From e7456a09bed89f0cbf47071cb1ee8a5b978653f7 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 27 Oct 2020 09:25:21 +0000 Subject: [PATCH 001/112] Template update for nf-core/tools version 1.11 --- .github/CONTRIBUTING.md | 2 +- .github/ISSUE_TEMPLATE/bug_report.md | 2 +- .github/workflows/awsfulltest.yml | 4 +++- .github/workflows/awstest.yml | 9 ++++----- CHANGELOG.md | 2 +- Dockerfile | 6 +++--- README.md | 10 +++++----- assets/nf-core-mhcquant_logo.png | Bin 12480 -> 428 bytes docs/README.md | 2 -- docs/images/nf-core-mhcquant_logo.png | Bin 21141 -> 428 bytes docs/output.md | 8 +++++++- docs/usage.md | 13 ++++++++++--- environment.yml | 2 +- nextflow.config | 5 ++++- nextflow_schema.json | 4 ++-- 15 files changed, 42 insertions(+), 27 deletions(-) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 31411f4c..507c885c 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -54,4 +54,4 @@ These tests are run both with the latest available version of `Nextflow` and als ## Getting help -For further information/help, please consult the [nf-core/mhcquant documentation](https://nf-co.re/mhcquant/docs) and don't hesitate to get in touch on the nf-core Slack [#mhcquant](https://nfcore.slack.com/channels/mhcquant) channel ([join our Slack here](https://nf-co.re/join/slack)). +For further information/help, please consult the [nf-core/mhcquant documentation](https://nf-co.re/mhcquant/usage) and don't hesitate to get in touch on the nf-core Slack [#mhcquant](https://nfcore.slack.com/channels/mhcquant) channel ([join our Slack here](https://nf-co.re/join/slack)). diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 8b03d572..e3ab148d 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -36,7 +36,7 @@ Steps to reproduce the behaviour: ## Container engine -- Engine: +- Engine: - version: - Image tag: diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 3d4ddd51..2d34845f 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -1,10 +1,12 @@ name: nf-core AWS full size tests -# This workflow is triggered on push to the master branch. +# This workflow is triggered on published releases. +# It can be additionally triggered manually with GitHub actions workflow dispatch. # It runs the -profile 'test_full' on AWS batch on: release: types: [published] + workflow_dispatch: jobs: run-awstest: diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 4e63c5c0..6ac6ba40 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -1,11 +1,10 @@ name: nf-core AWS test # This workflow is triggered on push to the master branch. -# It runs the -profile 'test' on AWS batch +# It can be additionally triggered manually with GitHub actions workflow dispatch. +# It runs the -profile 'test' on AWS batch. on: - push: - branches: - - master + workflow_dispatch: jobs: run-awstest: @@ -37,4 +36,4 @@ jobs: --job-name nf-core-mhcquant \ --job-queue $AWS_JOB_QUEUE \ --job-definition $AWS_JOB_DEFINITION \ - --container-overrides '{"command": ["nf-core/mhcquant", "-r '"${GITHUB_SHA}"' -profile test --outdir s3://'"${AWS_S3_BUCKET}"'/mhcquant/results-'"${GITHUB_SHA}"' -w s3://'"${AWS_S3_BUCKET}"'/mhcquant/work-'"${GITHUB_SHA}"' -with-tower"], "environment": [{"name": "TOWER_ACCESS_TOKEN", "value": "'"$TOWER_ACCESS_TOKEN"'"}]}'mhcquant/work-'"${GITHUB_SHA}"' -with-tower"], "environment": [{"name": "TOWER_ACCESS_TOKEN", "value": "'"$TOWER_ACCESS_TOKEN"'"}]}' + --container-overrides '{"command": ["nf-core/mhcquant", "-r '"${GITHUB_SHA}"' -profile test --outdir s3://'"${AWS_S3_BUCKET}"'/mhcquant/results-'"${GITHUB_SHA}"' -w s3://'"${AWS_S3_BUCKET}"'/mhcquant/work-'"${GITHUB_SHA}"' -with-tower"], "environment": [{"name": "TOWER_ACCESS_TOKEN", "value": "'"$TOWER_ACCESS_TOKEN"'"}]}' diff --git a/CHANGELOG.md b/CHANGELOG.md index f903fd66..41dffe4f 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.5.1 - [date] +## v1.6.0 - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/Dockerfile b/Dockerfile index 765f73a4..1194fc88 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.10.2 +FROM nfcore/base:1.11 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" @@ -7,10 +7,10 @@ COPY environment.yml / RUN conda env create --quiet -f /environment.yml && conda clean -a # Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-1.5.1/bin:$PATH +ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.0/bin:$PATH # Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-1.5.1 > nf-core-mhcquant-1.5.1.yml +RUN conda env export --name nf-core-mhcquant-1.6.0 > nf-core-mhcquant-1.6.0.yml # Instruct R processes to use these empty files instead of clashing with a local version RUN touch .Rprofile diff --git a/README.md b/README.md index 5998bce9..a6fcd51d 100644 --- a/README.md +++ b/README.md @@ -18,12 +18,12 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool 1. Install [`nextflow`](https://nf-co.re/usage/installation) -2. Install either [`Docker`](https://docs.docker.com/engine/installation/) or [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ +2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) or [`Podman`](https://podman.io/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ 3. Download the pipeline and test it on a minimal dataset with a single command: ```bash - nextflow run nf-core/mhcquant -profile test, + nextflow run nf-core/mhcquant -profile test, ``` > Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. @@ -33,14 +33,14 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool ```bash - nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 + nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 ``` -See [usage docs](docs/usage.md) for all of the available options when running the pipeline. +See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available options when running the pipeline. ## Documentation -The nf-core/mhcquant pipeline comes with documentation about the pipeline which you can read at [https://nf-core/mhcquant/docs](https://nf-core/mhcquant/docs) or find in the [`docs/` directory](docs). +The nf-core/mhcquant pipeline comes with documentation about the pipeline: [usage](https://nf-co.re/mhcquant/usage) and [output](https://nf-co.re/mhcquant/output). diff --git a/assets/nf-core-mhcquant_logo.png b/assets/nf-core-mhcquant_logo.png index e712888371753824e047a51e83ec3e8bac916500..d46347c2d217dd9a7c090367c55a068226f937c1 100644 GIT binary patch literal 428 zcmZ`#K~BRk5WM>pOV3aj5H~9lG(l7

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zjP>>>^LsXLnwGt`_y{E)D>94Ccc=V@P&?3#6S+6bBf`9w1*2D>GNFqQ?Pn3^imms7 z3BsSr+}d*{&AWJTRY)1AvPmduh!np4$DXP*Ox zCUD`v&>R|hS7;8H{b4(CMeK8|5Htr?2r$k8*UFGR1w*aeC?x)m0=Xf9u~pfRN$|~` m2cWyn0z|$4uhIL35IE`+|BG&1koeCe2~^(<@>16|?tcIl*S=r? diff --git a/docs/output.md b/docs/output.md index eece0771..702a557e 100644 --- a/docs/output.md +++ b/docs/output.md @@ -1,5 +1,11 @@ # nf-core/mhcquant: Output +## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/output](https://nf-co.re/mhcquant/output) + +> _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ + +## Introduction + This document describes the output produced by the pipeline. Most of the plots are taken from the MultiQC report, which summarises results at the end of the pipeline. The directories listed below will be created in the results directory after the pipeline has finished. All paths are relative to the top-level results directory. @@ -40,7 +46,7 @@ For more information about how to use MultiQC reports, see [https://multiqc.info **Output files:** -* `multiqc/` +* `multiqc/` * `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. * `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. * `multiqc_plots/`: directory containing static images from the report in various formats. diff --git a/docs/usage.md b/docs/usage.md index c4456fb4..41f7fa67 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -1,5 +1,9 @@ # nf-core/mhcquant: Usage +## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) + +> _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ + ## Introduction @@ -47,7 +51,7 @@ This version number will be logged in reports when you run the pipeline, so that Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. -Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Conda) - see below. +Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Conda) - see below. > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. @@ -64,8 +68,11 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof * `singularity` * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) +* `podman` + * A generic configuration profile to be used with [Podman](https://podman.io/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `conda` - * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker or Singularity. + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity or Podman. * A generic configuration profile to be used with [Conda](https://conda.io/docs/) * Pulls most software from [Bioconda](https://bioconda.github.io/) * `test` @@ -98,7 +105,7 @@ process { See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. -If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition below). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. +If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). diff --git a/environment.yml b/environment.yml index 9286ea24..3d2d0897 100644 --- a/environment.yml +++ b/environment.yml @@ -1,6 +1,6 @@ # You can use this file to create a conda environment for this pipeline: # conda env create -f environment.yml -name: nf-core-mhcquant-1.5.1 +name: nf-core-mhcquant-1.6.0 channels: - conda-forge - bioconda diff --git a/nextflow.config b/nextflow.config index 48ecd6cd..6b208434 100644 --- a/nextflow.config +++ b/nextflow.config @@ -71,6 +71,9 @@ profiles { singularity.enabled = true singularity.autoMounts = true } + podman { + podman.enabled = true + } test { includeConfig 'conf/test.config' } } @@ -113,7 +116,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=19.10.0' - version = '1.5.1' + version = '1.6.0' } // Function to ensure that resource requirements don't go beyond diff --git a/nextflow_schema.json b/nextflow_schema.json index eb6f82bb..3ba8c1d0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -1,5 +1,5 @@ { - "$schema": "https://json-schema.org/draft-07/schema", + "$schema": "http://json-schema.org/draft-07/schema", "$id": "https://raw.githubusercontent.com/nf-core/mhcquant/master/nextflow_schema.json", "title": "nf-core/mhcquant pipeline parameters", "description": "Identify and quantify peptides from mass spectrometry raw data", @@ -101,7 +101,7 @@ "link", "copy", "copyNoFollow", - "mov" + "move" ] }, "name": { From 9be44f9d5f73a027de75084dae4e327eea446c12 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 19 Nov 2020 13:47:29 +0000 Subject: [PATCH 002/112] Template update for nf-core/tools version 1.12 --- .github/ISSUE_TEMPLATE/bug_report.md | 7 ++++- .github/ISSUE_TEMPLATE/config.yml | 8 +++++ .github/ISSUE_TEMPLATE/feature_request.md | 6 ++++ .github/workflows/awsfulltest.yml | 7 +++-- .github/workflows/awstest.yml | 2 +- .github/workflows/branch.yml | 2 +- .github/workflows/ci.yml | 12 +++++--- .github/workflows/linting.yml | 13 ++++++-- .github/workflows/linting_comment.yml | 29 ++++++++++++++++++ .github/workflows/push_dockerhub_dev.yml | 28 +++++++++++++++++ ...ckerhub.yml => push_dockerhub_release.yml} | 15 ++------- Dockerfile | 2 +- README.md | 2 +- assets/nf-core-mhcquant_logo.png | Bin 428 -> 12480 bytes assets/sendmail_template.txt | 2 +- docs/images/nf-core-mhcquant_logo.png | Bin 428 -> 21141 bytes main.nf | 14 ++++----- nextflow.config | 5 +-- 18 files changed, 116 insertions(+), 38 deletions(-) create mode 100644 .github/ISSUE_TEMPLATE/config.yml create mode 100644 .github/workflows/linting_comment.yml create mode 100644 .github/workflows/push_dockerhub_dev.yml rename .github/workflows/{push_dockerhub.yml => push_dockerhub_release.yml} (68%) diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index e3ab148d..6fa1f255 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -1,10 +1,15 @@ +--- +name: Bug report +about: Report something that is broken or incorrect +labels: bug +--- + diff --git a/.github/ISSUE_TEMPLATE/config.yml b/.github/ISSUE_TEMPLATE/config.yml new file mode 100644 index 00000000..c283b9b4 --- /dev/null +++ b/.github/ISSUE_TEMPLATE/config.yml @@ -0,0 +1,8 @@ +blank_issues_enabled: false +contact_links: + - name: Join nf-core + url: https://nf-co.re/join + about: Please join the nf-core community here + - name: "Slack #mhcquant channel" + url: https://nfcore.slack.com/channels/mhcquant + about: Discussion about the nf-core/mhcquant pipeline diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index 1d41f3e7..c8b4a06a 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -1,3 +1,9 @@ +--- +name: Feature request +about: Suggest an idea for the nf-core website +labels: enhancement +--- + +## Check Documentation + +I have checked the following places for your error: + +- [ ] [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) +- [ ] [nf-core/mhcquant pipeline documentation](https://nf-co.re/nf-core/mhcquant/usage) + ## Description of the bug @@ -28,6 +35,13 @@ Steps to reproduce the behaviour: +## Log files + +Have you provided the following extra information/files: + +- [ ] The command used to run the pipeline +- [ ] The `.nextflow.log` file + ## System - Hardware: diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 22e1e2d6..3eb38719 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -13,8 +13,14 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq ## PR checklist -- [ ] This comment contains a description of changes (with reason) -- [ ] `CHANGELOG.md` is updated +- [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! -- [ ] Documentation in `docs` is updated -- [ ] If necessary, also make a PR on the [nf-core/mhcquant branch on the nf-core/test-datasets repo](https://github.com/nf-core/test-datasets/pull/new/nf-core/mhcquant) + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. +- [ ] Make sure your code lints (`nf-core lint .`). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). +- [ ] Usage Documentation in `docs/usage.md` is updated. +- [ ] Output Documentation in `docs/output.md` is updated. +- [ ] `CHANGELOG.md` is updated. +- [ ] `README.md` is updated (including new tool citations and authors/contributors). diff --git a/.github/markdownlint.yml b/.github/markdownlint.yml index 96b12a70..8d7eb53b 100644 --- a/.github/markdownlint.yml +++ b/.github/markdownlint.yml @@ -1,5 +1,12 @@ # Markdownlint configuration file -default: true, +default: true line-length: false no-duplicate-header: siblings_only: true +no-inline-html: + allowed_elements: + - img + - p + - kbd + - details + - summary diff --git a/Dockerfile b/Dockerfile index 386a9417..c08c74ee 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.12 +FROM nfcore/base:1.12.1 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" diff --git a/README.md b/README.md index a11021de..19516a74 100644 --- a/README.md +++ b/README.md @@ -12,6 +12,9 @@ ## Introduction + +**nf-core/mhcquant** is a bioinformatics best-practise analysis pipeline for + The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It comes with docker containers making installation trivial and results highly reproducible. ## Quick Start @@ -38,6 +41,15 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available options when running the pipeline. +## Pipeline Summary + +By default, the pipeline currently performs the following: + + + +* Sequencing quality control (`FastQC`) +* Overall pipeline run summaries (`MultiQC`) + ## Documentation The nf-core/mhcquant pipeline comes with documentation about the pipeline: [usage](https://nf-co.re/mhcquant/usage) and [output](https://nf-co.re/mhcquant/output). @@ -48,13 +60,18 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline: [usag nf-core/mhcquant was originally written by Leon Bichmann. +We thank the following people for their extensive assistance in the development +of this pipeline: + + + ## Contributions and Support If you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md). For further information or help, don't hesitate to get in touch on the [Slack `#mhcquant` channel](https://nfcore.slack.com/channels/mhcquant) (you can join with [this invite](https://nf-co.re/join/slack)). -## Citation +## Citations @@ -67,3 +84,7 @@ You can cite the `nf-core` publication as follows: > > _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x). > ReadCube: [Full Access Link](https://rdcu.be/b1GjZ) + +In addition, references of tools and data used in this pipeline are as follows: + + diff --git a/assets/nf-core-mhcquant_logo.png b/assets/nf-core-mhcquant_logo.png index e712888371753824e047a51e83ec3e8bac916500..9b802179722f9e64997849478f50007459e3188d 100644 GIT binary patch literal 109123 zcmeFXhgZ{C_dOiI5tXK*BGP7%BGP+J7)KNX0tzY}M4I#_EtKG(AW|X;y{a@30#ZT` zMMfZ0r6lwsozP1Hge30=N9Xzd5AXM`Wm&qox%ZrX_SyT~MBUTZW;=7`3oJc83c=9X{HRe8B&y@}tlE6%`$=cv5>836b}!x*FMFwuPp85=C9ZN__~I|+w-J&> 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"${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/WholeGenomeFasta/genome.fa" @@ -33,7 +33,7 @@ params { bed12 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.bed" mito_name = "chrM" macs_gsize = "2.7e9" - blacklist = "${baseDir}/assets/blacklists/hg38-blacklist.bed" + blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" } 'GRCm38' { fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" @@ -46,7 +46,7 @@ params { readme = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/README.txt" mito_name = "MT" macs_gsize = "1.87e9" - blacklist = "${baseDir}/assets/blacklists/GRCm38-blacklist.bed" + blacklist = "${projectDir}/assets/blacklists/GRCm38-blacklist.bed" } 'TAIR10' { fasta = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/WholeGenomeFasta/genome.fa" @@ -270,7 +270,7 @@ params { bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.bed" mito_name = "chrM" macs_gsize = "2.7e9" - blacklist = "${baseDir}/assets/blacklists/hg38-blacklist.bed" + blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" } 'hg19' { fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/WholeGenomeFasta/genome.fa" @@ -283,7 +283,7 @@ params { readme = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/README.txt" mito_name = "chrM" macs_gsize = "2.7e9" - blacklist = "${baseDir}/assets/blacklists/hg19-blacklist.bed" + blacklist = "${projectDir}/assets/blacklists/hg19-blacklist.bed" } 'mm10' { fasta = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/WholeGenomeFasta/genome.fa" @@ -296,7 +296,7 @@ params { readme = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/README.txt" mito_name = "chrM" macs_gsize = "1.87e9" - blacklist = "${baseDir}/assets/blacklists/mm10-blacklist.bed" + blacklist = "${projectDir}/assets/blacklists/mm10-blacklist.bed" } 'bosTau8' { fasta = 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zQQiwil&9L%vGSRM+9Qg~{CLqy zTw)7xT?x&yuC;lVFI{=-Cj=rTxzr-#<&0rG^`^pg0TfcgtS<-^yIzqP__{Q?bIoo~ zbm{SfdEBA$^E%eY)7h(C(d4CER+bLtaYvz1=jtMI#&ukr*?fWVZL+bKuXX`^lv3a{ zBjv^lrNMbmqjrixM!goUvY_Y@v)Txn2?*ce7att zu+^Jp?RnMih}yYVu%GJ#i7fQHDX7w&u6^71&pZp?rW}66oq8^bdmu;U;F;TgfE&z8 zP;5guzKoSonZdeUZHX=XfOB-Qpk`vR!2hW9M)=~$oF$J@A~FWJe<(80^O(K$uDwp? zjP>>>^LsXLnwGt`_y{E)D>94Ccc=V@P&?3#6S+6bBf`9w1*2D>GNFqQ?Pn3^imms7 z3BsSr+}d*{&AWJTRY)1AvPmduh!np4$DXP*Ox zCUD`v&>R|hS7;8H{b4(CMeK8|5Htr?2r$k8*UFGR1w*aeC?x)m0=Xf9u~pfRN$|~` m2cWyn0z|$4uhIL35IE`+|BG&1koeCe2~^(<@>16|?tcIl*S=r? diff --git a/main.nf b/main.nf index bdeab271..7f4e3ce7 100644 --- a/main.nf +++ b/main.nf @@ -336,7 +336,7 @@ workflow.onComplete { def email_html = html_template.toString() // Render the sendmail template - def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, baseDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: params.max_multiqc_email_size.toBytes() ] + def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: params.max_multiqc_email_size.toBytes() ] def sf = new File("$projectDir/assets/sendmail_template.txt") def sendmail_template = engine.createTemplate(sf).make(smail_fields) def sendmail_html = sendmail_template.toString() From 1ce6abc95e22bb533d1f82b3cd7f36a236905607 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 20 Jan 2021 10:30:51 +0100 Subject: [PATCH 004/112] Restructure preprocessing --- Dockerfile => XDockerfile | 0 environment.yml => Xenvironment.yml | 0 conf/modules.config | 28 + lib/Checks.groovy | 101 + lib/Completion.groovy | 127 + lib/Headers.groovy | 43 + lib/Schema.groovy | 228 ++ main.nf | 2432 ++++++++--------- modules/local/process/functions.nf | 59 + .../local/process/get_software_versions.nf | 36 + modules/local/process/samplesheet_check.nf | 50 + modules/local/subworkflow/input_check.nf | 23 + modules/nf-core/software/fastqc/functions.nf | 59 + modules/nf-core/software/fastqc/main.nf | 47 + modules/nf-core/software/fastqc/meta.yml | 72 + modules/nf-core/software/multiqc/functions.nf | 59 + modules/nf-core/software/multiqc/main.nf | 35 + modules/nf-core/software/multiqc/meta.yml | 60 + 18 files changed, 2191 insertions(+), 1268 deletions(-) rename Dockerfile => XDockerfile (100%) rename environment.yml => Xenvironment.yml (100%) create mode 100644 conf/modules.config create mode 100644 lib/Checks.groovy create mode 100644 lib/Completion.groovy create mode 100644 lib/Headers.groovy create mode 100644 lib/Schema.groovy create mode 100644 modules/local/process/functions.nf create mode 100644 modules/local/process/get_software_versions.nf create mode 100644 modules/local/process/samplesheet_check.nf create mode 100644 modules/local/subworkflow/input_check.nf create mode 100644 modules/nf-core/software/fastqc/functions.nf create mode 100644 modules/nf-core/software/fastqc/main.nf create mode 100644 modules/nf-core/software/fastqc/meta.yml create mode 100644 modules/nf-core/software/multiqc/functions.nf create mode 100644 modules/nf-core/software/multiqc/main.nf create mode 100644 modules/nf-core/software/multiqc/meta.yml diff --git a/Dockerfile b/XDockerfile similarity index 100% rename from Dockerfile rename to XDockerfile diff --git a/environment.yml b/Xenvironment.yml similarity index 100% rename from environment.yml rename to Xenvironment.yml diff --git a/conf/modules.config b/conf/modules.config new file mode 100644 index 00000000..f26191e0 --- /dev/null +++ b/conf/modules.config @@ -0,0 +1,28 @@ +/* + * -------------------------------------------------- + * Config file for defining DSL2 per module options + * -------------------------------------------------- + * + * Available keys to override module options: + * args = Additional arguments appended to command in module. + * args2 = Second set of arguments appended to command in module (multi-tool modules). + * publish_dir = Directory to publish results. + * publish_by_id = Publish results in separate folders by meta.id value. + * publish_files = Groovy map where key = "file_ext" and value = "directory" to publish results for that file extension + * The value of "directory" is appended to the standard "publish_dir" path as defined above. + * If publish_files == null (unspecified) - All files are published. + * If publish_files == false - No files are published. + * suffix = File name suffix for output files. + * + */ + +params { + modules { + 'fastqc' { + args = "--quiet" + } + 'multiqc' { + args = "" + } + } +} diff --git a/lib/Checks.groovy b/lib/Checks.groovy new file mode 100644 index 00000000..16747ed8 --- /dev/null +++ b/lib/Checks.groovy @@ -0,0 +1,101 @@ +/* + * This file holds several functions used to perform standard checks for the nf-core pipeline template. + */ + +import org.yaml.snakeyaml.Yaml + +class Checks { + + static void check_conda_channels(log) { + Yaml parser = new Yaml() + def channels = [] + try { + def config = parser.load("conda config --show channels".execute().text) + channels = config.channels + } catch(NullPointerException | IOException e) { + log.warn "Could not verify conda channel configuration." + return + } + + // Check that all channels are present + def required_channels = ['conda-forge', 'bioconda', 'defaults'] + def conda_check_failed = !required_channels.every { ch -> ch in channels } + + // Check that they are in the right order + conda_check_failed |= !(channels.indexOf('conda-forge') < channels.indexOf('bioconda')) + conda_check_failed |= !(channels.indexOf('bioconda') < channels.indexOf('defaults')) + + if (conda_check_failed) { + log.warn "=============================================================================\n" + + " There is a problem with your Conda configuration!\n\n" + + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + + " Please refer to https://bioconda.github.io/user/install.html#set-up-channels\n" + + " NB: The order of the channels matters!\n" + + "===================================================================================" + } + } + + static void aws_batch(workflow, params) { + if (workflow.profile.contains('awsbatch')) { + assert (params.awsqueue && params.awsregion) : "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" + // Check outdir paths to be S3 buckets if running on AWSBatch + // related: https://github.com/nextflow-io/nextflow/issues/813 + assert params.outdir.startsWith('s3:') : "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" + // Prevent trace files to be stored on S3 since S3 does not support rolling files. + assert !params.tracedir.startsWith('s3:') : "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." + } + } + + static void hostname(workflow, params, log) { + Map colors = Headers.log_colours(params.monochrome_logs) + if (params.hostnames) { + def hostname = "hostname".execute().text.trim() + params.hostnames.each { prof, hnames -> + hnames.each { hname -> + if (hostname.contains(hname) && !workflow.profile.contains(prof)) { + log.info "=${colors.yellow}====================================================${colors.reset}=\n" + + "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + + " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + + " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + + "=${colors.yellow}====================================================${colors.reset}=" + } + } + } + } + } + + // Citation string + private static String citation(workflow) { + return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + + "* The pipeline\n" + + " https://doi.org/10.5281/zenodo.1400710\n\n" + + "* The nf-core framework\n" + + " https://dx.doi.org/10.1038/s41587-020-0439-x\n" + + " https://rdcu.be/b1GjZ\n\n" + + "* Software dependencies\n" + + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" + } + + // Exit pipeline if incorrect --genome key provided + static void genome_exists(params, log) { + if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { + log.error "=============================================================================\n" + + " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + + " Currently, the available genome keys are:\n" + + " ${params.genomes.keySet().join(", ")}\n" + + "=============================================================================" + System.exit(0) + } + } + + // Get attribute from genome config file e.g. fasta + static String get_genome_attribute(params, attribute) { + def val = '' + if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { + if (params.genomes[ params.genome ].containsKey(attribute)) { + val = params.genomes[ params.genome ][ attribute ] + } + } + return val + } +} diff --git a/lib/Completion.groovy b/lib/Completion.groovy new file mode 100644 index 00000000..e745c986 --- /dev/null +++ b/lib/Completion.groovy @@ -0,0 +1,127 @@ +/* + * Functions to be run on completion of pipeline + */ + +class Completion { + static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[]) { + + // Set up the e-mail variables + def subject = "[$workflow.manifest.name] Successful: $workflow.runName" + if (!workflow.success) { + subject = "[$workflow.manifest.name] FAILED: $workflow.runName" + } + + def summary = [:] + for (group in summary_params.keySet()) { + summary << summary_params[group] + } + + def misc_fields = [:] + misc_fields['Date Started'] = workflow.start + misc_fields['Date Completed'] = workflow.complete + misc_fields['Pipeline script file path'] = workflow.scriptFile + misc_fields['Pipeline script hash ID'] = workflow.scriptId + if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository + if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId + if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision + misc_fields['Nextflow Version'] = workflow.nextflow.version + misc_fields['Nextflow Build'] = workflow.nextflow.build + misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp + + def email_fields = [:] + email_fields['version'] = workflow.manifest.version + email_fields['runName'] = workflow.runName + email_fields['success'] = workflow.success + email_fields['dateComplete'] = workflow.complete + email_fields['duration'] = workflow.duration + email_fields['exitStatus'] = workflow.exitStatus + email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + email_fields['errorReport'] = (workflow.errorReport ?: 'None') + email_fields['commandLine'] = workflow.commandLine + email_fields['projectDir'] = workflow.projectDir + email_fields['summary'] = summary << misc_fields + + // On success try attach the multiqc report + def mqc_report = null + try { + if (workflow.success && !params.skip_multiqc) { + mqc_report = multiqc_report.getVal() + if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { + if (mqc_report.size() > 1) { + log.warn "[$workflow.manifest.name] Found multiple reports from process 'MULTIQC', will use only one" + } + mqc_report = mqc_report[0] + } + } + } catch (all) { + log.warn "[$workflow.manifest.name] Could not attach MultiQC report to summary email" + } + + // Check if we are only sending emails on failure + def email_address = params.email + if (!params.email && params.email_on_fail && !workflow.success) { + email_address = params.email_on_fail + } + + // Render the TXT template + def engine = new groovy.text.GStringTemplateEngine() + def tf = new File("$projectDir/assets/email_template.txt") + def txt_template = engine.createTemplate(tf).make(email_fields) + def email_txt = txt_template.toString() + + // Render the HTML template + def hf = new File("$projectDir/assets/email_template.html") + def html_template = engine.createTemplate(hf).make(email_fields) + def email_html = html_template.toString() + + // Render the sendmail template + def max_multiqc_email_size = params.max_multiqc_email_size as nextflow.util.MemoryUnit + def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes()] + def sf = new File("$projectDir/assets/sendmail_template.txt") + def sendmail_template = engine.createTemplate(sf).make(smail_fields) + def sendmail_html = sendmail_template.toString() + + // Send the HTML e-mail + Map colors = Headers.log_colours(params.monochrome_logs) + if (email_address) { + try { + if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } + // Try to send HTML e-mail using sendmail + [ 'sendmail', '-t' ].execute() << sendmail_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" + } catch (all) { + // Catch failures and try with plaintext + def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] + if ( mqc_report.size() <= max_multiqc_email_size.toBytes() ) { + mail_cmd += [ '-A', mqc_report ] + } + mail_cmd.execute() << email_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" + } + } + + // Write summary e-mail HTML to a file + def output_d = new File("${params.outdir}/pipeline_info/") + if (!output_d.exists()) { + output_d.mkdirs() + } + def output_hf = new File(output_d, "pipeline_report.html") + output_hf.withWriter { w -> w << email_html } + def output_tf = new File(output_d, "pipeline_report.txt") + output_tf.withWriter { w -> w << email_txt } + } + + static void summary(workflow, params, log) { + Map colors = Headers.log_colours(params.monochrome_logs) + if (workflow.success) { + if (workflow.stats.ignoredCount == 0) { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" + } else { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" + } + } else { + Checks.hostname(workflow, params, log) + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" + } + } +} \ No newline at end of file diff --git a/lib/Headers.groovy b/lib/Headers.groovy new file mode 100644 index 00000000..15d1d388 --- /dev/null +++ b/lib/Headers.groovy @@ -0,0 +1,43 @@ +/* + * This file holds several functions used to render the nf-core ANSI header. + */ + +class Headers { + + private static Map log_colours(Boolean monochrome_logs) { + Map colorcodes = [:] + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['yellow_bold'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + colorcodes['red'] = monochrome_logs ? '' : "\033[1;91m" + return colorcodes + } + + static String dashed_line(monochrome_logs) { + Map colors = log_colours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" + } + + static String nf_core(workflow, monochrome_logs) { + Map colors = log_colours(monochrome_logs) + String.format( + """\n + ${dashed_line(monochrome_logs)} + ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} + ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} + ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} + ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} + ${colors.green}`._,._,\'${colors.reset} + ${colors.purple} ${workflow.manifest.name} v${workflow.manifest.version}${colors.reset} + ${dashed_line(monochrome_logs)} + """.stripIndent() + ) + } +} diff --git a/lib/Schema.groovy b/lib/Schema.groovy new file mode 100644 index 00000000..c2cad355 --- /dev/null +++ b/lib/Schema.groovy @@ -0,0 +1,228 @@ +/* + * This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. + */ + +import groovy.json.JsonSlurper + +class Schema { + /* + * This method tries to read a JSON params file + */ + private static LinkedHashMap params_load(String json_schema) { + def params_map = new LinkedHashMap() + try { + params_map = params_read(json_schema) + } catch (Exception e) { + println "Could not read parameters settings from JSON. $e" + params_map = new LinkedHashMap() + } + return params_map + } + + /* + Method to actually read in JSON file using Groovy. + Group (as Key), values are all parameters + - Parameter1 as Key, Description as Value + - Parameter2 as Key, Description as Value + .... + Group + - + */ + private static LinkedHashMap params_read(String json_schema) throws Exception { + def json = new File(json_schema).text + def Map json_params = (Map) new JsonSlurper().parseText(json).get('definitions') + /* Tree looks like this in nf-core schema + * definitions <- this is what the first get('definitions') gets us + group 1 + title + description + properties + parameter 1 + type + description + parameter 2 + type + description + group 2 + title + description + properties + parameter 1 + type + description + */ + def params_map = new LinkedHashMap() + json_params.each { key, val -> + def Map group = json_params."$key".properties // Gets the property object of the group + def title = json_params."$key".title + def sub_params = new LinkedHashMap() + group.each { innerkey, value -> + sub_params.put(innerkey, value) + } + params_map.put(title, sub_params) + } + return params_map + } + + /* + * Get maximum number of characters across all parameter names + */ + private static Integer params_max_chars(params_map) { + Integer max_chars = 0 + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (param.size() > max_chars) { + max_chars = param.size() + } + } + } + return max_chars + } + + /* + * Beautify parameters for --help + */ + private static String params_help(workflow, params, json_schema, command) { + String output = Headers.nf_core(workflow, params.monochrome_logs) + "\n" + output += "Typical pipeline command:\n\n" + output += " ${command}\n\n" + def params_map = params_load(json_schema) + def max_chars = params_max_chars(params_map) + 1 + for (group in params_map.keySet()) { + output += group + "\n" + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + def type = "[" + group_params.get(param).type + "]" + def description = group_params.get(param).description + output += " \u001B[1m--" + param.padRight(max_chars) + "\u001B[1m" + type.padRight(10) + description + "\n" + } + output += "\n" + } + output += Headers.dashed_line(params.monochrome_logs) + output += "\n\n" + Checks.citation(workflow) + output += "\n\n" + Headers.dashed_line(params.monochrome_logs) + return output + } + + /* + * Groovy Map summarising parameters/workflow options used by the pipeline + */ + private static LinkedHashMap params_summary_map(workflow, params, json_schema) { + // Get a selection of core Nextflow workflow options + def Map workflow_summary = [:] + if (workflow.revision) { + workflow_summary['revision'] = workflow.revision + } + workflow_summary['runName'] = workflow.runName + if (workflow.containerEngine) { + workflow_summary['containerEngine'] = "$workflow.containerEngine" + } + if (workflow.container) { + workflow_summary['container'] = "$workflow.container" + } + workflow_summary['launchDir'] = workflow.launchDir + workflow_summary['workDir'] = workflow.workDir + workflow_summary['projectDir'] = workflow.projectDir + workflow_summary['userName'] = workflow.userName + workflow_summary['profile'] = workflow.profile + workflow_summary['configFiles'] = workflow.configFiles.join(', ') + + // Get pipeline parameters defined in JSON Schema + def Map params_summary = [:] + def blacklist = ['hostnames'] + def params_map = params_load(json_schema) + for (group in params_map.keySet()) { + def sub_params = new LinkedHashMap() + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (params.containsKey(param) && !blacklist.contains(param)) { + def params_value = params.get(param) + def schema_value = group_params.get(param).default + def param_type = group_params.get(param).type + if (schema_value == null) { + if (param_type == 'boolean') { + schema_value = false + } + if (param_type == 'string') { + schema_value = '' + } + if (param_type == 'integer') { + schema_value = 0 + } + } else { + if (param_type == 'string') { + if (schema_value.contains('$projectDir') || schema_value.contains('${projectDir}')) { + def sub_string = schema_value.replace('\$projectDir','') + sub_string = sub_string.replace('\${projectDir}','') + if (params_value.contains(sub_string)) { + schema_value = params_value + } + } + if (schema_value.contains('$params.outdir') || schema_value.contains('${params.outdir}')) { + def sub_string = schema_value.replace('\$params.outdir','') + sub_string = sub_string.replace('\${params.outdir}','') + if ("${params.outdir}${sub_string}" == params_value) { + schema_value = params_value + } + } + } + } + + if (params_value != schema_value) { + sub_params.put("$param", params_value) + } + } + } + params_summary.put(group, sub_params) + } + return [ 'Core Nextflow options' : workflow_summary ] << params_summary + } + + /* + * Beautify parameters for summary and return as string + */ + private static String params_summary_log(workflow, params, json_schema) { + String output = Headers.nf_core(workflow, params.monochrome_logs) + "\n" + def params_map = params_summary_map(workflow, params, json_schema) + def max_chars = params_max_chars(params_map) + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + if (group_params) { + output += group + "\n" + for (param in group_params.keySet()) { + output += " \u001B[1m" + param.padRight(max_chars) + ": \u001B[1m" + group_params.get(param) + "\n" + } + output += "\n" + } + } + output += Headers.dashed_line(params.monochrome_logs) + output += "\n\n" + Checks.citation(workflow) + output += "\n\n" + Headers.dashed_line(params.monochrome_logs) + return output + } + + static String params_summary_multiqc(workflow, summary) { + String summary_section = '' + for (group in summary.keySet()) { + def group_params = summary.get(group) // This gets the parameters of that particular group + if (group_params) { + summary_section += "

$group

\n" + summary_section += "
\n" + for (param in group_params.keySet()) { + summary_section += "
$param
${group_params.get(param) ?: 'N/A'}
\n" + } + summary_section += "
\n" + } + } + + String yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" + yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" + yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" + yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" + yaml_file_text += "plot_type: 'html'\n" + yaml_file_text += "data: |\n" + yaml_file_text += "${summary_section}" + return yaml_file_text + } +} diff --git a/main.nf b/main.nf index 4ba0a49e..f531aa9e 100644 --- a/main.nf +++ b/main.nf @@ -10,330 +10,236 @@ ---------------------------------------------------------------------------------------- */ -def helpMessage() { - log.info nfcoreHeader() - log.info""" - - Usage: - - The typical command for running the pipeline is as follows: - - nextflow run nf-core/mhcquant --input 'sample_sheet.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset -profile standard,docker - - Mandatory arguments: - --input [file] Path to sample sheet (specifying raw or mzml files) - --fasta [file] Path to Fasta reference - -profile [str] Configuration profile to use. Can use multiple (comma separated) - Available: docker, singularity, test, awsbatch and more - Mass Spectrometry Search: - --peptide_min_length [int] Minimum peptide length for filtering - --peptide_max_length [int] Maximum peptide length for filtering - --precursor_mass_tolerance [int Mass tolerance of precursor mass (ppm) - --fragment_mass_tolerance [int] Mass tolerance of fragment mass bin (ppm) - --fragment_bin_offset [int] Offset of fragment mass bin (Comet specific parameter) - --use_x_ions [bool] Use x ions for spectral matching in addition - --use_z_ions [bool] Use z ions for spectral matching in addition - --use_a_ions [bool] Use a ions for spectral matching in addition - --use_c_ions [bool] Use c ions for spectral matching in addition - --use_NL_ions [bool] Use NL ions for spectral matching in addition - --remove_precursor_peak [bool] Remove the precursor peak from the MS2 spectra - --fdr_threshold [int] Threshold for FDR filtering - --fdr_level [str] Level of FDR calculation ('peptide-level-fdrs', 'psm-level-fdrs', 'protein-level-fdrs') - --digest_mass_range [int] Mass range of peptides considered for matching - --activation_method [str] Fragmentation method ('ALL', 'CID', 'ECD', 'ETD', 'PQD', 'HCD', 'IRMPD') - --enzyme [str] Enzymatic cleavage ('unspecific cleavage', 'Trypsin', see OpenMS enzymes) - --number_mods [int] Maximum number of modifications of PSMs - --fixed_mods [str] Fixed modifications ('Carbamidomethyl (C)', see OpenMS modifications) - --variable_mods [str] Variable modifications ('Oxidation (M)', see OpenMS modifications) - --num_hits [int] Number of reported hits - --run_centroidisation [bool] Specify whether mzml data is peak picked or not (true, false) - --pick_ms_levels [int] The ms level used for peak picking (eg. 1, 2) - --prec_charge [str] Precursor charge (eg. "2:3") - --max_rt_alignment_shift [int] Maximal retention time shift (sec) resulting from linear alignment - --spectrum_batch_size [int] Size of Spectrum batch for Comet processing (Decrease/Increase depending on Memory Availability) - --description_correct_features [int] Percolator: Description of correct features for Percolator (0, 1, 2, 4, 8, see Percolator retention time and calibration) - --klammer [bool] Percolator: Retention time features are calculated as in Klammer et al. instead of with Elude. - --subset_max_train [int] Percolator: Only train an SVM on a subset of PSMs, and use the resulting score vector to evaluate the other PSMs. - Recommended when analyzing huge numbers (>1 million) of PSMs. When set to 0, all PSMs are used for training as normal. - --predict_RT [bool] Retention time prediction for identified peptides - --skip_decoy_generation [bool] Use a fasta database that already includes decoy sequences - --skip_quantification [bool] Do not run steps for peptide quantification (For example in case of problematic RT Alignment) - --quantification_fdr [bool] Assess and assign ids matched between runs with an additional quantification FDR - --quantification_min_prob [int] Specify a minimum probability cut off for quantification - - Binding Predictions: - --allele_sheet [file] Path to file including Sample wise HLA class 1 and class 2 allele information - --predict_class_1 [bool] Whether a class 1 affinity prediction using MHCFlurry should be run on the results - check if alleles are supported (true, false) - --predict_class_2 [bool] Whether a class 2 affinity prediction using MHCNuggets should be run on the results - check if alleles are supported (true, false) - --refine_fdr_on_predicted_subset[bool] Whether affinity predictions using MHCFlurry should be used to subset PSMs and refine the FDR (true, false) - --subset_affinity_threshold [int] Predicted affinity threshold (nM) which will be applied to subset PSMs in FDR refinement. (eg. 500) - - Variants: - --vcf_sheet [file] Path to file including Sample wise vcf information - --include_proteins_from_vcf [bool] Whether to use a provided vcf file to generate proteins and include them in the database search (true, false) - --variant_annotation_style [str] Specify which software style was used to carry out the variant annotation in the vcf ("SNPEFF","VEP","ANNOVAR") - --variant_reference [str] Specify reference genome used for variant annotation ("GRCH37","GRCH38") - --variant_indel_filter [bool] Remove insertions and deletions from vcf (true, false) - --variant_frameshift_filter [bool] Remove insertions and deltionns causing frameshifts from vcf (true, false) - --variant_snp_filter [bool] Remove snps from vcf (true, false) - - Other options: - --outdir [file] The output directory where the results will be saved - --email [email] Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits - --email_on_fail [email] Same as --email, except only send mail if the workflow is not successful - -name [str] Name for the pipeline run. If not specified, Nextflow will automatically generate a random mnemonic - - AWSBatch options: - --awsqueue [str] The AWSBatch JobQueue that needs to be set when running on AWSBatch - --awsregion [str] The AWS Region for your AWS Batch job to run on - --awscli [str] Path to the AWS CLI tool - """.stripIndent() -} +nextflow.enable.dsl = 2 -// Show help message +//////////////////////////////////////////////////// +/* -- PRINT HELP -- */ +//////////////////////////////////////////////////// + +def json_schema = "$projectDir/nextflow_schema.json" if (params.help) { - helpMessage() + log.info nfcoreHeader() + def command = "nextflow run nf-core/mhcquant --input 'sample_sheet.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset -profile standard,docker" + log.info Schema.params_help(workflow, params, json_schema, command) exit 0 } -// Validate inputs -//MS Input -sample_sheet = file(params.input) - -Channel.from( sample_sheet ) - .splitCsv(header: true, sep:'\t') - .map { col -> tuple("${col.ID}", "${col.Sample}", "${col.Condition}", file("${col.ReplicateFileName}", checkifExists: true))} - .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])]} - .into { ch_samples_from_sheet; ch_samples_for_fasta; input_branch} +//////////////////////////////////////////////////// +/* -- LOCAL PARAMETER VALUES -- */ +//////////////////////////////////////////////////// +// Database options +params.inlude_proteins_from_vcf = false +params.skip_decoy_generation = false -input_branch.branch { - raw: hasExtension(it[3], 'raw') - mzML: hasExtension(it[3], 'mzML') - other: true -}.set{ms_files} +// Mass Spectronomy data processing options +params.use_x_ions = false +params.use_z_ions = false +params.use_a_ions = false +params.use_c_ions = false +params.use_NL_ions = false +params.remove_precursor_peak = false -ms_files.other.subscribe { row -> log.warn("unknown format for entry " + row[3] + " in provided sample sheet. ignoring line."); exit 1 } +// FDR scoring options +params.refine_fdr_on_predicted_subset = false +params.subset_affinity_threshold = 500 +// Quantification options +params.quantification_fdr = false +params.quantification_min_prob = 0 -//mzML branch -if (params.run_centroidisation) { +// MHC affinity prediction options +params.predict_class_1 = false +params.predict_class_2 = false - ms_files.mzML - .set { input_mzmls_unpicked } +// Variant options +params.variant_reference = "GRCH38" +params.variant_annotation_style = "SNPEFF" +params.variant_indel_filter = false +params.variant_frameshift_filter = false +params.variant_snp_filter = false +//////////////////////////////////////////////////// +/* -- VALIDATE INPUTS -- */ +//////////////////////////////////////////////////// +// Input/outpout options +params.input = params.input ?: { log.error "Input samplesheet was not specified!"; exit 1 }() +params.outdir = params.outdir ?: { log.warn "Results into './results'.\nIf you want to define a result directory, please use the --outdir option "; return "./results" }() + +// Database options +params.fasta = params.fasta ?: { log.error "No database fasta was provided, make sure you have used the '--fasta' option."; exit 1 }() +if (params.skip_decoy_generation) { + log.warn "Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement" + log.warn "Decoys have to be named with DECOY_ as prefix in your fasta database" } +if (params.quantification_fdr) { + log.warn "Quantification FDR enabled" +} - Channel.empty() - .into{input_mzmls; input_mzmls_d; input_mzmls_align} +// FDR Scoring +if (params.klammer && params.description_correct_features == 0) { + log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') + log.warn('Klammer has been turned off!') +} -} else { +// Quantification options +if (params.quantification_fdr) { + log.warn "Quantification FDR enabled" +} - ms_files.mzML - .into { input_mzmls; input_mzmls_d; input_mzmls_align } +//////////////////////////////////////////////////// +/* -- Preprocessing -- */ +//////////////////////////////////////////////////// +sample_sheet = file(params.input) - Channel.empty() - .into{input_mzmls_unpicked; input_mzmls_align_unpicked} +// Reading to content of the sample sheet and defining the different columns for further use +Channel.from( sample_sheet ) +.splitCsv ( header: ['ID', 'Sample', 'Condition', 'ReplicateFileName'], sep:'\t', skip: 1) +.map { col -> tuple("${col.ID}", "${col.Sample}", "${col.Condition}", file("${col.ReplicateFileName}", checkifExists: true))} +// .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])] } +.set { ch_samples_from_sheet } + +// Checks whether the extentions of the files are known +ch_samples_from_sheet.branch { + raw: hasExtension(it[3], 'raw') + mzML: hasExtension(it[3], 'mzML') + other: true +} +.set{ms_files} +// A warning message will be given when the format differs from the '.raw' or '.mzML' extention +ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } + +// Define the variables depending on when the run_centroidisation parameter was called or not +if (params.run_centroidisation) { + ms_files.mzML.set { input_mzmls_unpicked } + Channel.empty().set { input_mzmls } +} else { + ms_files.mzML.set { input_mzmls } + Channel.empty().set { input_mzmls_unpicked } } +// Define the raw files if they are available +ms_files.raw.set { input_raws } -//Raw branch -ms_files.raw - .into { input_raws; input_raws_d } - - - - -params.fasta = params.fasta ?: { log.error "No database fasta privided. Make sure you have used the '--fasta' option."; exit 1 }() -params.outdir = params.outdir ?: { log.warn "No output directory provided. Will put the results into './results'"; return "./results" }() - - -//Allele Input +// MHC affinity prediction +// TODO: test this with a allele sheet if (params.predict_class_1 || params.predict_class_2) { allele_sheet = file(params.allele_sheet, checkIfExists: true) Channel.from( allele_sheet ) - .splitCsv(header: true, sep:'\t') - .map { col -> tuple("${col.Sample}", "${col.HLA_Alleles_Class_1}", "${col.HLA_Alleles_Class_2}")} - .into { ch_alleles_from_sheet; ch_alleles_from_sheet_II} + .splitCsv(header: true, sep:'\t') + .multiMap { col -> + sample: "${col.Sample}" + classI: "${col.HLA_Alleles_Class_1}" + classII: "${col.HLA_Alleles_Class_2}" } + // .map { col -> tuple("${col.Sample}", "${col.HLA_Alleles_Class_1}", "${col.HLA_Alleles_Class_2}") } + .set { ch_alleles_from_sheet } } else { - - Channel - .empty() - .into { ch_alleles_from_sheet; ch_alleles_from_sheet_II} + Channel.empty().multiMap { + sample: "" + classI: "" + classII: "" + } + .set { ch_alleles_from_sheet } } - -//Variant Input +// Variant if (params.include_proteins_from_vcf) { vcf_sheet = file(params.vcf_sheet, checkIfExists: true) - Channel.from( vcf_sheet ) - .splitCsv(header: true, sep:'\t') - .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),)} - .set {ch_vcf_from_sheet} - + .splitCsv(header: true, sep:'\t') + .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),) } + .set { ch_vcf_from_sheet } } else { - - ch_vcf_from_sheet = Channel.empty() - + Channel.empty().set { ch_vcf_from_sheet } } -/* - * SET UP CONFIGURATION VARIABLES - */ +//////////////////////////////////////////////////// +/* -- SET CONFIGURATION VARIABLES -- */ +//////////////////////////////////////////////////// -fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level +// Database options +if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } +// Mass Spectronomy data processing options x_ions = params.use_x_ions ? '-use_X_ions true' : '' -params.use_z_ions = false z_ions = params.use_z_ions ? '-use_Z_ions true' : '' -params.use_a_ions = false a_ions = params.use_a_ions ? '-use_A_ions true' : '' -params.use_c_ions = false c_ions = params.use_c_ions ? '-use_C_ions true' : '' -params.use_NL_ions = false NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' -params.remove_precursor_peak = false rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' +fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level -params.skip_decoy_generation = false -if (params.skip_decoy_generation) { -log.warn "Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement" -log.warn "Decoys have to be named with DECOY_ as prefix in your fasta database" -} - -params.quantification_fdr = false -params.quantification_min_prob = 0 -if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" -} - -//prediction params -params.predict_class_1 = false -params.predict_class_2 = false -params.refine_fdr_on_predicted_subset = false -if (params.skip_decoy_generation) { -log.warn "Be aware: subset FDR refinement only considers MHC class I alleles supported by mhcflurry" -} -params.subset_affinity_threshold = 500 - -//variant params -params.inlude_proteins_from_vcf = false -params.variant_annotation_style = "SNPEFF" -params.variant_reference = "GRCH38" -params.variant_indel_filter = false -if (params.variant_indel_filter) { -variant_indel_filter="-fINDEL" -} else { -variant_indel_filter="" -} -params.variant_frameshift_filter = false -if (params.variant_frameshift_filter) { -variant_frameshift_filter="-fFS" -} else { -variant_frameshift_filter="" -} -params.variant_snp_filter = false -if (params.variant_snp_filter) { -variant_snp_filter="-fSNP" -} else { -variant_snp_filter="" -} - +// Variants +if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } +if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } -/* - * Create a channel for input fasta file - */ +//////////////////////////////////////////////////// +/* -- CREATE CHANNELS -- */ +//////////////////////////////////////////////////// +// Input fasta file +// TODO: take a look at the differences between the else if and the else if( params.include_proteins_from_vcf) { Channel .fromPath( params.fasta ) - .spread(ch_samples_for_fasta) - .flatMap{it -> [tuple(it[1],it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .combine( ch_samples_from_sheet ) + .flatMap{ it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } .set { input_fasta_vcf } input_fasta = Channel.empty() input_fasta_1 = Channel.empty() input_fasta_2 = Channel.empty() - -} else if( params.skip_decoy_generation) { +} else if( params.skip_decoy_generation ) { Channel .fromPath( params.fasta ) - .spread(ch_samples_for_fasta) - .flatMap{it -> [tuple(it[1],it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .into { input_fasta; input_fasta_1; input_fasta_2 } - + .set { input_fasta} input_fasta_vcf = Channel.empty() - } else { Channel .fromPath( params.fasta ) - .spread(ch_samples_for_fasta) - .flatMap{it -> [tuple(it[1].toInteger(),it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } .set { input_fasta } input_fasta_vcf = Channel.empty() input_fasta_1 = Channel.empty() input_fasta_2 = Channel.empty() - } - -/* - * Create a channel for class 1 alleles file - */ +// Allele class 1 if( params.predict_class_1){ - - ch_alleles_from_sheet + ch_alleles_from_sheet.classI .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") - .into { peptides_class_1_alleles; peptides_class_1_alleles_refine; neoepitopes_class_1_alleles; neoepitopes_class_1_alleles_prediction} - + .set { peptides_class_1_alleles } } else { - peptides_class_1_alleles = Channel.empty() - peptides_class_1_alleles_refine = Channel.empty() - neoepitopes_class_1_alleles = Channel.empty() - neoepitopes_class_1_alleles_prediction = Channel.empty() } - -/* - * Create a channel for class 2 allele files -*/ +// Allele class 2 if( params.predict_class_2){ - ch_alleles_from_sheet_II + ch_alleles_from_sheet.classII .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } .flatMap {it -> [tuple("id", it[0].toString(), it[2])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") - .into { nepepitopes_class_2_alleles; peptides_class_2_alleles; peptides_class_2_alleles_II } + .set { peptides_class_2_alleles } } else { - nepepitopes_class_2_alleles = Channel.empty() peptides_class_2_alleles = Channel.empty() - peptides_class_2_alleles_II = Channel.empty() } - -/* - * Create a channel for input vcf file - */ +// VCF file if( params.include_proteins_from_vcf){ - ch_vcf_from_sheet .ifEmpty { exit 1, "params.vcf_sheet was empty - no vcf input file supplied" } .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("VCF_FileName") - .into { input_vcf; input_vcf_neoepitope; input_vcf_neoepitope_II} - + .set { input_vcf } } else { - input_vcf = Channel.empty() - input_vcf_neoepitope = Channel.empty() - input_vcf_neoepitope_II = Channel.empty() - } - // Stage config files ch_output_docs = file("$baseDir/docs/output.md", checkIfExists: true) @@ -354,6 +260,10 @@ if (workflow.profile.contains('awsbatch')) { if (params.tracedir.startsWith('s3:')) exit 1, "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." } +//////////////////////////////////////////////////// +/* -- NF-CORE HEADER -- */ +//////////////////////////////////////////////////// + // Header log info log.info nfcoreHeader() def summary = [:] @@ -362,7 +272,7 @@ summary['Run Name'] = custom_runName ?: workflow.runName summary['Pipeline Name'] = 'nf-core/mhcquant' summary['Pipeline Version'] = workflow.manifest.version summary['Run Name'] = custom_runName ?: workflow.runName -summary['MS Samples'] = input_mzmls_d.mix(input_raws_d) +summary['MS Samples'] = input_mzmls.mix(input_raws) summary['Fasta Ref'] = params.fasta summary['Class 1 Prediction'] = params.predict_class_1 summary['Class 2 Prediction'] = params.predict_class_2 @@ -420,1276 +330,1247 @@ Channel.from(summary.collect{ [it.key, it.value] }) """.stripIndent() } .set { ch_workflow_summary } - -/* - * Parse software version numbers - */ -process get_software_versions { - publishDir "${params.outdir}/pipeline_info", mode: 'copy', - saveAs: { filename -> - if (filename.indexOf(".csv") > 0) filename - else null - } - - output: - file 'software_versions_mqc.yaml' into ch_software_versions_yaml - file "software_versions.csv" - - script: - """ - echo $workflow.manifest.version > v_pipeline.txt - echo $workflow.nextflow.version > v_nextflow.txt - FileInfo --help &> v_openms.txt - percolator -h &> v_percolator.txt - comet -p - mhcflurry-predict --version &> v_mhcflurry.txt - echo 2.3.1 > v_mhcnuggets.txt - echo 2.0.3 > v_fred2.txt - scrape_software_versions.py &> software_versions_mqc.yaml - """ -} - - +////////////////////////////////////////////////////////////////////////////////////////////// /* * STEP 0 - Output Description HTML */ -process output_documentation { - publishDir "${params.outdir}/pipeline_info", mode: 'copy' +// process output_documentation { +// publishDir "${params.outdir}/pipeline_info", mode: 'copy' - input: - file output_docs from ch_output_docs +// input: +// file ch_output_docs //from ch_output_docs - output: - file "results_description.html" +// output: +// file "results_description.html" - script: - """ - markdown_to_html.py $output_docs -o results_description.html - """ -} +// script: +// """ +// markdown_to_html.py $ch_output_docs -o results_description.html +// """ +// } -/* - * STEP 0.5 - If specified translate variants to proteins and include in reference fasta - */ -process generate_proteins_from_vcf { - publishDir "${params.outdir}/" +// /* +// * STEP 0.5 - If specified translate variants to proteins and include in reference fasta +// */ +// process generate_proteins_from_vcf { +// publishDir "${params.outdir}/" - label 'process_web' +// label 'process_web' - input: - set val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) from input_fasta_vcf.combine(input_vcf, by:1) +// input: +// set val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) from input_fasta_vcf.combine(input_vcf, by:1) - output: - set val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") into appended_fasta +// output: +// set val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") into appended_fasta - when: - params.include_proteins_from_vcf +// when: +// params.include_proteins_from_vcf - script: - """ - variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} - """ -} +// script: +// """ +// variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} +// """ +// } /* * STEP 1 - generate reversed decoy database */ -process generate_decoy_database { +// process generate_decoy_database { - input: - set val(id), val(Sample), file(fastafile) from input_fasta.mix(appended_fasta) +// input: +// set val(id), val(Sample), file(fastafile) from input_fasta.mix(appended_fasta) - output: - set val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") into (fastafile_decoy_1, fastafile_decoy_2) +// output: +// set val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") into (fastafile_decoy_1, fastafile_decoy_2) - when: - !params.skip_decoy_generation +// when: +// !params.skip_decoy_generation - script: - """ - DecoyDatabase -in ${fastafile} \\ - -out ${fastafile.baseName}_decoy.fasta \\ - -decoy_string DECOY_ \\ - -decoy_string_position prefix - """ -} - - -/* - * STEP 1.1 - Raw file conversion - */ -process raw_file_conversion { - - input: - set val(id), val(Sample), val(Condition), file(rawfile) from input_raws - - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML") into (raws_converted, raws_converted_align) +// script: +// """ +// DecoyDatabase -in ${fastafile} \\ +// -out ${fastafile.baseName}_decoy.fasta \\ +// -decoy_string DECOY_ \\ +// -decoy_string_position prefix +// """ +// } + + +// /* +// * STEP 1.1 - Raw file conversion +// */ +// process raw_file_conversion { + +// input: +// set val(id), val(Sample), val(Condition), file(rawfile) //from input_raws + +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML") //into (raws_converted, raws_converted_align) - script: - """ - ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML - """ -} +// script: +// """ +// ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML +// """ +// } -/* - * STEP 1.5 - Optional: Run Peak Picking as Preprocessing - */ -process peak_picking { +// /* +// * STEP 1.5 - Optional: Run Peak Picking as Preprocessing +// */ +// process peak_picking { - input: - set val(id), val(Sample), val(Condition), file(mzml_unpicked) from input_mzmls_unpicked +// input: +// set val(id), val(Sample), val(Condition), file(mzml_unpicked) //from input_mzmls_unpicked - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") into (input_mzmls_picked, input_mzmls_align_picked) +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") //into (input_mzmls_picked, input_mzmls_align_picked) - when: - params.run_centroidisation +// when: +// params.run_centroidisation - script: - """ - PeakPickerHiRes -in ${mzml_unpicked} \\ - -out ${mzml_unpicked.baseName}.mzML \\ - -algorithm:ms_levels ${params.pick_ms_levels} - """ -} +// script: +// """ +// PeakPickerHiRes -in ${mzml_unpicked} \\ +// -out ${mzml_unpicked.baseName}.mzML \\ +// -algorithm:ms_levels ${params.pick_ms_levels} +// """ +// } -/* - * STEP 2 - run comet database search - */ -process db_search_comet { - tag "${Sample}" +// /* +// * STEP 2 - run comet database search +// */ +// process db_search_comet { +// tag "${Sample}" - label 'process_medium_long' +// label 'process_medium_long' - input: - set val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) from raws_converted.mix(input_mzmls.mix(input_mzmls_picked)).join(fastafile_decoy_1.mix(input_fasta_1), by:1, remainder:true) - - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") into id_files - - script: - """ - CometAdapter -in ${mzml_file} \\ - -out ${Sample}_${Condition}_${id}.idXML \\ - -threads ${task.cpus} \\ - -database ${fasta_decoy} \\ - -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ - -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ - -fragment_bin_offset ${params.fragment_bin_offset} \\ - -num_hits ${params.num_hits} \\ - -digest_mass_range ${params.digest_mass_range} \\ - -max_variable_mods_in_peptide ${params.number_mods} \\ - -allowed_missed_cleavages 0 \\ - -precursor_charge ${params.prec_charge} \\ - -activation_method ${params.activation_method} \\ - -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ - -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ - -enzyme '${params.enzyme}' \\ - -spectrum_batch_size ${params.spectrum_batch_size} \\ - $a_ions \\ - $c_ions \\ - $x_ions \\ - $z_ions \\ - $NL_ions \\ - $rm_precursor \\ - """ - -} +// input: +// set val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) //from raws_converted.mix(input_mzmls.mix(input_mzmls_picked)).join(fastafile_decoy_1.mix(input_fasta_1), by:1, remainder:true) + +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") //into id_files + +// script: +// """ +// CometAdapter -in ${mzml_file} \\ +// -out ${Sample}_${Condition}_${id}.idXML \\ +// -threads ${task.cpus} \\ +// -database ${fasta_decoy} \\ +// -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ +// -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ +// -fragment_bin_offset ${params.fragment_bin_offset} \\ +// -num_hits ${params.num_hits} \\ +// -digest_mass_range ${params.digest_mass_range} \\ +// -max_variable_mods_in_peptide ${params.number_mods} \\ +// -allowed_missed_cleavages 0 \\ +// -precursor_charge ${params.prec_charge} \\ +// -activation_method ${params.activation_method} \\ +// -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ +// -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ +// -enzyme '${params.enzyme}' \\ +// -spectrum_batch_size ${params.spectrum_batch_size} \\ +// $a_ions \\ +// $c_ions \\ +// $x_ions \\ +// $z_ions \\ +// $NL_ions \\ +// $rm_precursor \\ +// """ + +// } + + +// /* +// * STEP 3 - index decoy and target hits +// */ +// process index_peptides { + +// input: +// set val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) //from id_files.join(fastafile_decoy_2.mix(input_fasta_2), by:1) +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") //into (id_files_idx, id_files_idx_original) -/* - * STEP 3 - index decoy and target hits - */ -process index_peptides { - - input: - set val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) from id_files.join(fastafile_decoy_2.mix(input_fasta_2), by:1) - - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") into (id_files_idx, id_files_idx_original) - - script: - """ - PeptideIndexer -in ${id_file} \\ - -out ${Sample}_${Condition}_${id}_idx.idXML \\ - -threads ${task.cpus} \\ - -fasta ${fasta_decoy} \\ - -decoy_string DECOY \\ - -enzyme:specificity none - """ +// script: +// """ +// PeptideIndexer -in ${id_file} \\ +// -out ${Sample}_${Condition}_${id}_idx.idXML \\ +// -threads ${task.cpus} \\ +// -fasta ${fasta_decoy} \\ +// -decoy_string DECOY \\ +// -enzyme:specificity none +// """ -} +// } -/* - * STEP 4 - calculate fdr for id based alignment - */ -process calculate_fdr_for_idalignment { +// /* +// * STEP 4 - calculate fdr for id based alignment +// */ +// process calculate_fdr_for_idalignment { - input: - set val(id), val(Sample), val(Condition), file(id_file_idx) from id_files_idx +// input: +// set val(id), val(Sample), val(Condition), file(id_file_idx) //from id_files_idx - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") into id_files_idx_fdr +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") //into id_files_idx_fdr - when: - !params.skip_quantification +// when: +// !params.skip_quantification - script: - """ - FalseDiscoveryRate -in ${id_file_idx} \\ - -protein 'false' \\ - -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ - -threads ${task.cpus} - """ +// script: +// """ +// FalseDiscoveryRate -in ${id_file_idx} \\ +// -protein 'false' \\ +// -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ +// -threads ${task.cpus} +// """ -} +// } -/* - * STEP 5 - filter fdr for id based alignment - */ -process filter_fdr_for_idalignment { +// /* +// * STEP 5 - filter fdr for id based alignment +// */ +// process filter_fdr_for_idalignment { - input: - set val(id), val(Sample), val(Condition), file(id_file_idx_fdr) from id_files_idx_fdr - - output: - set val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") into (id_files_idx_fdr_filtered, id_files_for_quant_fdr) - - when: - !params.skip_quantification - - script: - """ - IDFilter -in ${id_file_idx_fdr} \\ - -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -remove_decoys \\ - -delete_unreferenced_peptide_hits - """ - -} +// input: +// set val(id), val(Sample), val(Condition), file(id_file_idx_fdr) // from id_files_idx_fdr +// output: +// set val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") //into (id_files_idx_fdr_filtered, id_files_for_quant_fdr) -/* - * STEP 6 - compute alignment rt transformation - */ -process align_ids { +// when: +// !params.skip_quantification - input: - set val(id), val(Sample), val(Condition), file(id_names) from id_files_idx_fdr_filtered.groupTuple(by: 1) +// script: +// """ +// IDFilter -in ${id_file_idx_fdr} \\ +// -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ +// -threads ${task.cpus} \\ +// -score:pep ${params.fdr_threshold} \\ +// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ +// -remove_decoys \\ +// -delete_unreferenced_peptide_hits +// """ - output: - set val("$Sample"), file("*.trafoXML") into (id_files_trafo, id_files_trafo_II) +// } - when: - !params.skip_quantification - script: - def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') +// /* +// * STEP 6 - compute alignment rt transformation +// */ +// process align_ids { - """ - MapAlignerIdentification -in $id_names \\ - -trafo_out $out_names \\ - -model:type linear \\ - -algorithm:max_rt_shift ${params.max_rt_alignment_shift} - """ +// input: +// set val(id), val(Sample), val(Condition), file(id_names) //from id_files_idx_fdr_filtered.groupTuple(by: 1) -} +// output: +// set val("$Sample"), file("*.trafoXML") //into (id_files_trafo, id_files_trafo_II) +// when: +// !params.skip_quantification -/* - * Intermediate Step - join RT transformation files with mzml and idxml channels - */ +// script: +// def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') -if(!params.skip_quantification){ +// """ +// MapAlignerIdentification -in $id_names \\ +// -trafo_out $out_names \\ +// -model:type linear \\ +// -algorithm:max_rt_shift ${params.max_rt_alignment_shift} +// """ - input_mzmls_align - .mix(raws_converted_align) - .mix(input_mzmls_align_picked) - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(id_files_trafo.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - .set{joined_trafos_mzmls} +// } - id_files_idx_original - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(id_files_trafo_II.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - .set{joined_trafos_ids} - id_files_idx_original_II = Channel.empty() +// /* +// * Intermediate Step - join RT transformation files with mzml and idxml channels +// */ -} else { +// if(!params.skip_quantification){ - joined_trafos_mzmls = Channel.empty() - joined_trafos_ids = Channel.empty() - id_files_idx_original_II = id_files_idx_original +// input_mzmls_align +// .mix(raws_converted_align) +// .mix(input_mzmls_align_picked) +// .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} +// .join(id_files_trafo.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) +// .set{joined_trafos_mzmls} -} -/* - * STEP 7 - align mzML files using trafoXMLs - */ -process align_mzml_files { +// id_files_idx_original +// .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} +// .join(id_files_trafo_II.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) +// .set{joined_trafos_ids} - input: - set val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) from joined_trafos_mzmls +// id_files_idx_original_II = Channel.empty() - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") into mzml_files_aligned +// } else { - when: - !params.skip_quantification +// joined_trafos_mzmls = Channel.empty() +// joined_trafos_ids = Channel.empty() +// id_files_idx_original_II = id_files_idx_original - script: - """ - MapRTTransformer -in ${mzml_file_align} \\ - -trafo_in ${id_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_aligned.mzML \\ - -threads ${task.cpus} - """ -} +// } +// /* +// * STEP 7 - align mzML files using trafoXMLs +// */ +// process align_mzml_files { +// input: +// set val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) //from joined_trafos_mzmls -/* - * STEP 8 - align unfiltered idXMLfiles using trafoXMLs - */ -process align_idxml_files { +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") //into mzml_files_aligned - input: - set val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) from joined_trafos_ids +// when: +// !params.skip_quantification - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") into idxml_files_aligned +// script: +// """ +// MapRTTransformer -in ${mzml_file_align} \\ +// -trafo_in ${id_file_trafo} \\ +// -out ${Sample}_${Condition}_${id}_aligned.mzML \\ +// -threads ${task.cpus} +// """ +// } - when: - !params.skip_quantification - script: - """ - MapRTTransformer -in ${idxml_file_align} \\ - -trafo_in ${idxml_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ - -threads ${task.cpus} - """ +// /* +// * STEP 8 - align unfiltered idXMLfiles using trafoXMLs +// */ +// process align_idxml_files { -} +// input: +// set val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) // from joined_trafos_ids +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") //into idxml_files_aligned -/* - * STEP 9 - merge aligned idXMLfiles - */ -process merge_aligned_idxml_files { +// when: +// !params.skip_quantification - input: - set val(id), val(Sample), val(Condition), file(ids_aligned) from idxml_files_aligned.mix(id_files_idx_original_II).groupTuple(by: 1) +// script: +// """ +// MapRTTransformer -in ${idxml_file_align} \\ +// -trafo_in ${idxml_file_trafo} \\ +// -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ +// -threads ${task.cpus} +// """ - output: - set val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") into (id_merged, id_merged_test) +// } - script: - """ - IDMerger -in $ids_aligned \\ - -out ${Sample}_all_ids_merged.idXML \\ - -threads ${task.cpus} \\ - -annotate_file_origin \\ - -merge_proteins_add_PSMs - """ -} - - -/* - * STEP 10 - extract PSM features for Percolator - */ -process extract_psm_features_for_percolator { - publishDir "${params.outdir}/Intermediate_Results/" - - input: - set val(id), val(Sample), val(Condition), file(id_file_merged) from id_merged +// /* +// * STEP 9 - merge aligned idXMLfiles +// */ +// process merge_aligned_idxml_files { - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") into (id_files_merged_psm, id_files_merged_psm_refine, id_files_merged_psm_refine_2) +// input: +// set val(id), val(Sample), val(Condition), file(ids_aligned) //from idxml_files_aligned.mix(id_files_idx_original_II).groupTuple(by: 1) - script: - """ - PSMFeatureExtractor -in ${id_file_merged} \\ - -out ${Sample}_all_ids_merged_psm.idXML \\ - -threads ${task.cpus} - """ +// output: +// set val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") //into (id_merged, id_merged_test) -} +// script: +// """ +// IDMerger -in $ids_aligned \\ +// -out ${Sample}_all_ids_merged.idXML \\ +// -threads ${task.cpus} \\ +// -annotate_file_origin \\ +// -merge_proteins_add_PSMs +// """ +// } -/* - * STEP 11 - run Percolator - */ -process run_percolator { - publishDir "${params.outdir}/Intermediate_Results/" - label 'process_medium' +// /* +// * STEP 10 - extract PSM features for Percolator +// */ +// process extract_psm_features_for_percolator { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(id), val(Sample), val(Condition), file(id_file_psm) from id_files_merged_psm +// input: +// set val(id), val(Sample), val(Condition), file(id_file_merged)// from id_merged - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") into (id_files_merged_psm_perc, id_files_merged_psm_perc_sub) +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") //into (id_files_merged_psm, id_files_merged_psm_refine, id_files_merged_psm_refine_2) - if (params.klammer && params.description_correct_features == 0) { - log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') - log.warn('Klammer has been turned off!') - } +// script: +// """ +// PSMFeatureExtractor -in ${id_file_merged} \\ +// -out ${Sample}_all_ids_merged_psm.idXML \\ +// -threads ${task.cpus} +// """ - script: - if (params.description_correct_features > 0 && params.klammer){ - - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm} \\ - -out ${Sample}_all_ids_merged_psm_perc.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -enzyme no_enzyme \\ - $fdr_level \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - -klammer - """ - } else { - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm} \\ - -out ${Sample}_all_ids_merged_psm_perc.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -threads ${task.cpus} \\ - -enzyme no_enzyme \\ - $fdr_level \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - """ - } - +// } -} +// /* +// * STEP 11 - run Percolator +// */ +// process run_percolator { +// publishDir "${params.outdir}/Intermediate_Results/" -/* - * STEP 12 - filter by percolator q-value - */ -process filter_by_q_value { - publishDir "${params.outdir}/Intermediate_Results/" +// label 'process_medium' - input: - set val(id), val(Sample), val(Condition), file(id_file_perc) from id_files_merged_psm_perc - - output: - set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") into (id_files_merged_psm_perc_filtered, ids_for_rt_training, ids_for_rt_prediction) - - when: - !params.refine_fdr_on_predicted_subset - - script: - """ - IDFilter -in ${id_file_perc} \\ - -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -remove_decoys \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -delete_unreferenced_peptide_hits - """ +// input: +// set val(id), val(Sample), val(Condition), file(id_file_psm) //from id_files_merged_psm + +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") //into (id_files_merged_psm_perc, id_files_merged_psm_perc_sub) + +// if (params.klammer && params.description_correct_features == 0) { +// log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') +// log.warn('Klammer has been turned off!') +// } + +// script: +// if (params.description_correct_features > 0 && params.klammer){ + +// """ +// OMP_NUM_THREADS=${task.cpus} \\ +// PercolatorAdapter -in ${id_file_psm} \\ +// -out ${Sample}_all_ids_merged_psm_perc.idXML \\ +// -seed 4711 \\ +// -trainFDR 0.05 \\ +// -testFDR 0.05 \\ +// -enzyme no_enzyme \\ +// $fdr_level \\ +// -subset-max-train ${params.subset_max_train} \\ +// -doc ${params.description_correct_features} \\ +// -klammer +// """ +// } else { +// """ +// OMP_NUM_THREADS=${task.cpus} \\ +// PercolatorAdapter -in ${id_file_psm} \\ +// -out ${Sample}_all_ids_merged_psm_perc.idXML \\ +// -seed 4711 \\ +// -trainFDR 0.05 \\ +// -testFDR 0.05 \\ +// -threads ${task.cpus} \\ +// -enzyme no_enzyme \\ +// $fdr_level \\ +// -subset-max-train ${params.subset_max_train} \\ +// -doc ${params.description_correct_features} \\ +// """ +// } + -} +// } -/* - * STEP 12.0 - option refine_fdr_on_predicted_subset: filter by percolator q-value - */ -process filter_by_q_value_first { - publishDir "${params.outdir}/Intermediate_Results/" +// /* +// * STEP 12 - filter by percolator q-value +// */ +// process filter_by_q_value { +// publishDir "${params.outdir}/Intermediate_Results/" + +// input: +// set val(id), val(Sample), val(Condition), file(id_file_perc) //from id_files_merged_psm_perc + +// output: +// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") //into (id_files_merged_psm_perc_filtered, ids_for_rt_training, ids_for_rt_prediction) + +// when: +// !params.refine_fdr_on_predicted_subset + +// script: +// """ +// IDFilter -in ${id_file_perc} \\ +// -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ +// -threads ${task.cpus} \\ +// -score:pep ${params.fdr_threshold} \\ +// -remove_decoys \\ +// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ +// -delete_unreferenced_peptide_hits +// """ + +// } + + +// /* +// * STEP 12.0 - option refine_fdr_on_predicted_subset: filter by percolator q-value +// */ +// process filter_by_q_value_first { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(id), val(Sample), val(Condition), file(id_file_perc_sub) from id_files_merged_psm_perc_sub +// input: +// set val(id), val(Sample), val(Condition), file(id_file_perc_sub) //from id_files_merged_psm_perc_sub - output: - set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") into id_files_merged_psm_perc_filtered_refine +// output: +// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") //into id_files_merged_psm_perc_filtered_refine - when: - params.refine_fdr_on_predicted_subset +// when: +// params.refine_fdr_on_predicted_subset - script: - """ - IDFilter -in ${id_file_perc_sub} \\ - -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -remove_decoys \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -delete_unreferenced_peptide_hits - """ +// script: +// """ +// IDFilter -in ${id_file_perc_sub} \\ +// -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ +// -threads ${task.cpus} \\ +// -score:pep ${params.fdr_threshold} \\ +// -remove_decoys \\ +// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ +// -delete_unreferenced_peptide_hits +// """ -} +// } -/* - * STEP 12.1 - option refine_fdr_on_predicted_subset: export filtered percolator results as mztab - */ -process export_mztab_perc { - publishDir "${params.outdir}/Intermediate_Results/" +// /* +// * STEP 12.1 - option refine_fdr_on_predicted_subset: export filtered percolator results as mztab +// */ +// process export_mztab_perc { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(id), val(Sample), file(percolator_mztab) from id_files_merged_psm_perc_filtered_refine +// input: +// set val(id), val(Sample), file(percolator_mztab) //from id_files_merged_psm_perc_filtered_refine - output: - set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") into percolator_ids_mztab +// output: +// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") //into percolator_ids_mztab - when: - params.refine_fdr_on_predicted_subset +// when: +// params.refine_fdr_on_predicted_subset - script: - """ - MzTabExporter -in ${percolator_mztab} \\ - -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ - -threads ${task.cpus} - """ +// script: +// """ +// MzTabExporter -in ${percolator_mztab} \\ +// -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ +// -threads ${task.cpus} +// """ -} +// } -/* - * STEP 12.2 - option refine_fdr_on_predicted_subset: export psm results as mztab - */ -process export_mztab_psm { - publishDir "${params.outdir}/Intermediate_Results/" +// /* +// * STEP 12.2 - option refine_fdr_on_predicted_subset: export psm results as mztab +// */ +// process export_mztab_psm { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(id), val(Sample), val(Condition), file(psm_mztab) from id_files_merged_psm_refine +// input: +// set val(id), val(Sample), val(Condition), file(psm_mztab) //from id_files_merged_psm_refine - output: - set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") into psm_ids_mztab +// output: +// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") //into psm_ids_mztab - when: - params.refine_fdr_on_predicted_subset +// when: +// params.refine_fdr_on_predicted_subset - script: - """ - MzTabExporter -in ${psm_mztab} \\ - -out ${Sample}_all_ids_merged.mzTab \\ - -threads ${task.cpus} - """ +// script: +// """ +// MzTabExporter -in ${psm_mztab} \\ +// -out ${Sample}_all_ids_merged.mzTab \\ +// -threads ${task.cpus} +// """ -} +// } -/* - * STEP 12.3 - option refine_fdr_on_predicted_subset: predict psm results using mhcflurry to shrink search space - */ -process predict_psms { - publishDir "${params.outdir}/Intermediate_Results/" +// /* +// * STEP 12.3 - option refine_fdr_on_predicted_subset: predict psm results using mhcflurry to shrink search space +// */ +// process predict_psms { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine) from percolator_ids_mztab.join(psm_ids_mztab, by:[0,1]).combine(peptides_class_1_alleles_refine, by:1) +// input: +// set val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine)//from percolator_ids_mztab.join(psm_ids_mztab, by:[0,1]).combine(peptides_class_1_alleles_refine, by:1) - output: - set val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML") into peptide_filter +// output: +// set val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML") //into peptide_filter - when: - params.refine_fdr_on_predicted_subset +// when: +// params.refine_fdr_on_predicted_subset - script: - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML - """ -} +// script: +// """ +// mhcflurry-downloads --quiet fetch models_class1 +// mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML +// """ +// } -/* - * STEP 12.4 - option refine_fdr_on_predicted_subset: filter psm results by shrinked search space - */ -process filter_psms_by_predictions { - publishDir "${params.outdir}/Intermediate_Results/" +// /* +// * STEP 12.4 - option refine_fdr_on_predicted_subset: filter psm results by shrinked search space +// */ +// process filter_psms_by_predictions { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(id), val(Sample), val(Condition), file(id_file_psm_filtered) from id_files_merged_psm_refine_2 - set val(id), val(Sample), file(peptide_filter_file) from peptide_filter - - output: - set val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") into id_files_merged_psm_pred_filtered - - when: - params.refine_fdr_on_predicted_subset - - script: - """ - IDFilter -in ${id_file_psm_filtered} \\ - -out ${Sample}_pred_filtered.idXML \\ - -whitelist:ignore_modifications \\ - -whitelist:peptides ${peptide_filter_file}\\ - -threads ${task.cpus} \\ - """ - -} - - -/* - * STEP 12.5 - option refine_fdr_on_predicted_subset: recompute percolator fdr on shrinked search space - */ -process run_percolator_on_predicted_subset { - publishDir "${params.outdir}/Intermediate_Results/" - - input: - set val(id), val(Sample), file(id_file_psm_subset) from id_files_merged_psm_pred_filtered - - output: - set val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") into id_files_merged_psm_pred_perc - - when: - params.refine_fdr_on_predicted_subset - - script: - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm_subset} \\ - -out ${Sample}_perc_subset.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -enzyme no_enzyme \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - $fdr_level - """ - -} - - -/* - * STEP 12.6 - option refine_fdr_on_predicted_subset: filter results by refined fdr - */ -process filter_refined_q_value { - publishDir "${params.outdir}/Intermediate_Results/" +// input: +// set val(id), val(Sample), val(Condition), file(id_file_psm_filtered)// from id_files_merged_psm_refine_2 +// set val(id), val(Sample), file(peptide_filter_file) //from peptide_filter + +// output: +// set val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") //into id_files_merged_psm_pred_filtered + +// when: +// params.refine_fdr_on_predicted_subset + +// script: +// """ +// IDFilter -in ${id_file_psm_filtered} \\ +// -out ${Sample}_pred_filtered.idXML \\ +// -whitelist:ignore_modifications \\ +// -whitelist:peptides ${peptide_filter_file}\\ +// -threads ${task.cpus} \\ +// """ + +// } + + +// /* +// * STEP 12.5 - option refine_fdr_on_predicted_subset: recompute percolator fdr on shrinked search space +// */ +// process run_percolator_on_predicted_subset { +// publishDir "${params.outdir}/Intermediate_Results/" + +// input: +// set val(id), val(Sample), file(id_file_psm_subset) //from id_files_merged_psm_pred_filtered + +// output: +// set val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") //into id_files_merged_psm_pred_perc + +// when: +// params.refine_fdr_on_predicted_subset + +// script: +// """ +// OMP_NUM_THREADS=${task.cpus} \\ +// PercolatorAdapter -in ${id_file_psm_subset} \\ +// -out ${Sample}_perc_subset.idXML \\ +// -seed 4711 \\ +// -trainFDR 0.05 \\ +// -testFDR 0.05 \\ +// -enzyme no_enzyme \\ +// -subset-max-train ${params.subset_max_train} \\ +// -doc ${params.description_correct_features} \\ +// $fdr_level +// """ + +// } + + +// /* +// * STEP 12.6 - option refine_fdr_on_predicted_subset: filter results by refined fdr +// */ +// process filter_refined_q_value { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(id), val(Sample), file(id_file_perc_pred) from id_files_merged_psm_pred_perc +// input: +// set val(id), val(Sample), file(id_file_perc_pred) //from id_files_merged_psm_pred_perc - output: - set val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML") into (id_files_merged_psm_pred_perc_filtered, ids_for_rt_training_subset, ids_for_rt_prediction_subset) - - when: - params.refine_fdr_on_predicted_subset - - script: - """ - IDFilter -in ${id_file_perc_pred} \\ - -out ${Sample}_perc_subset_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -remove_decoys \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -delete_unreferenced_peptide_hits - """ - -} - -id_files_for_quant_fdr - .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} - .join(mzml_files_aligned, by: [0,1,2]) - .combine(id_files_merged_psm_perc_filtered.mix(id_files_merged_psm_pred_perc_filtered), by:1) - .set{joined_mzmls_ids_quant} - -/* - * STEP 13 - quantify identifications using targeted feature extraction - */ -process quantify_identifications_targeted { - publishDir "${params.outdir}/Intermediate_Results/" +// output: +// set val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML")// into (id_files_merged_psm_pred_perc_filtered, ids_for_rt_training_subset, ids_for_rt_prediction_subset) + +// when: +// params.refine_fdr_on_predicted_subset + +// script: +// """ +// IDFilter -in ${id_file_perc_pred} \\ +// -out ${Sample}_perc_subset_filtered.idXML \\ +// -threads ${task.cpus} \\ +// -score:pep ${params.fdr_threshold} \\ +// -remove_decoys \\ +// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ +// -delete_unreferenced_peptide_hits +// """ + +// } + +// id_files_for_quant_fdr +// .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} +// .join(mzml_files_aligned, by: [0,1,2]) +// .combine(id_files_merged_psm_perc_filtered.mix(id_files_merged_psm_pred_perc_filtered), by:1) +// .set{joined_mzmls_ids_quant} + +// /* +// * STEP 13 - quantify identifications using targeted feature extraction +// */ +// process quantify_identifications_targeted { +// publishDir "${params.outdir}/Intermediate_Results/" - input: - set val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) from joined_mzmls_ids_quant - - output: - set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") into (feature_files, feature_files_II, feature_test) - - when: - !params.skip_quantification - - script: - if (!params.quantification_fdr){ - - """ - FeatureFinderIdentification -in ${mzml_quant} \\ - -id ${id_file_quant} \\ - -out ${Sample}_${id}.featureXML \\ - -threads ${task.cpus} - """ - } else { - """ - FeatureFinderIdentification -in ${mzml_quant} \\ - -id ${id_file_quant_int} \\ - -id_ext ${id_file_quant} \\ - -svm:min_prob ${params.quantification_min_prob} \\ - -out ${Sample}_${id}.featureXML \\ - -threads ${task.cpus} - """ - } -} - - -/* - * STEP 14 - link extracted features - */ -process link_extracted_features { - publishDir "${params.outdir}/Intermediate_Results/" - - input: - set val(id), val(Sample), val(Condition), file(features) from feature_files.groupTuple(by:1) - - output: - set val("$Sample"), file("${Sample}_all_features_merged.consensusXML") into consensus_file +// input: +// set val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) //from joined_mzmls_ids_quant + +// output: +// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") //into (feature_files, feature_files_II, feature_test) + +// when: +// !params.skip_quantification + +// script: +// if (!params.quantification_fdr){ + +// """ +// FeatureFinderIdentification -in ${mzml_quant} \\ +// -id ${id_file_quant} \\ +// -out ${Sample}_${id}.featureXML \\ +// -threads ${task.cpus} +// """ +// } else { +// """ +// FeatureFinderIdentification -in ${mzml_quant} \\ +// -id ${id_file_quant_int} \\ +// -id_ext ${id_file_quant} \\ +// -svm:min_prob ${params.quantification_min_prob} \\ +// -out ${Sample}_${id}.featureXML \\ +// -threads ${task.cpus} +// """ +// } +// } + + +// /* +// * STEP 14 - link extracted features +// */ +// process link_extracted_features { +// publishDir "${params.outdir}/Intermediate_Results/" + +// input: +// set val(id), val(Sample), val(Condition), file(features)// from feature_files.groupTuple(by:1) + +// output: +// set val("$Sample"), file("${Sample}_all_features_merged.consensusXML") //into consensus_file - when: - !params.skip_quantification +// when: +// !params.skip_quantification - script: - """ - FeatureLinkerUnlabeledKD -in ${features} \\ - -out '${Sample}_all_features_merged.consensusXML' \\ - -threads ${task.cpus} - """ +// script: +// """ +// FeatureLinkerUnlabeledKD -in ${features} \\ +// -out '${Sample}_all_features_merged.consensusXML' \\ +// -threads ${task.cpus} +// """ -} +// } -/* - * STEP 15 - resolve conflicting ids matching to the same feature - */ -process resolve_conflicts { +// /* +// * STEP 15 - resolve conflicting ids matching to the same feature +// */ +// process resolve_conflicts { - input: - set val(Sample), file(consensus) from consensus_file +// input: +// set val(Sample), file(consensus)// from consensus_file - output: - set val(Sample), file("${Sample}_resolved.consensusXML") into (consensus_file_resolved, consensus_file_resolved_2) +// output: +// set val(Sample), file("${Sample}_resolved.consensusXML") //into (consensus_file_resolved, consensus_file_resolved_2) - when: - !params.skip_quantification +// when: +// !params.skip_quantification - script: - """ - IDConflictResolver -in ${consensus} \\ - -out ${Sample}_resolved.consensusXML \\ - -threads ${task.cpus} - """ +// script: +// """ +// IDConflictResolver -in ${consensus} \\ +// -out ${Sample}_resolved.consensusXML \\ +// -threads ${task.cpus} +// """ -} +// } -/* - * STEP 16 - export all information as text to csv - */ -process export_text { - publishDir "${params.outdir}/" +// /* +// * STEP 16 - export all information as text to csv +// */ +// process export_text { +// publishDir "${params.outdir}/" - input: - set val(Sample), file(consensus_resolved) from consensus_file_resolved - - output: - set val(Sample), file("${Sample}.csv") into consensus_text - - script: - """ - TextExporter -in ${consensus_resolved} \\ - -out ${Sample}.csv \\ - -threads ${task.cpus} \\ - -id:add_hit_metavalues 0 \\ - -id:add_metavalues 0 \\ - -id:peptides_only - """ +// input: +// set val(Sample), file(consensus_resolved) //from consensus_file_resolved -} +// output: +// set val(Sample), file("${Sample}.csv") //into consensus_text +// script: +// """ +// TextExporter -in ${consensus_resolved} \\ +// -out ${Sample}.csv \\ +// -threads ${task.cpus} \\ +// -id:add_hit_metavalues 0 \\ +// -id:add_metavalues 0 \\ +// -id:peptides_only +// """ -/* - * STEP 17 - export all information as mzTab - */ -process export_mztab { - publishDir "${params.outdir}/" +// } - input: - set val(Sample), file(feature_file_2) from consensus_file_resolved_2 - output: - set val("id"), val("$Sample"), file("${Sample}.mzTab") into (features_mztab, features_mztab_neoepitopes, features_mztab_neoepitopes_II, mhcnuggets_mztab) +// /* +// * STEP 17 - export all information as mzTab +// */ +// process export_mztab { +// publishDir "${params.outdir}/" - script: - """ - MzTabExporter -in ${feature_file_2} \\ - -out ${Sample}.mzTab \\ - -threads ${task.cpus} - """ +// input: +// set val(Sample), file(feature_file_2)// from consensus_file_resolved_2 -} +// output: +// set val("id"), val("$Sample"), file("${Sample}.mzTab") //into (features_mztab, features_mztab_neoepitopes, features_mztab_neoepitopes_II, mhcnuggets_mztab) +// script: +// """ +// MzTabExporter -in ${feature_file_2} \\ +// -out ${Sample}.mzTab \\ +// -threads ${task.cpus} +// """ -/* - * STEP 18 - If specified predict peptides using MHCFlurry - */ -process predict_peptides_mhcflurry_class_1 { - publishDir "${params.outdir}/class_1_bindings" +// } - input: - set val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) from features_mztab.combine(peptides_class_1_alleles, by:1) - output: - set val("$Sample"), file("*predicted_peptides_class_1.csv") into predicted_peptides +// /* +// * STEP 18 - If specified predict peptides using MHCFlurry +// */ +// process predict_peptides_mhcflurry_class_1 { +// publishDir "${params.outdir}/class_1_bindings" - when: - params.predict_class_1 +// input: +// set val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) from features_mztab.combine(peptides_class_1_alleles, by:1) - script: - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv - """ -} +// output: +// set val("$Sample"), file("*predicted_peptides_class_1.csv") // into predicted_peptides +// when: +// params.predict_class_1 -/* - * STEP 19 - Preprocess found peptides for MHCNuggets prediction class 2 - */ - process preprocess_peptides_mhcnuggets_class_2 { +// script: +// """ +// mhcflurry-downloads --quiet fetch models_class1 +// mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv +// """ +// } + + +// /* +// * STEP 19 - Preprocess found peptides for MHCNuggets prediction class 2 +// */ +// process preprocess_peptides_mhcnuggets_class_2 { - input: - set val(id), val(Sample), file(mztab_file) from mhcnuggets_mztab +// input: +// set val(id), val(Sample), file(mztab_file) //from mhcnuggets_mztab - output: - set val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides") into preprocessed_mhcnuggets_peptides - set val("$id"), val("$Sample"), file('peptide_to_geneID') into peptide_to_geneID +// output: +// set val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides") //into preprocessed_mhcnuggets_peptides +// set val("$id"), val("$Sample"), file('peptide_to_geneID') //into peptide_to_geneID - when: - params.predict_class_2 +// when: +// params.predict_class_2 - script: - """ - preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides - """ - } +// script: +// """ +// preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides +// """ +// } - /* - * STEP 20 - Predict found peptides using MHCNuggets class 2 -*/ - process predict_peptides_mhcnuggets_class_2 { +// /* +// * STEP 20 - Predict found peptides using MHCNuggets class 2 +// */ +// process predict_peptides_mhcnuggets_class_2 { - input: - set val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) from preprocessed_mhcnuggets_peptides.join(peptides_class_2_alleles, by:1) +// input: +// set val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) from preprocessed_mhcnuggets_peptides.join(peptides_class_2_alleles, by:1) - output: - set val("$id"), val("$Sample"), file("*_predicted_peptides_class_2") into predicted_mhcnuggets_peptides +// output: +// set val("$id"), val("$Sample"), file("*_predicted_peptides_class_2") //into predicted_mhcnuggets_peptides - when: - params.predict_class_2 +// when: +// params.predict_class_2 - script: - """ - mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 - """ - } +// script: +// """ +// mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 +// """ +// } - /* - * STEP 21 - Postprocess predicted MHCNuggets peptides class 2 - */ - process postprocess_peptides_mhcnuggets_class_2 { - publishDir "${params.outdir}/class_2_bindings" +// /* +// * STEP 21 - Postprocess predicted MHCNuggets peptides class 2 +// */ +// process postprocess_peptides_mhcnuggets_class_2 { +// publishDir "${params.outdir}/class_2_bindings" - input: - set val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) from predicted_mhcnuggets_peptides.join(peptide_to_geneID, by:1) +// input: +// set val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) //from predicted_mhcnuggets_peptides.join(peptide_to_geneID, by:1) - output: - set val("$Sample"), file('*.csv') into postprocessed_peptides_mhcnuggets +// output: +// set val("$Sample"), file('*.csv') // into postprocessed_peptides_mhcnuggets - when: - params.predict_class_2 +// when: +// params.predict_class_2 - script: - """ - postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv - """ - } +// script: +// """ +// postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv +// """ +// } -/* - * STEP 22 - Predict all possible neoepitopes from vcf - */ -process predict_possible_neoepitopes { - publishDir "${params.outdir}/" +// /* +// * STEP 22 - Predict all possible neoepitopes from vcf +// */ +// process predict_possible_neoepitopes { +// publishDir "${params.outdir}/" - label 'process_web' +// label 'process_web' - input: - set val(id), val(Sample), val(alleles), file(vcf_file) from neoepitopes_class_1_alleles.join(input_vcf_neoepitope, by:[0,1], remainder:true) +// input: +// set val(id), val(Sample), val(alleles), file(vcf_file) //from neoepitopes_class_1_alleles.join(input_vcf_neoepitope, by:[0,1], remainder:true) - output: - set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") into possible_neoepitopes - set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") into possible_neoepitopes_list +// output: +// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") into possible_neoepitopes +// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") into possible_neoepitopes_list - when: - params.include_proteins_from_vcf & params.predict_class_1 +// when: +// params.include_proteins_from_vcf & params.predict_class_1 - script: - """ - vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - """ -} +// script: +// """ +// vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv +// """ +// } -/* - * STEP 22/2 - Predict all possible class 2 neoepitopes from vcf - */ -process predict_possible_class_2_neoepitopes { - publishDir "${params.outdir}/" +// /* +// * STEP 22/2 - Predict all possible class 2 neoepitopes from vcf +// */ +// process predict_possible_class_2_neoepitopes { +// publishDir "${params.outdir}/" - label 'process_web' +// label 'process_web' - input: - set val(id), val(Sample), val(alleles_II), file(vcf_file) from peptides_class_2_alleles_II.join(input_vcf_neoepitope_II, by:[0,1], remainder:true) +// input: +// set val(id), val(Sample), val(alleles_II), file(vcf_file) //from peptides_class_2_alleles_II.join(input_vcf_neoepitope_II, by:[0,1], remainder:true) - output: - set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") into possible_neoepitopes_II - set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") into possible_neoepitopes_list_II +// output: +// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") //into possible_neoepitopes_II +// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") //into possible_neoepitopes_list_II - when: - params.include_proteins_from_vcf & !params.predict_class_1 & params.predict_class_2 +// when: +// params.include_proteins_from_vcf & !params.predict_class_1 & params.predict_class_2 - script: - """ - vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - """ -} +// script: +// """ +// vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv +// """ +// } -/* - * STEP 23 - Resolve found neoepitopes - */ -process Resolve_found_neoepitopes { - publishDir "${params.outdir}/" - echo true +// /* +// * STEP 23 - Resolve found neoepitopes +// */ +// process Resolve_found_neoepitopes { +// publishDir "${params.outdir}/" +// echo true - input: - set val(id), val(Sample), file(mztab), file(neoepitopes) from features_mztab_neoepitopes.join(possible_neoepitopes, by:[0,1], remainder:true) +// input: +// set val(id), val(Sample), file(mztab), file(neoepitopes) //from features_mztab_neoepitopes.join(possible_neoepitopes, by:[0,1], remainder:true) - output: - set val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") into found_neoepitopes +// output: +// set val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") //into found_neoepitopes - when: - params.include_proteins_from_vcf & params.predict_class_1 +// when: +// params.include_proteins_from_vcf & params.predict_class_1 - script: - """ - resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 - """ -} +// script: +// """ +// resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 +// """ +// } -/* - * STEP 23/2 - Resolve found class 2 neoepitopes - */ -process Resolve_found_class_2_neoepitopes { - publishDir "${params.outdir}/" - echo true +// /* +// * STEP 23/2 - Resolve found class 2 neoepitopes +// */ +// process Resolve_found_class_2_neoepitopes { +// publishDir "${params.outdir}/" +// echo true - input: - set val(id), val(Sample), file(mztab), file(neoepitopes) from features_mztab_neoepitopes_II.join(possible_neoepitopes_II, by:[0,1], remainder:true) +// input: +// set val(id), val(Sample), file(mztab), file(neoepitopes) //from features_mztab_neoepitopes_II.join(possible_neoepitopes_II, by:[0,1], remainder:true) - output: - set val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") into found_neoepitopes_II, mhcnuggets_neo_preprocessing, mhcnuggets_neo_postprocessing +// output: +// set val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") //into found_neoepitopes_II, mhcnuggets_neo_preprocessing, mhcnuggets_neo_postprocessing - when: - params.include_proteins_from_vcf & params.predict_class_2 +// when: +// params.include_proteins_from_vcf & params.predict_class_2 - script: - """ - resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 - """ -} +// script: +// """ +// resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 +// """ +// } -/* - * STEP 24 - Predict class 1 neoepitopes MHCFlurry - */ -process Predict_neoepitopes_mhcflurry_class_1 { - publishDir "${params.outdir}/class_1_bindings" +// /* +// * STEP 24 - Predict class 1 neoepitopes MHCFlurry +// */ +// process Predict_neoepitopes_mhcflurry_class_1 { +// publishDir "${params.outdir}/class_1_bindings" - input: - set val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) from neoepitopes_class_1_alleles_prediction.join(found_neoepitopes, by:1) +// input: +// set val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) from neoepitopes_class_1_alleles_prediction.join(found_neoepitopes, by:1) - output: - set val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv") into predicted_neoepitopes +// output: +// set val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv") //into predicted_neoepitopes - when: - params.include_proteins_from_vcf & params.predict_class_1 - - script: - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv - """ -} +// when: +// params.include_proteins_from_vcf & params.predict_class_1 +// script: +// """ +// mhcflurry-downloads --quiet fetch models_class1 +// mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv +// """ +// } -/* - * STEP 25 - Preprocess resolved neoepitopes in a format that MHCNuggets understands - */ -process preprocess_neoepitopes_mhcnuggets_class_2 { - input: - set val(id), val(Sample), file(neoepitopes) from mhcnuggets_neo_preprocessing +// /* +// * STEP 25 - Preprocess resolved neoepitopes in a format that MHCNuggets understands +// */ +// process preprocess_neoepitopes_mhcnuggets_class_2 { - output: - set val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed") into preprocessed_mhcnuggets_neoepitopes +// input: +// set val(id), val(Sample), file(neoepitopes) //from mhcnuggets_neo_preprocessing - when: - params.include_proteins_from_vcf & params.predict_class_2 +// output: +// set val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed") //into preprocessed_mhcnuggets_neoepitopes - script: - """ - preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed - """ -} +// when: +// params.include_proteins_from_vcf & params.predict_class_2 +// script: +// """ +// preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed +// """ +// } -/* - * STEP 26 - Predict class 2 MHCNuggets - */ -process predict_neoepitopes_mhcnuggets_class_2 { - input: - set val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) from preprocessed_mhcnuggets_neoepitopes.join(nepepitopes_class_2_alleles, by:1) +// /* +// * STEP 26 - Predict class 2 MHCNuggets +// */ +// process predict_neoepitopes_mhcnuggets_class_2 { - output: - set val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2") into predicted_neoepitopes_class_2 +// input: +// set val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) from preprocessed_mhcnuggets_neoepitopes.join(nepepitopes_class_2_alleles, by:1) - when: - params.include_proteins_from_vcf & params.predict_class_2 +// output: +// set val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2") //into predicted_neoepitopes_class_2 - script: - """ - mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 - """ -} +// when: +// params.include_proteins_from_vcf & params.predict_class_2 +// script: +// """ +// mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 +// """ +// } -/* - * STEP 27 - Class 2 MHCNuggets Postprocessing -*/ -process postprocess_neoepitopes_mhcnuggets_class_2 { - publishDir "${params.outdir}/class_2_bindings" - input: - set val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) from mhcnuggets_neo_postprocessing.join(predicted_neoepitopes_class_2, by:1) +// /* +// * STEP 27 - Class 2 MHCNuggets Postprocessing +// */ +// process postprocess_neoepitopes_mhcnuggets_class_2 { +// publishDir "${params.outdir}/class_2_bindings" - output: - set val("$Sample"), file("*.csv") into postprocessed_predicted_neoepitopes_class_2 +// input: +// set val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) //from mhcnuggets_neo_postprocessing.join(predicted_neoepitopes_class_2, by:1) - when: - params.include_proteins_from_vcf & params.predict_class_2 +// output: +// set val("$Sample"), file("*.csv") //into postprocessed_predicted_neoepitopes_class_2 - script: - """ - postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} - """ -} +// when: +// params.include_proteins_from_vcf & params.predict_class_2 +// script: +// """ +// postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} +// """ +// } -/* - * STEP 28 - Train Retention Times Predictor -*/ -process train_retention_time_predictor { - input: - set val(id), val(Sample), file(id_files_for_rt_training) from ids_for_rt_training.mix(ids_for_rt_training_subset) +// /* +// * STEP 28 - Train Retention Times Predictor +// */ +// process train_retention_time_predictor { - output: - set val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") into (trained_rt_model, trained_rt_model_II) +// input: +// set val(id), val(Sample), file(id_files_for_rt_training) //from ids_for_rt_training.mix(ids_for_rt_training_subset) - when: - params.predict_RT +// output: +// set val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") //into (trained_rt_model, trained_rt_model_II) - script: - """ - RTModel -in ${id_files_for_rt_training} \\ - -cv:skip_cv \\ - -out ${Sample}_id_files_for_rt_training.txt \\ - -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ - -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt - """ -} +// when: +// params.predict_RT +// script: +// """ +// RTModel -in ${id_files_for_rt_training} \\ +// -cv:skip_cv \\ +// -out ${Sample}_id_files_for_rt_training.txt \\ +// -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ +// -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt +// """ +// } -/* - * STEP 29 - Retention Times Predictor Found Peptides -*/ -process predict_retention_times_of_found_peptides { - publishDir "${params.outdir}/RT_prediction/" - - input: - set val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) from ids_for_rt_prediction.mix(ids_for_rt_prediction_subset).join(trained_rt_model, by:[0,1]) - - output: - set val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") into rt_predicted - - when: - params.predict_RT - - script: - """ - RTPredict -in_id ${id_files_for_rt_prediction} \\ - -svm_model ${trained_rt_model_file} \\ - -in_oligo_params ${trained_rt_param_file} \\ - -in_oligo_trainset ${trained_rt_set_file} \\ - -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv - """ -} +// /* +// * STEP 29 - Retention Times Predictor Found Peptides +// */ +// process predict_retention_times_of_found_peptides { +// publishDir "${params.outdir}/RT_prediction/" -/* - * STEP 29 - Retention Times Predictor possible Neoepitopes -*/ -process predict_retention_times_of_possible_neoepitopes { - publishDir "${params.outdir}/RT_prediction/" - - input: - set val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) from possible_neoepitopes_list.mix(possible_neoepitopes_list_II).join(trained_rt_model_II, by:[0,1]) - - output: - set val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") into rt_predicted_II - - when: - params.predict_RT - - script: - """ - RTPredict -in_text ${txt_file_for_rt_prediction} \\ - -svm_model ${trained_rt_model_file_II} \\ - -in_oligo_params ${trained_rt_param_file_II} \\ - -in_oligo_trainset ${trained_rt_set_file_II} \\ - -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv - """ -} +// input: +// set val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) //from ids_for_rt_prediction.mix(ids_for_rt_prediction_subset).join(trained_rt_model, by:[0,1]) -/* - * Completion e-mail notification - */ -workflow.onComplete { +// output: +// set val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") //into rt_predicted - // Set up the e-mail variables - def subject = "[nf-core/mhcquant] Successful: $workflow.runName" - if (!workflow.success) { - subject = "[nf-core/mhcquant] FAILED: $workflow.runName" - } - def email_fields = [:] - email_fields['version'] = workflow.manifest.version - email_fields['runName'] = custom_runName ?: workflow.runName - email_fields['success'] = workflow.success - email_fields['dateComplete'] = workflow.complete - email_fields['duration'] = workflow.duration - email_fields['exitStatus'] = workflow.exitStatus - email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - email_fields['errorReport'] = (workflow.errorReport ?: 'None') - email_fields['commandLine'] = workflow.commandLine - email_fields['projectDir'] = workflow.projectDir - email_fields['summary'] = summary - email_fields['summary']['Date Started'] = workflow.start - email_fields['summary']['Date Completed'] = workflow.complete - email_fields['summary']['Pipeline script file path'] = workflow.scriptFile - email_fields['summary']['Pipeline script hash ID'] = workflow.scriptId - if (workflow.repository) email_fields['summary']['Pipeline repository Git URL'] = workflow.repository - if (workflow.commitId) email_fields['summary']['Pipeline repository Git Commit'] = workflow.commitId - if (workflow.revision) email_fields['summary']['Pipeline Git branch/tag'] = workflow.revision - email_fields['summary']['Nextflow Version'] = workflow.nextflow.version - email_fields['summary']['Nextflow Build'] = workflow.nextflow.build - email_fields['summary']['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp - - // Check if we are only sending emails on failure - email_address = params.email - if (!params.email && params.email_on_fail && !workflow.success) { - email_address = params.email_on_fail - } +// when: +// params.predict_RT - // Render the TXT template - def engine = new groovy.text.GStringTemplateEngine() - def tf = new File("$baseDir/assets/email_template.txt") - def txt_template = engine.createTemplate(tf).make(email_fields) - def email_txt = txt_template.toString() - - // Render the HTML template - def hf = new File("$baseDir/assets/email_template.html") - def html_template = engine.createTemplate(hf).make(email_fields) - def email_html = html_template.toString() - - // Render the sendmail template - def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, baseDir: "$baseDir", mqcFile: mqc_report ] - def sf = new File("$baseDir/assets/sendmail_template.txt") - def sendmail_template = engine.createTemplate(sf).make(smail_fields) - def sendmail_html = sendmail_template.toString() - - // Send the HTML e-mail - if (email_address) { - try { - if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } - // Try to send HTML e-mail using sendmail - [ 'sendmail', '-t' ].execute() << sendmail_html - log.info "[nf-core/mhcquant] Sent summary e-mail to $email_address (sendmail)" - } catch (all) { - // Catch failures and try with plaintext - def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] - if ( mqc_report.size() <= params.max_multiqc_email_size.toBytes() ) { - mail_cmd += [ '-A', mqc_report ] - } - mail_cmd.execute() << email_html - log.info "[nf-core/mhcquant] Sent summary e-mail to $email_address (mail)" - } - } +// script: +// """ +// RTPredict -in_id ${id_files_for_rt_prediction} \\ +// -svm_model ${trained_rt_model_file} \\ +// -in_oligo_params ${trained_rt_param_file} \\ +// -in_oligo_trainset ${trained_rt_set_file} \\ +// -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv +// """ +// } - // Write summary e-mail HTML to a file - def output_d = new File("${params.outdir}/pipeline_info/") - if (!output_d.exists()) { - output_d.mkdirs() - } - def output_hf = new File(output_d, "pipeline_report.html") - output_hf.withWriter { w -> w << email_html } - def output_tf = new File(output_d, "pipeline_report.txt") - output_tf.withWriter { w -> w << email_txt } - c_green = params.monochrome_logs ? '' : "\033[0;32m"; - c_purple = params.monochrome_logs ? '' : "\033[0;35m"; - c_red = params.monochrome_logs ? '' : "\033[0;31m"; - c_reset = params.monochrome_logs ? '' : "\033[0m"; +// /* +// * STEP 29 - Retention Times Predictor possible Neoepitopes +// */ +// process predict_retention_times_of_possible_neoepitopes { +// publishDir "${params.outdir}/RT_prediction/" - if (workflow.stats.ignoredCount > 0 && workflow.success) { - log.info "-${c_purple}Warning, pipeline completed, but with errored process(es) ${c_reset}-" - log.info "-${c_red}Number of ignored errored process(es) : ${workflow.stats.ignoredCount} ${c_reset}-" - log.info "-${c_green}Number of successfully ran process(es) : ${workflow.stats.succeedCount} ${c_reset}-" - } +// input: +// set val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) //from possible_neoepitopes_list.mix(possible_neoepitopes_list_II).join(trained_rt_model_II, by:[0,1]) - if (workflow.success) { - log.info "-${c_purple}[nf-core/mhcquant]${c_green} Pipeline completed successfully${c_reset}-" - } else { - checkHostname() - log.info "-${c_purple}[nf-core/mhcquant]${c_red} Pipeline completed with errors${c_reset}-" - } +// output: +// set val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") //into rt_predicted_II -} +// when: +// params.predict_RT + +// script: +// """ +// RTPredict -in_text ${txt_file_for_rt_prediction} \\ +// -svm_model ${trained_rt_model_file_II} \\ +// -in_oligo_params ${trained_rt_param_file_II} \\ +// -in_oligo_trainset ${trained_rt_set_file_II} \\ +// -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv +// """ +// } + +/* + * Completion e-mail notification + */ +// workflow.onComplete { + +// // Set up the e-mail variables +// def subject = "[nf-core/mhcquant] Successful: $workflow.runName" +// if (!workflow.success) { +// subject = "[nf-core/mhcquant] FAILED: $workflow.runName" +// } +// def email_fields = [:] +// email_fields['version'] = workflow.manifest.version +// email_fields['runName'] = custom_runName ?: workflow.runName +// email_fields['success'] = workflow.success +// email_fields['dateComplete'] = workflow.complete +// email_fields['duration'] = workflow.duration +// email_fields['exitStatus'] = workflow.exitStatus +// email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') +// email_fields['errorReport'] = (workflow.errorReport ?: 'None') +// email_fields['commandLine'] = workflow.commandLine +// email_fields['projectDir'] = workflow.projectDir +// email_fields['summary'] = summary +// email_fields['summary']['Date Started'] = workflow.start +// email_fields['summary']['Date Completed'] = workflow.complete +// email_fields['summary']['Pipeline script file path'] = workflow.scriptFile +// email_fields['summary']['Pipeline script hash ID'] = workflow.scriptId +// if (workflow.repository) email_fields['summary']['Pipeline repository Git URL'] = workflow.repository +// if (workflow.commitId) email_fields['summary']['Pipeline repository Git Commit'] = workflow.commitId +// if (workflow.revision) email_fields['summary']['Pipeline Git branch/tag'] = workflow.revision +// email_fields['summary']['Nextflow Version'] = workflow.nextflow.version +// email_fields['summary']['Nextflow Build'] = workflow.nextflow.build +// email_fields['summary']['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp + +// // Check if we are only sending emails on failure +// email_address = params.email +// if (!params.email && params.email_on_fail && !workflow.success) { +// email_address = params.email_on_fail +// } + +// // Render the TXT template +// def engine = new groovy.text.GStringTemplateEngine() +// def tf = new File("$baseDir/assets/email_template.txt") +// def txt_template = engine.createTemplate(tf).make(email_fields) +// def email_txt = txt_template.toString() + +// // Render the HTML template +// def hf = new File("$baseDir/assets/email_template.html") +// def html_template = engine.createTemplate(hf).make(email_fields) +// def email_html = html_template.toString() + +// // Render the sendmail template +// def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, baseDir: "$baseDir", mqcFile: mqc_report ] +// def sf = new File("$baseDir/assets/sendmail_template.txt") +// def sendmail_template = engine.createTemplate(sf).make(smail_fields) +// def sendmail_html = sendmail_template.toString() + +// // Send the HTML e-mail +// if (email_address) { +// try { +// if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } +// // Try to send HTML e-mail using sendmail +// [ 'sendmail', '-t' ].execute() << sendmail_html +// log.info "[nf-core/mhcquant] Sent summary e-mail to $email_address (sendmail)" +// } catch (all) { +// // Catch failures and try with plaintext +// def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] +// if ( mqc_report.size() <= params.max_multiqc_email_size.toBytes() ) { +// mail_cmd += [ '-A', mqc_report ] +// } +// mail_cmd.execute() << email_html +// log.info "[nf-core/mhcquant] Sent summary e-mail to $email_address (mail)" +// } +// } + +// // Write summary e-mail HTML to a file +// def output_d = new File("${params.outdir}/pipeline_info/") +// if (!output_d.exists()) { +// output_d.mkdirs() +// } +// def output_hf = new File(output_d, "pipeline_report.html") +// output_hf.withWriter { w -> w << email_html } +// def output_tf = new File(output_d, "pipeline_report.txt") +// output_tf.withWriter { w -> w << email_txt } + +// c_green = params.monochrome_logs ? '' : "\033[0;32m"; +// c_purple = params.monochrome_logs ? '' : "\033[0;35m"; +// c_red = params.monochrome_logs ? '' : "\033[0;31m"; +// c_reset = params.monochrome_logs ? '' : "\033[0m"; + +// if (workflow.stats.ignoredCount > 0 && workflow.success) { +// log.info "-${c_purple}Warning, pipeline completed, but with errored process(es) ${c_reset}-" +// log.info "-${c_red}Number of ignored errored process(es) : ${workflow.stats.ignoredCount} ${c_reset}-" +// log.info "-${c_green}Number of successfully ran process(es) : ${workflow.stats.succeedCount} ${c_reset}-" +// } + +// if (workflow.success) { +// log.info "-${c_purple}[nf-core/mhcquant]${c_green} Pipeline completed successfully${c_reset}-" +// } else { +// checkHostname() +// log.info "-${c_purple}[nf-core/mhcquant]${c_red} Pipeline completed with errors${c_reset}-" +// } + +// } def nfcoreHeader() { @@ -1740,3 +1621,18 @@ def checkHostname() { def hasExtension(it, extension) { it.toString().toLowerCase().endsWith(extension.toLowerCase()) } + + +include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) + + +//////////////////////////////////////////////////// +/* -- RUN MAIN WORKFLOW -- */ +//////////////////////////////////////////////////// +workflow { + // ch_software_versions = Channel.empty() + // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) + // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) + + +} \ No newline at end of file diff --git a/modules/local/process/functions.nf b/modules/local/process/functions.nf new file mode 100644 index 00000000..d25eea86 --- /dev/null +++ b/modules/local/process/functions.nf @@ -0,0 +1,59 @@ +/* + * ----------------------------------------------------- + * Utility functions used in nf-core DSL2 module files + * ----------------------------------------------------- + */ + +/* + * Extract name of software tool from process name using $task.process + */ +def getSoftwareName(task_process) { + return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() +} + +/* + * Function to initialise default values and to generate a Groovy Map of available options for nf-core modules + */ +def initOptions(Map args) { + def Map options = [:] + options.args = args.args ?: '' + options.args2 = args.args2 ?: '' + options.publish_by_id = args.publish_by_id ?: false + options.publish_dir = args.publish_dir ?: '' + options.publish_files = args.publish_files + options.suffix = args.suffix ?: '' + return options +} + +/* + * Tidy up and join elements of a list to return a path string + */ +def getPathFromList(path_list) { + def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries + paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes + return paths.join('/') +} + +/* + * Function to save/publish module results + */ +def saveFiles(Map args) { + if (!args.filename.endsWith('.version.txt')) { + def ioptions = initOptions(args.options) + def path_list = [ ioptions.publish_dir ?: args.publish_dir ] + if (ioptions.publish_by_id) { + path_list.add(args.publish_id) + } + if (ioptions.publish_files instanceof Map) { + for (ext in ioptions.publish_files) { + if (args.filename.endsWith(ext.key)) { + def ext_list = path_list.collect() + ext_list.add(ext.value) + return "${getPathFromList(ext_list)}/$args.filename" + } + } + } else if (ioptions.publish_files == null) { + return "${getPathFromList(path_list)}/$args.filename" + } + } +} diff --git a/modules/local/process/get_software_versions.nf b/modules/local/process/get_software_versions.nf new file mode 100644 index 00000000..06a3ff64 --- /dev/null +++ b/modules/local/process/get_software_versions.nf @@ -0,0 +1,36 @@ +// Import generic module functions +include { saveFiles } from './functions' + +params.options = [:] + +/* + * Parse software version numbers + */ +process GET_SOFTWARE_VERSIONS { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', publish_id:'') } + + conda (params.enable_conda ? "conda-forge::python=3.8.3" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/python:3.8.3" + } else { + container "quay.io/biocontainers/python:3.8.3" + } + + cache false + + input: + path versions + + output: + path "software_versions.csv" , emit: csv + path 'software_versions_mqc.yaml', emit: yaml + + script: + """ + echo $workflow.manifest.version > pipeline.version.txt + echo $workflow.nextflow.version > nextflow.version.txt + scrape_software_versions.py &> software_versions_mqc.yaml + """ +} diff --git a/modules/local/process/samplesheet_check.nf b/modules/local/process/samplesheet_check.nf new file mode 100644 index 00000000..eee305b4 --- /dev/null +++ b/modules/local/process/samplesheet_check.nf @@ -0,0 +1,50 @@ +// Import generic module functions +include { saveFiles } from './functions' + +params.options = [:] + +/* + * Reformat design file and check validity + */ +process SAMPLESHEET_CHECK { + tag "$samplesheet" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', publish_id:'') } + + conda (params.enable_conda ? "conda-forge::python=3.8.3" : null) + container "quay.io/biocontainers/python:3.8.3" + + input: + path samplesheet + + output: + path '*.csv' + + + script: // This script is bundled with the pipeline, in nf-core/testdsl/bin/ + """ + check_samplesheet.py $samplesheet samplesheet.valid.csv + """ +} + +// Function to get list of [ meta, [ fastq_1, fastq_2 ] ] +def get_samplesheet_paths(LinkedHashMap row) { + def meta = [:] + meta.id = row.sample + meta.single_end = row.single_end.toBoolean() + + def array = [] + if (!file(row.fastq_1).exists()) { + exit 1, "ERROR: Please check input samplesheet -> Read 1 FastQ file does not exist!\n${row.fastq_1}" + } + if (meta.single_end) { + array = [ meta, [ file(row.fastq_1) ] ] + } else { + if (!file(row.fastq_2).exists()) { + exit 1, "ERROR: Please check input samplesheet -> Read 2 FastQ file does not exist!\n${row.fastq_2}" + } + array = [ meta, [ file(row.fastq_1), file(row.fastq_2) ] ] + } + return array +} diff --git a/modules/local/subworkflow/input_check.nf b/modules/local/subworkflow/input_check.nf new file mode 100644 index 00000000..cb6a902d --- /dev/null +++ b/modules/local/subworkflow/input_check.nf @@ -0,0 +1,23 @@ +/* + * Check input samplesheet and get read channels + */ + +params.options = [:] + +include { + SAMPLESHEET_CHECK; + get_samplesheet_paths } from '../process/samplesheet_check' addParams( options: params.options ) + +workflow INPUT_CHECK { + take: + samplesheet // file: /path/to/samplesheet.csv + + main: + SAMPLESHEET_CHECK ( samplesheet ) + .splitCsv ( header:true, sep:',' ) + .map { get_samplesheet_paths(it) } + .set { reads } + + emit: + reads // channel: [ val(meta), [ reads ] ] +} diff --git a/modules/nf-core/software/fastqc/functions.nf b/modules/nf-core/software/fastqc/functions.nf new file mode 100644 index 00000000..d25eea86 --- /dev/null +++ b/modules/nf-core/software/fastqc/functions.nf @@ -0,0 +1,59 @@ +/* + * ----------------------------------------------------- + * Utility functions used in nf-core DSL2 module files + * ----------------------------------------------------- + */ + +/* + * Extract name of software tool from process name using $task.process + */ +def getSoftwareName(task_process) { + return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() +} + +/* + * Function to initialise default values and to generate a Groovy Map of available options for nf-core modules + */ +def initOptions(Map args) { + def Map options = [:] + options.args = args.args ?: '' + options.args2 = args.args2 ?: '' + options.publish_by_id = args.publish_by_id ?: false + options.publish_dir = args.publish_dir ?: '' + options.publish_files = args.publish_files + options.suffix = args.suffix ?: '' + return options +} + +/* + * Tidy up and join elements of a list to return a path string + */ +def getPathFromList(path_list) { + def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries + paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes + return paths.join('/') +} + +/* + * Function to save/publish module results + */ +def saveFiles(Map args) { + if (!args.filename.endsWith('.version.txt')) { + def ioptions = initOptions(args.options) + def path_list = [ ioptions.publish_dir ?: args.publish_dir ] + if (ioptions.publish_by_id) { + path_list.add(args.publish_id) + } + if (ioptions.publish_files instanceof Map) { + for (ext in ioptions.publish_files) { + if (args.filename.endsWith(ext.key)) { + def ext_list = path_list.collect() + ext_list.add(ext.value) + return "${getPathFromList(ext_list)}/$args.filename" + } + } + } else if (ioptions.publish_files == null) { + return "${getPathFromList(path_list)}/$args.filename" + } + } +} diff --git a/modules/nf-core/software/fastqc/main.nf b/modules/nf-core/software/fastqc/main.nf new file mode 100644 index 00000000..3cb510ac --- /dev/null +++ b/modules/nf-core/software/fastqc/main.nf @@ -0,0 +1,47 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.options = [:] +def options = initOptions(params.options) + +process FASTQC { + tag "$meta.id" + label 'process_medium' + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:meta.id) } + + conda (params.enable_conda ? "bioconda::fastqc=0.11.9" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0" + } else { + container "quay.io/biocontainers/fastqc:0.11.9--0" + } + + input: + tuple val(meta), path(reads) + + output: + tuple val(meta), path("*.html"), emit: html + tuple val(meta), path("*.zip") , emit: zip + path "*.version.txt" , emit: version + + script: + // Add soft-links to original FastQs for consistent naming in pipeline + def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${meta.id}.${options.suffix}" : "${meta.id}" + if (meta.single_end) { + """ + [ ! -f ${prefix}.fastq.gz ] && ln -s $reads ${prefix}.fastq.gz + fastqc $options.args --threads $task.cpus ${prefix}.fastq.gz + fastqc --version | sed -e "s/FastQC v//g" > ${software}.version.txt + """ + } else { + """ + [ ! -f ${prefix}_1.fastq.gz ] && ln -s ${reads[0]} ${prefix}_1.fastq.gz + [ ! -f ${prefix}_2.fastq.gz ] && ln -s ${reads[1]} ${prefix}_2.fastq.gz + fastqc $options.args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz + fastqc --version | sed -e "s/FastQC v//g" > ${software}.version.txt + """ + } +} diff --git a/modules/nf-core/software/fastqc/meta.yml b/modules/nf-core/software/fastqc/meta.yml new file mode 100644 index 00000000..413aad8d --- /dev/null +++ b/modules/nf-core/software/fastqc/meta.yml @@ -0,0 +1,72 @@ +name: fastqc +description: Run FastQC on sequenced reads +keywords: + - quality control + - qc + - adapters + - fastq +tools: + - fastqc: + description: | + FastQC gives general quality metrics about your reads. + It provides information about the quality score distribution + across your reads, the per base sequence content (%A/C/G/T). + You get information about adapter contamination and other + overrepresented sequences. + homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ + documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ +params: + - outdir: + type: string + description: | + The pipeline's output directory. By default, the module will + output files into `$params.outdir/` + - publish_dir_mode: + type: string + description: | + Value for the Nextflow `publishDir` mode parameter. + Available: symlink, rellink, link, copy, copyNoFollow, move. + - enable_conda: + type: boolean + description: | + Run the module with Conda using the software specified + via the `conda` directive + - singularity_pull_docker_container: + type: boolean + description: | + Instead of directly downloading Singularity images for use with Singularity, + force the workflow to pull and convert Docker containers instead. +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - reads: + type: file + description: | + List of input FastQ files of size 1 and 2 for single-end and paired-end data, + respectively. +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - html: + type: file + description: FastQC report + pattern: "*_{fastqc.html}" + - zip: + type: file + description: FastQC report archive + pattern: "*_{fastqc.zip}" + - version: + type: file + description: File containing software version + pattern: "*.{version.txt}" +authors: + - "@drpatelh" + - "@grst" + - "@ewels" + - "@FelixKrueger" diff --git a/modules/nf-core/software/multiqc/functions.nf b/modules/nf-core/software/multiqc/functions.nf new file mode 100644 index 00000000..d25eea86 --- /dev/null +++ b/modules/nf-core/software/multiqc/functions.nf @@ -0,0 +1,59 @@ +/* + * ----------------------------------------------------- + * Utility functions used in nf-core DSL2 module files + * ----------------------------------------------------- + */ + +/* + * Extract name of software tool from process name using $task.process + */ +def getSoftwareName(task_process) { + return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() +} + +/* + * Function to initialise default values and to generate a Groovy Map of available options for nf-core modules + */ +def initOptions(Map args) { + def Map options = [:] + options.args = args.args ?: '' + options.args2 = args.args2 ?: '' + options.publish_by_id = args.publish_by_id ?: false + options.publish_dir = args.publish_dir ?: '' + options.publish_files = args.publish_files + options.suffix = args.suffix ?: '' + return options +} + +/* + * Tidy up and join elements of a list to return a path string + */ +def getPathFromList(path_list) { + def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries + paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes + return paths.join('/') +} + +/* + * Function to save/publish module results + */ +def saveFiles(Map args) { + if (!args.filename.endsWith('.version.txt')) { + def ioptions = initOptions(args.options) + def path_list = [ ioptions.publish_dir ?: args.publish_dir ] + if (ioptions.publish_by_id) { + path_list.add(args.publish_id) + } + if (ioptions.publish_files instanceof Map) { + for (ext in ioptions.publish_files) { + if (args.filename.endsWith(ext.key)) { + def ext_list = path_list.collect() + ext_list.add(ext.value) + return "${getPathFromList(ext_list)}/$args.filename" + } + } + } else if (ioptions.publish_files == null) { + return "${getPathFromList(path_list)}/$args.filename" + } + } +} diff --git a/modules/nf-core/software/multiqc/main.nf b/modules/nf-core/software/multiqc/main.nf new file mode 100644 index 00000000..ff1175fc --- /dev/null +++ b/modules/nf-core/software/multiqc/main.nf @@ -0,0 +1,35 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.options = [:] +def options = initOptions(params.options) + +process MULTIQC { + label 'process_medium' + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename: filename, options: params.options, publish_dir: getSoftwareName(task.process), publish_id: '') } + + conda (params.enable_conda ? "bioconda::multiqc=1.9" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/multiqc:1.9--pyh9f0ad1d_0" + } else { + container "quay.io/biocontainers/multiqc:1.9--pyh9f0ad1d_0" + } + + input: + path multiqc_files + + output: + path "*multiqc_report.html", emit: report + path "*_data" , emit: data + path "*_plots" , optional:true, emit: plots + path "*.version.txt" , emit: version + + script: + def software = getSoftwareName(task.process) + """ + multiqc -f $options.args . + multiqc --version | sed -e "s/multiqc, version //g" > ${software}.version.txt + """ +} diff --git a/modules/nf-core/software/multiqc/meta.yml b/modules/nf-core/software/multiqc/meta.yml new file mode 100644 index 00000000..02f4b415 --- /dev/null +++ b/modules/nf-core/software/multiqc/meta.yml @@ -0,0 +1,60 @@ +name: MultiQC +description: Aggregate results from bioinformatics analyses across many samples into a single report +keywords: + - QC + - bioinformatics tools + - Beautiful stand-alone HTML report +tools: + - multiqc: + description: | + MultiQC searches a given directory for analysis logs and compiles a HTML report. + It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. + homepage: https://multiqc.info/ + documentation: https://multiqc.info/docs/ +params: + - outdir: + type: string + description: | + The pipeline's output directory. By default, the module will + output files into `$params.outdir/` + - publish_dir_mode: + type: string + description: | + Value for the Nextflow `publishDir` mode parameter. + Available: symlink, rellink, link, copy, copyNoFollow, move. + - enable_conda: + type: boolean + description: | + Run the module with Conda using the software specified + via the `conda` directive + - singularity_pull_docker_container: + type: boolean + description: | + Instead of directly downloading Singularity images for use with Singularity, + force the workflow to pull and convert Docker containers instead. +input: + - multiqc_files: + type: file + description: | + List of reports / files recognised by MultiQC, for example the html and zip output of FastQC +output: + - report: + type: file + description: MultiQC report file + pattern: "multiqc_report.html" + - data: + type: dir + description: MultiQC data dir + pattern: "multiqc_data" + - plots: + type: file + description: Plots created by MultiQC + pattern: "*_data" + - version: + type: file + description: File containing software version + pattern: "*.{version.txt}" +authors: + - "@abhi18av" + - "@bunop" + - "@drpatelh" From db83132c91a71e973d14bbc18ef6cc02a67d5c1f Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 21 Jan 2021 16:12:55 +0100 Subject: [PATCH 005/112] Write the different processes into their own file --- main.nf | 1401 +++-------------- modules/local/process/align_ids.nf | 26 + modules/local/process/align_idxml_files.nf | 24 + modules/local/process/align_mzml_files.nf | 24 + .../process/calculate_fdr_for_id_alignment.nf | 23 + modules/local/process/db_search_comet.nf | 51 + modules/local/process/export_mztab.nf | 22 + modules/local/process/export_mztab_perc.nf | 25 + modules/local/process/export_mztab_psm.nf | 25 + modules/local/process/export_text.nf | 24 + .../extract_psm_features_for_percolator.nf | 22 + modules/local/process/filter_by_q_value.nf | 28 + .../process/filter_fdr_for_id_alignment.nf | 28 + .../process/filter_psms_by_predictions.nf | 27 + .../local/process/filter_refined_q_value.nf | 29 + .../local/process/generate_decoy_database.nf | 24 + .../process/generate_proteins_from_vcf.nf | 24 + modules/local/process/index_peptides.nf | 24 + .../local/process/link_extracted_features.nf | 25 + .../process/merge_aligned_idxml_files.nf | 22 + modules/local/process/peak_picking.nf | 23 + ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 22 + ...postprocess_peptides_mhcnuggets_class_2.nf | 22 + .../predict_neoepitopes_mhcflurry_class_1.nf | 23 + .../predict_neoepitopes_mhcnuggets_class_2.nf | 21 + .../predict_peptides_mhcflurry_class_1.nf | 23 + .../predict_peptides_mhcnuggets_class_2.nf | 21 + .../predict_possible_class_2_neoepitopes.nf | 25 + .../process/predict_possible_neoepitopes.nf | 25 + modules/local/process/predict_psms.nf | 23 + ...edict_retention_times_of_found_peptides.nf | 26 + ...retention_times_of_possible_neoepitopes.nf | 26 + ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 21 + .../preprocess_peptides_mhcnuggets_class_2.nf | 26 + .../quantify_identifications_targeted.nf | 37 + modules/local/process/raw_file_conversion.nf | 17 + modules/local/process/resolve_conflicts.nf | 24 + .../resolve_found_class_2_neoepitopes.nf | 23 + .../process/resolve_found_neoepitopes.nf | 23 + modules/local/process/run_percolator.nf | 56 + .../run_percolator_on_predicted_subset.nf | 32 + .../process/train_retention_time_predictor.nf | 25 + 42 files changed, 1288 insertions(+), 1174 deletions(-) create mode 100644 modules/local/process/align_ids.nf create mode 100644 modules/local/process/align_idxml_files.nf create mode 100644 modules/local/process/align_mzml_files.nf create mode 100644 modules/local/process/calculate_fdr_for_id_alignment.nf create mode 100644 modules/local/process/db_search_comet.nf create mode 100644 modules/local/process/export_mztab.nf create mode 100644 modules/local/process/export_mztab_perc.nf create mode 100644 modules/local/process/export_mztab_psm.nf create mode 100644 modules/local/process/export_text.nf create mode 100644 modules/local/process/extract_psm_features_for_percolator.nf create mode 100644 modules/local/process/filter_by_q_value.nf create mode 100644 modules/local/process/filter_fdr_for_id_alignment.nf create mode 100644 modules/local/process/filter_psms_by_predictions.nf create mode 100644 modules/local/process/filter_refined_q_value.nf create mode 100644 modules/local/process/generate_decoy_database.nf create mode 100644 modules/local/process/generate_proteins_from_vcf.nf create mode 100644 modules/local/process/index_peptides.nf create mode 100644 modules/local/process/link_extracted_features.nf create mode 100644 modules/local/process/merge_aligned_idxml_files.nf create mode 100644 modules/local/process/peak_picking.nf create mode 100644 modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf create mode 100644 modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf create mode 100644 modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf create mode 100644 modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf create mode 100644 modules/local/process/predict_peptides_mhcflurry_class_1.nf create mode 100644 modules/local/process/predict_peptides_mhcnuggets_class_2.nf create mode 100644 modules/local/process/predict_possible_class_2_neoepitopes.nf create mode 100644 modules/local/process/predict_possible_neoepitopes.nf create mode 100644 modules/local/process/predict_psms.nf create mode 100644 modules/local/process/predict_retention_times_of_found_peptides.nf create mode 100644 modules/local/process/predict_retention_times_of_possible_neoepitopes.nf create mode 100644 modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf create mode 100644 modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf create mode 100644 modules/local/process/quantify_identifications_targeted.nf create mode 100644 modules/local/process/raw_file_conversion.nf create mode 100644 modules/local/process/resolve_conflicts.nf create mode 100644 modules/local/process/resolve_found_class_2_neoepitopes.nf create mode 100644 modules/local/process/resolve_found_neoepitopes.nf create mode 100644 modules/local/process/run_percolator.nf create mode 100644 modules/local/process/run_percolator_on_predicted_subset.nf create mode 100644 modules/local/process/train_retention_time_predictor.nf diff --git a/main.nf b/main.nf index f531aa9e..54289368 100644 --- a/main.nf +++ b/main.nf @@ -117,6 +117,7 @@ if (params.run_centroidisation) { // Define the raw files if they are available ms_files.raw.set { input_raws } +println ms_files.raw // MHC affinity prediction // TODO: test this with a allele sheet @@ -175,7 +176,6 @@ if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp /* -- CREATE CHANNELS -- */ //////////////////////////////////////////////////// // Input fasta file -// TODO: take a look at the differences between the else if and the else if( params.include_proteins_from_vcf) { Channel .fromPath( params.fasta ) @@ -346,1127 +346,241 @@ Channel.from(summary.collect{ [it.key, it.value] }) // script: // """ // markdown_to_html.py $ch_output_docs -o results_description.html -// """ -// } - - -// /* -// * STEP 0.5 - If specified translate variants to proteins and include in reference fasta -// */ -// process generate_proteins_from_vcf { -// publishDir "${params.outdir}/" - -// label 'process_web' - -// input: -// set val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) from input_fasta_vcf.combine(input_vcf, by:1) - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") into appended_fasta - -// when: -// params.include_proteins_from_vcf - -// script: -// """ -// variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} -// """ -// } - - -/* - * STEP 1 - generate reversed decoy database - */ -// process generate_decoy_database { - -// input: -// set val(id), val(Sample), file(fastafile) from input_fasta.mix(appended_fasta) - -// output: -// set val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") into (fastafile_decoy_1, fastafile_decoy_2) - -// when: -// !params.skip_decoy_generation - -// script: -// """ -// DecoyDatabase -in ${fastafile} \\ -// -out ${fastafile.baseName}_decoy.fasta \\ -// -decoy_string DECOY_ \\ -// -decoy_string_position prefix -// """ -// } - - -// /* -// * STEP 1.1 - Raw file conversion -// */ -// process raw_file_conversion { - -// input: -// set val(id), val(Sample), val(Condition), file(rawfile) //from input_raws - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML") //into (raws_converted, raws_converted_align) - -// script: -// """ -// ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML -// """ -// } - - -// /* -// * STEP 1.5 - Optional: Run Peak Picking as Preprocessing -// */ -// process peak_picking { - -// input: -// set val(id), val(Sample), val(Condition), file(mzml_unpicked) //from input_mzmls_unpicked - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") //into (input_mzmls_picked, input_mzmls_align_picked) - -// when: -// params.run_centroidisation - -// script: -// """ -// PeakPickerHiRes -in ${mzml_unpicked} \\ -// -out ${mzml_unpicked.baseName}.mzML \\ -// -algorithm:ms_levels ${params.pick_ms_levels} -// """ -// } - - -// /* -// * STEP 2 - run comet database search -// */ -// process db_search_comet { -// tag "${Sample}" - -// label 'process_medium_long' - -// input: -// set val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) //from raws_converted.mix(input_mzmls.mix(input_mzmls_picked)).join(fastafile_decoy_1.mix(input_fasta_1), by:1, remainder:true) - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") //into id_files - -// script: -// """ -// CometAdapter -in ${mzml_file} \\ -// -out ${Sample}_${Condition}_${id}.idXML \\ -// -threads ${task.cpus} \\ -// -database ${fasta_decoy} \\ -// -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ -// -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ -// -fragment_bin_offset ${params.fragment_bin_offset} \\ -// -num_hits ${params.num_hits} \\ -// -digest_mass_range ${params.digest_mass_range} \\ -// -max_variable_mods_in_peptide ${params.number_mods} \\ -// -allowed_missed_cleavages 0 \\ -// -precursor_charge ${params.prec_charge} \\ -// -activation_method ${params.activation_method} \\ -// -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ -// -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ -// -enzyme '${params.enzyme}' \\ -// -spectrum_batch_size ${params.spectrum_batch_size} \\ -// $a_ions \\ -// $c_ions \\ -// $x_ions \\ -// $z_ions \\ -// $NL_ions \\ -// $rm_precursor \\ -// """ - -// } - - -// /* -// * STEP 3 - index decoy and target hits -// */ -// process index_peptides { - -// input: -// set val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) //from id_files.join(fastafile_decoy_2.mix(input_fasta_2), by:1) - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") //into (id_files_idx, id_files_idx_original) - -// script: -// """ -// PeptideIndexer -in ${id_file} \\ -// -out ${Sample}_${Condition}_${id}_idx.idXML \\ -// -threads ${task.cpus} \\ -// -fasta ${fasta_decoy} \\ -// -decoy_string DECOY \\ -// -enzyme:specificity none -// """ - -// } - - -// /* -// * STEP 4 - calculate fdr for id based alignment -// */ -// process calculate_fdr_for_idalignment { - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_idx) //from id_files_idx - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") //into id_files_idx_fdr - -// when: -// !params.skip_quantification - -// script: -// """ -// FalseDiscoveryRate -in ${id_file_idx} \\ -// -protein 'false' \\ -// -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 5 - filter fdr for id based alignment -// */ -// process filter_fdr_for_idalignment { - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_idx_fdr) // from id_files_idx_fdr - -// output: -// set val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") //into (id_files_idx_fdr_filtered, id_files_for_quant_fdr) - -// when: -// !params.skip_quantification - -// script: -// """ -// IDFilter -in ${id_file_idx_fdr} \\ -// -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ -// -threads ${task.cpus} \\ -// -score:pep ${params.fdr_threshold} \\ -// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -// -remove_decoys \\ -// -delete_unreferenced_peptide_hits -// """ - -// } - - -// /* -// * STEP 6 - compute alignment rt transformation -// */ -// process align_ids { - -// input: -// set val(id), val(Sample), val(Condition), file(id_names) //from id_files_idx_fdr_filtered.groupTuple(by: 1) - -// output: -// set val("$Sample"), file("*.trafoXML") //into (id_files_trafo, id_files_trafo_II) - -// when: -// !params.skip_quantification - -// script: -// def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') - -// """ -// MapAlignerIdentification -in $id_names \\ -// -trafo_out $out_names \\ -// -model:type linear \\ -// -algorithm:max_rt_shift ${params.max_rt_alignment_shift} -// """ - -// } - - -// /* -// * Intermediate Step - join RT transformation files with mzml and idxml channels -// */ - -// if(!params.skip_quantification){ - -// input_mzmls_align -// .mix(raws_converted_align) -// .mix(input_mzmls_align_picked) -// .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} -// .join(id_files_trafo.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) -// .set{joined_trafos_mzmls} - -// id_files_idx_original -// .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} -// .join(id_files_trafo_II.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) -// .set{joined_trafos_ids} - -// id_files_idx_original_II = Channel.empty() - -// } else { - -// joined_trafos_mzmls = Channel.empty() -// joined_trafos_ids = Channel.empty() -// id_files_idx_original_II = id_files_idx_original - -// } -// /* -// * STEP 7 - align mzML files using trafoXMLs -// */ -// process align_mzml_files { - -// input: -// set val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) //from joined_trafos_mzmls - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") //into mzml_files_aligned - -// when: -// !params.skip_quantification - -// script: -// """ -// MapRTTransformer -in ${mzml_file_align} \\ -// -trafo_in ${id_file_trafo} \\ -// -out ${Sample}_${Condition}_${id}_aligned.mzML \\ -// -threads ${task.cpus} -// """ -// } - - -// /* -// * STEP 8 - align unfiltered idXMLfiles using trafoXMLs -// */ -// process align_idxml_files { - -// input: -// set val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) // from joined_trafos_ids - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") //into idxml_files_aligned - -// when: -// !params.skip_quantification - -// script: -// """ -// MapRTTransformer -in ${idxml_file_align} \\ -// -trafo_in ${idxml_file_trafo} \\ -// -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 9 - merge aligned idXMLfiles -// */ -// process merge_aligned_idxml_files { - -// input: -// set val(id), val(Sample), val(Condition), file(ids_aligned) //from idxml_files_aligned.mix(id_files_idx_original_II).groupTuple(by: 1) - -// output: -// set val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") //into (id_merged, id_merged_test) - -// script: -// """ -// IDMerger -in $ids_aligned \\ -// -out ${Sample}_all_ids_merged.idXML \\ -// -threads ${task.cpus} \\ -// -annotate_file_origin \\ -// -merge_proteins_add_PSMs -// """ - -// } - - -// /* -// * STEP 10 - extract PSM features for Percolator -// */ -// process extract_psm_features_for_percolator { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_merged)// from id_merged - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") //into (id_files_merged_psm, id_files_merged_psm_refine, id_files_merged_psm_refine_2) - -// script: -// """ -// PSMFeatureExtractor -in ${id_file_merged} \\ -// -out ${Sample}_all_ids_merged_psm.idXML \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 11 - run Percolator -// */ -// process run_percolator { -// publishDir "${params.outdir}/Intermediate_Results/" - -// label 'process_medium' - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_psm) //from id_files_merged_psm - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") //into (id_files_merged_psm_perc, id_files_merged_psm_perc_sub) - -// if (params.klammer && params.description_correct_features == 0) { -// log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') -// log.warn('Klammer has been turned off!') -// } - -// script: -// if (params.description_correct_features > 0 && params.klammer){ - -// """ -// OMP_NUM_THREADS=${task.cpus} \\ -// PercolatorAdapter -in ${id_file_psm} \\ -// -out ${Sample}_all_ids_merged_psm_perc.idXML \\ -// -seed 4711 \\ -// -trainFDR 0.05 \\ -// -testFDR 0.05 \\ -// -enzyme no_enzyme \\ -// $fdr_level \\ -// -subset-max-train ${params.subset_max_train} \\ -// -doc ${params.description_correct_features} \\ -// -klammer -// """ -// } else { -// """ -// OMP_NUM_THREADS=${task.cpus} \\ -// PercolatorAdapter -in ${id_file_psm} \\ -// -out ${Sample}_all_ids_merged_psm_perc.idXML \\ -// -seed 4711 \\ -// -trainFDR 0.05 \\ -// -testFDR 0.05 \\ -// -threads ${task.cpus} \\ -// -enzyme no_enzyme \\ -// $fdr_level \\ -// -subset-max-train ${params.subset_max_train} \\ -// -doc ${params.description_correct_features} \\ -// """ -// } - - -// } - - -// /* -// * STEP 12 - filter by percolator q-value -// */ -// process filter_by_q_value { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_perc) //from id_files_merged_psm_perc - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") //into (id_files_merged_psm_perc_filtered, ids_for_rt_training, ids_for_rt_prediction) - -// when: -// !params.refine_fdr_on_predicted_subset - -// script: -// """ -// IDFilter -in ${id_file_perc} \\ -// -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ -// -threads ${task.cpus} \\ -// -score:pep ${params.fdr_threshold} \\ -// -remove_decoys \\ -// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -// -delete_unreferenced_peptide_hits -// """ - -// } - - -// /* -// * STEP 12.0 - option refine_fdr_on_predicted_subset: filter by percolator q-value -// */ -// process filter_by_q_value_first { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_perc_sub) //from id_files_merged_psm_perc_sub - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") //into id_files_merged_psm_perc_filtered_refine - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// IDFilter -in ${id_file_perc_sub} \\ -// -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ -// -threads ${task.cpus} \\ -// -score:pep ${params.fdr_threshold} \\ -// -remove_decoys \\ -// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -// -delete_unreferenced_peptide_hits -// """ - -// } - - -// /* -// * STEP 12.1 - option refine_fdr_on_predicted_subset: export filtered percolator results as mztab -// */ -// process export_mztab_perc { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), file(percolator_mztab) //from id_files_merged_psm_perc_filtered_refine - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") //into percolator_ids_mztab - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// MzTabExporter -in ${percolator_mztab} \\ -// -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 12.2 - option refine_fdr_on_predicted_subset: export psm results as mztab -// */ -// process export_mztab_psm { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), val(Condition), file(psm_mztab) //from id_files_merged_psm_refine - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") //into psm_ids_mztab - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// MzTabExporter -in ${psm_mztab} \\ -// -out ${Sample}_all_ids_merged.mzTab \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 12.3 - option refine_fdr_on_predicted_subset: predict psm results using mhcflurry to shrink search space -// */ -// process predict_psms { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine)//from percolator_ids_mztab.join(psm_ids_mztab, by:[0,1]).combine(peptides_class_1_alleles_refine, by:1) - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML") //into peptide_filter - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// mhcflurry-downloads --quiet fetch models_class1 -// mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML -// """ -// } - - -// /* -// * STEP 12.4 - option refine_fdr_on_predicted_subset: filter psm results by shrinked search space -// */ -// process filter_psms_by_predictions { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), val(Condition), file(id_file_psm_filtered)// from id_files_merged_psm_refine_2 -// set val(id), val(Sample), file(peptide_filter_file) //from peptide_filter - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") //into id_files_merged_psm_pred_filtered - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// IDFilter -in ${id_file_psm_filtered} \\ -// -out ${Sample}_pred_filtered.idXML \\ -// -whitelist:ignore_modifications \\ -// -whitelist:peptides ${peptide_filter_file}\\ -// -threads ${task.cpus} \\ -// """ - -// } - - -// /* -// * STEP 12.5 - option refine_fdr_on_predicted_subset: recompute percolator fdr on shrinked search space -// */ -// process run_percolator_on_predicted_subset { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), file(id_file_psm_subset) //from id_files_merged_psm_pred_filtered - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") //into id_files_merged_psm_pred_perc - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// OMP_NUM_THREADS=${task.cpus} \\ -// PercolatorAdapter -in ${id_file_psm_subset} \\ -// -out ${Sample}_perc_subset.idXML \\ -// -seed 4711 \\ -// -trainFDR 0.05 \\ -// -testFDR 0.05 \\ -// -enzyme no_enzyme \\ -// -subset-max-train ${params.subset_max_train} \\ -// -doc ${params.description_correct_features} \\ -// $fdr_level -// """ - -// } - - -// /* -// * STEP 12.6 - option refine_fdr_on_predicted_subset: filter results by refined fdr -// */ -// process filter_refined_q_value { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), file(id_file_perc_pred) //from id_files_merged_psm_pred_perc - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML")// into (id_files_merged_psm_pred_perc_filtered, ids_for_rt_training_subset, ids_for_rt_prediction_subset) - -// when: -// params.refine_fdr_on_predicted_subset - -// script: -// """ -// IDFilter -in ${id_file_perc_pred} \\ -// -out ${Sample}_perc_subset_filtered.idXML \\ -// -threads ${task.cpus} \\ -// -score:pep ${params.fdr_threshold} \\ -// -remove_decoys \\ -// -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -// -delete_unreferenced_peptide_hits -// """ - -// } - -// id_files_for_quant_fdr -// .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} -// .join(mzml_files_aligned, by: [0,1,2]) -// .combine(id_files_merged_psm_perc_filtered.mix(id_files_merged_psm_pred_perc_filtered), by:1) -// .set{joined_mzmls_ids_quant} - -// /* -// * STEP 13 - quantify identifications using targeted feature extraction -// */ -// process quantify_identifications_targeted { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) //from joined_mzmls_ids_quant - -// output: -// set val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") //into (feature_files, feature_files_II, feature_test) - -// when: -// !params.skip_quantification - -// script: -// if (!params.quantification_fdr){ - -// """ -// FeatureFinderIdentification -in ${mzml_quant} \\ -// -id ${id_file_quant} \\ -// -out ${Sample}_${id}.featureXML \\ -// -threads ${task.cpus} -// """ -// } else { -// """ -// FeatureFinderIdentification -in ${mzml_quant} \\ -// -id ${id_file_quant_int} \\ -// -id_ext ${id_file_quant} \\ -// -svm:min_prob ${params.quantification_min_prob} \\ -// -out ${Sample}_${id}.featureXML \\ -// -threads ${task.cpus} -// """ -// } -// } - - -// /* -// * STEP 14 - link extracted features -// */ -// process link_extracted_features { -// publishDir "${params.outdir}/Intermediate_Results/" - -// input: -// set val(id), val(Sample), val(Condition), file(features)// from feature_files.groupTuple(by:1) - -// output: -// set val("$Sample"), file("${Sample}_all_features_merged.consensusXML") //into consensus_file - -// when: -// !params.skip_quantification - -// script: -// """ -// FeatureLinkerUnlabeledKD -in ${features} \\ -// -out '${Sample}_all_features_merged.consensusXML' \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 15 - resolve conflicting ids matching to the same feature -// */ -// process resolve_conflicts { - -// input: -// set val(Sample), file(consensus)// from consensus_file - -// output: -// set val(Sample), file("${Sample}_resolved.consensusXML") //into (consensus_file_resolved, consensus_file_resolved_2) - -// when: -// !params.skip_quantification - -// script: -// """ -// IDConflictResolver -in ${consensus} \\ -// -out ${Sample}_resolved.consensusXML \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 16 - export all information as text to csv -// */ -// process export_text { -// publishDir "${params.outdir}/" - -// input: -// set val(Sample), file(consensus_resolved) //from consensus_file_resolved - -// output: -// set val(Sample), file("${Sample}.csv") //into consensus_text - -// script: -// """ -// TextExporter -in ${consensus_resolved} \\ -// -out ${Sample}.csv \\ -// -threads ${task.cpus} \\ -// -id:add_hit_metavalues 0 \\ -// -id:add_metavalues 0 \\ -// -id:peptides_only -// """ - -// } - - -// /* -// * STEP 17 - export all information as mzTab -// */ -// process export_mztab { -// publishDir "${params.outdir}/" - -// input: -// set val(Sample), file(feature_file_2)// from consensus_file_resolved_2 - -// output: -// set val("id"), val("$Sample"), file("${Sample}.mzTab") //into (features_mztab, features_mztab_neoepitopes, features_mztab_neoepitopes_II, mhcnuggets_mztab) - -// script: -// """ -// MzTabExporter -in ${feature_file_2} \\ -// -out ${Sample}.mzTab \\ -// -threads ${task.cpus} -// """ - -// } - - -// /* -// * STEP 18 - If specified predict peptides using MHCFlurry -// */ -// process predict_peptides_mhcflurry_class_1 { -// publishDir "${params.outdir}/class_1_bindings" - -// input: -// set val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) from features_mztab.combine(peptides_class_1_alleles, by:1) - -// output: -// set val("$Sample"), file("*predicted_peptides_class_1.csv") // into predicted_peptides - -// when: -// params.predict_class_1 - -// script: -// """ -// mhcflurry-downloads --quiet fetch models_class1 -// mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv -// """ -// } - - -// /* -// * STEP 19 - Preprocess found peptides for MHCNuggets prediction class 2 -// */ -// process preprocess_peptides_mhcnuggets_class_2 { - -// input: -// set val(id), val(Sample), file(mztab_file) //from mhcnuggets_mztab - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides") //into preprocessed_mhcnuggets_peptides -// set val("$id"), val("$Sample"), file('peptide_to_geneID') //into peptide_to_geneID +// "" -// when: -// params.predict_class_2 - -// script: -// """ -// preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides -// """ -// } - - -// /* -// * STEP 20 - Predict found peptides using MHCNuggets class 2 -// */ -// process predict_peptides_mhcnuggets_class_2 { - -// input: -// set val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) from preprocessed_mhcnuggets_peptides.join(peptides_class_2_alleles, by:1) - -// output: -// set val("$id"), val("$Sample"), file("*_predicted_peptides_class_2") //into predicted_mhcnuggets_peptides - -// when: -// params.predict_class_2 - -// script: -// """ -// mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 -// """ -// } - - -// /* -// * STEP 21 - Postprocess predicted MHCNuggets peptides class 2 -// */ -// process postprocess_peptides_mhcnuggets_class_2 { -// publishDir "${params.outdir}/class_2_bindings" - -// input: -// set val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) //from predicted_mhcnuggets_peptides.join(peptide_to_geneID, by:1) - -// output: -// set val("$Sample"), file('*.csv') // into postprocessed_peptides_mhcnuggets - -// when: -// params.predict_class_2 - -// script: -// """ -// postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv -// """ -// } - - -// /* -// * STEP 22 - Predict all possible neoepitopes from vcf -// */ -// process predict_possible_neoepitopes { -// publishDir "${params.outdir}/" - -// label 'process_web' - -// input: -// set val(id), val(Sample), val(alleles), file(vcf_file) //from neoepitopes_class_1_alleles.join(input_vcf_neoepitope, by:[0,1], remainder:true) - -// output: -// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") into possible_neoepitopes -// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") into possible_neoepitopes_list - -// when: -// params.include_proteins_from_vcf & params.predict_class_1 - -// script: -// """ -// vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv -// """ -// } - - -// /* -// * STEP 22/2 - Predict all possible class 2 neoepitopes from vcf -// */ -// process predict_possible_class_2_neoepitopes { -// publishDir "${params.outdir}/" - -// label 'process_web' - -// input: -// set val(id), val(Sample), val(alleles_II), file(vcf_file) //from peptides_class_2_alleles_II.join(input_vcf_neoepitope_II, by:[0,1], remainder:true) +def nfcoreHeader() { + // Log colors ANSI codes + c_black = params.monochrome_logs ? '' : "\033[0;30m"; + c_blue = params.monochrome_logs ? '' : "\033[0;34m"; + c_cyan = params.monochrome_logs ? '' : "\033[0;36m"; + c_dim = params.monochrome_logs ? '' : "\033[2m"; + c_green = params.monochrome_logs ? '' : "\033[0;32m"; + c_purple = params.monochrome_logs ? '' : "\033[0;35m"; + c_reset = params.monochrome_logs ? '' : "\033[0m"; + c_white = params.monochrome_logs ? '' : "\033[0;37m"; + c_yellow = params.monochrome_logs ? '' : "\033[0;33m"; -// output: -// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") //into possible_neoepitopes_II -// set val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") //into possible_neoepitopes_list_II + return """ -${c_dim}--------------------------------------------------${c_reset}- + ${c_green},--.${c_black}/${c_green},-.${c_reset} + ${c_blue} ___ __ __ __ ___ ${c_green}/,-._.--~\'${c_reset} + ${c_blue} |\\ | |__ __ / ` / \\ |__) |__ ${c_yellow}} {${c_reset} + ${c_blue} | \\| | \\__, \\__/ | \\ |___ ${c_green}\\`-._,-`-,${c_reset} + ${c_green}`._,._,\'${c_reset} + ${c_purple} nf-core/mhcquant v${workflow.manifest.version}${c_reset} + -${c_dim}--------------------------------------------------${c_reset}- + """.stripIndent() +} -// when: -// params.include_proteins_from_vcf & !params.predict_class_1 & params.predict_class_2 +def checkHostname() { + def c_reset = params.monochrome_logs ? '' : "\033[0m" + def c_white = params.monochrome_logs ? '' : "\033[0;37m" + def c_red = params.monochrome_logs ? '' : "\033[1;91m" + def c_yellow_bold = params.monochrome_logs ? '' : "\033[1;93m" + if (params.hostnames) { + def hostname = "hostname".execute().text.trim() + params.hostnames.each { prof, hnames -> + hnames.each { hname -> + if (hostname.contains(hname) && !workflow.profile.contains(prof)) { + log.error "====================================================\n" + + " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + + " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + + " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + + "============================================================" + } + } + } + } +} -// script: -// """ -// vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv -// """ -// } +// Check file extension +def hasExtension(it, extension) { + it.toString().toLowerCase().endsWith(extension.toLowerCase()) +} +// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) +// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [:] ) // warning since it is not called yet +include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: [:] ) +include { GENERATE_DECOY_DB } from './modules/local/process/generate_decoy_database' addParams( options: [:] ) +include { RAW_FILE_CONVERSION } from './modules/local/process/raw_file_conversion' addParams( options: [:] ) +include { PEAK_PICKING } from './modules/local/process/peak_picking' addParams( options: [:] ) +include { DB_SEARCH_COMET } from './modules/local/process/db_search_comet' addParams( options: [:] ) +include { INDEX_PEPTIDES } from './modules/local/process/index_peptides' addParams( options: [:] ) +include { CALCULATE_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/calculate_fdr_for_id_alignment' addParams( options: [:] ) +include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) +include { ALIGN_IDS } from './modules/local/process/align_ids' addParams( options: [:] ) +include { ALIGN_MZML_FILES } from './modules/local/process/align_mzml_files' addParams( options: [:] ) +include { ALIGN_IDXML_FILES } from './modules/local/process/align_idxml_files' addParams( options: [:] ) +include { MERGE_ALIGNED_IDMXL_FILES } from './modules/local/process/merge_aligned_idxml_files' addParams( options: [:] ) +include { EXTRACT_PSM_FEATURES_FOR_PERCOLATOR } from './modules/local/process/extract_psm_features_for_percolator' addParams( options: [:] ) +include { RUN_PERCOLATOR } from './modules/local/process/run_percolator' addParams( options: [:] ) +include { FILTER_BY_Q_VALUE } from './modules/local/process/filter_by_q_value' addParams( options: [:] ) +include { EXPORT_MZTAB_PERC } from './modules/local/process/export_mztab_perc' addParams( options: [:] ) +include { EXPORT_MZTAB_PSM } from './modules/local/process/export_mztab_psm' addParams( options: [:] ) +include { PREDICT_PSMS } from './modules/local/process/predict_psms' addParams( options: [:] ) +include { FILTER_PSMS_BY_PREDICTIONS } from './modules/local/process/filter_psms_by_predictions' addParams( options: [:] ) +include { RUN_PERCOLATOR_ON_PREDICTED_SUBSET } from './modules/local/process/run_percolator_on_predicted_subset' addParams( options: [:] ) +include { FILTER_REFINED_Q_VALUE } from './modules/local/process/filter_refined_q_value' addParams( options: [:] ) +include { QUANTIFY_IDENTIFICATION_TARGETED } from './modules/local/process/quantify_identifications_targeted' addParams( options: [:] ) +include { LINK_EXTRACTED_FEATURES } from './modules/local/process/link_extracted_features' addParams( options: [:] ) +include { RESOLVE_CONFLICTS } from './modules/local/process/resolve_conflicts' addParams( options: [:] ) +include { EXPORT_TEXT } from './modules/local/process/export_text' addParams( options: [:] ) +include { EXPORT_MZTAB } from './modules/local/process/export_mztab' addParams( options: [:] ) +include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_possible_neoepitopes' addParams( options: [:] ) +include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from './modules/local/process/predict_possible_class_2_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_NEOEPITOPES } from './modules/local/process/resolve_found_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from './modules/local/process/resolve_found_class_2_neoepitopes' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { TRAIN_RETENTION_TIME_PREDICTOR } from './modules/local/process/train_retention_time_predictor' addParams( options: [:] ) +include { PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES } from './modules/local/process/predict_retention_times_of_found_peptides' addParams( options: [:] ) +include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_retention_times_of_possible_neoepitopes' addParams( options: [:] ) -// /* -// * STEP 23 - Resolve found neoepitopes -// */ -// process Resolve_found_neoepitopes { -// publishDir "${params.outdir}/" -// echo true +//////////////////////////////////////////////////// +/* -- RUN MAIN WORKFLOW -- */ +//////////////////////////////////////////////////// +workflow { -// input: -// set val(id), val(Sample), file(mztab), file(neoepitopes) //from features_mztab_neoepitopes.join(possible_neoepitopes, by:[0,1], remainder:true) + // TODO: reduce the number of modules (combine the same functions into one) + // ch_software_versions = Channel.empty() + // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) + // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) -// output: -// set val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") //into found_neoepitopes + // If specified translate variants to proteins and include in reference fasta + GENERATE_PROTEINS_FROM_VCF(input_fasta_vcf.combine(input_vcf, by:1)) + // Generate reversed decoy database + // GENERATE_DECOY_DB(input_fasta.mix(appended_fasta), params.skip_decoy_generation) // what is the better solution? + GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out)) + // Raw file conversion + RAW_FILE_CONVERSION(input_raws) + // Optional: Run Peak Picking as Preprocessing + PEAK_PICKING(input_mzmls_unpicked) + // Run comet database search + DB_SEARCH_COMET(RAW_FILE_CONVERSION.out.mix(input_mzmls.mix(PEAK_PICKING.out)).join(GENERATE_DECOY_DB.out.mix(input_fasta_1), by:1, remainder:true), a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) + // Index decoy and target hits + INDEX_PEPTIDES(DB_SEARCH_COMET.out.join(GENERATE_DECOY_DB.out.mix(input_fasta_2), by:1)) + // Calculate fdr for id based alignment + CALCULATE_FDR_FOR_ID_ALIGNMENT(INDEX_PEPTIDES.out) + // Filter fdr for id based alignment + FILTER_FDR_FOR_ID_ALIGNMENT(CALCULATE_FDR_FOR_ID_ALIGNMENT.out) + // Compute alignment rt transformation + ALIGN_IDS(FILTER_FDR_FOR_ID_ALIGNMENT.out) + + // Intermediate Step to join RT transformation files with mzml and idxml channels + if(!params.skip_quantification) { + input_mzmls + .mix(RAW_FILE_CONVERSION.out) + .mix(PEAK_PICKING.out) + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} + .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .set{joined_trafos_mzmls} -// when: -// params.include_proteins_from_vcf & params.predict_class_1 - -// script: -// """ -// resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 -// """ -// } - - -// /* -// * STEP 23/2 - Resolve found class 2 neoepitopes -// */ -// process Resolve_found_class_2_neoepitopes { -// publishDir "${params.outdir}/" -// echo true - -// input: -// set val(id), val(Sample), file(mztab), file(neoepitopes) //from features_mztab_neoepitopes_II.join(possible_neoepitopes_II, by:[0,1], remainder:true) - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") //into found_neoepitopes_II, mhcnuggets_neo_preprocessing, mhcnuggets_neo_postprocessing - -// when: -// params.include_proteins_from_vcf & params.predict_class_2 - -// script: -// """ -// resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 -// """ -// } - - -// /* -// * STEP 24 - Predict class 1 neoepitopes MHCFlurry -// */ -// process Predict_neoepitopes_mhcflurry_class_1 { -// publishDir "${params.outdir}/class_1_bindings" - -// input: -// set val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) from neoepitopes_class_1_alleles_prediction.join(found_neoepitopes, by:1) - -// output: -// set val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv") //into predicted_neoepitopes + INDEX_PEPTIDES.out + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} + .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .set{joined_trafos_ids} -// when: -// params.include_proteins_from_vcf & params.predict_class_1 - -// script: -// """ -// mhcflurry-downloads --quiet fetch models_class1 -// mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv -// """ -// } - - -// /* -// * STEP 25 - Preprocess resolved neoepitopes in a format that MHCNuggets understands -// */ -// process preprocess_neoepitopes_mhcnuggets_class_2 { - -// input: -// set val(id), val(Sample), file(neoepitopes) //from mhcnuggets_neo_preprocessing - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed") //into preprocessed_mhcnuggets_neoepitopes - -// when: -// params.include_proteins_from_vcf & params.predict_class_2 - -// script: -// """ -// preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed -// """ -// } - - -// /* -// * STEP 26 - Predict class 2 MHCNuggets -// */ -// process predict_neoepitopes_mhcnuggets_class_2 { - -// input: -// set val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) from preprocessed_mhcnuggets_neoepitopes.join(nepepitopes_class_2_alleles, by:1) - -// output: -// set val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2") //into predicted_neoepitopes_class_2 - -// when: -// params.include_proteins_from_vcf & params.predict_class_2 - -// script: -// """ -// mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 -// """ -// } - - -// /* -// * STEP 27 - Class 2 MHCNuggets Postprocessing -// */ -// process postprocess_neoepitopes_mhcnuggets_class_2 { -// publishDir "${params.outdir}/class_2_bindings" - -// input: -// set val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) //from mhcnuggets_neo_postprocessing.join(predicted_neoepitopes_class_2, by:1) - -// output: -// set val("$Sample"), file("*.csv") //into postprocessed_predicted_neoepitopes_class_2 - -// when: -// params.include_proteins_from_vcf & params.predict_class_2 - -// script: -// """ -// postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} -// """ -// } - - -// /* -// * STEP 28 - Train Retention Times Predictor -// */ -// process train_retention_time_predictor { - -// input: -// set val(id), val(Sample), file(id_files_for_rt_training) //from ids_for_rt_training.mix(ids_for_rt_training_subset) - -// output: -// set val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") //into (trained_rt_model, trained_rt_model_II) - -// when: -// params.predict_RT - -// script: -// """ -// RTModel -in ${id_files_for_rt_training} \\ -// -cv:skip_cv \\ -// -out ${Sample}_id_files_for_rt_training.txt \\ -// -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ -// -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt -// """ -// } - - -// /* -// * STEP 29 - Retention Times Predictor Found Peptides -// */ -// process predict_retention_times_of_found_peptides { -// publishDir "${params.outdir}/RT_prediction/" - -// input: -// set val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) //from ids_for_rt_prediction.mix(ids_for_rt_prediction_subset).join(trained_rt_model, by:[0,1]) - -// output: -// set val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") //into rt_predicted - -// when: -// params.predict_RT - -// script: -// """ -// RTPredict -in_id ${id_files_for_rt_prediction} \\ -// -svm_model ${trained_rt_model_file} \\ -// -in_oligo_params ${trained_rt_param_file} \\ -// -in_oligo_trainset ${trained_rt_set_file} \\ -// -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv -// """ -// } - - -// /* -// * STEP 29 - Retention Times Predictor possible Neoepitopes -// */ -// process predict_retention_times_of_possible_neoepitopes { -// publishDir "${params.outdir}/RT_prediction/" - -// input: -// set val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) //from possible_neoepitopes_list.mix(possible_neoepitopes_list_II).join(trained_rt_model_II, by:[0,1]) - -// output: -// set val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") //into rt_predicted_II - -// when: -// params.predict_RT + id_files_idx_original_II = Channel.empty() + } else { + joined_trafos_mzmls = Channel.empty() + joined_trafos_ids = Channel.empty() + id_files_idx_original_II = INDEX_PEPTIDES.out + } + // Align mzML files using trafoXMLs + ALIGN_MZML_FILES(joined_trafos_mzmls) + // Align unfiltered idXMLfiles using trafoXMLs + ALIGN_IDXML_FILES(joined_trafos_ids) + // Merge aligned idXMLfiles + MERGE_ALIGNED_IDMXL_FILES(ALIGN_IDXML_FILES.out.mix(id_files_idx_original_II).groupTuple(by: 1)) + // Extract PSM features for Percolator + EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out) + // Run Percolator + RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, fdr_level) + // Filter by percolator q-value + FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset + + // TODO: Make a subworkflow + // START: + // Option: Refine_fdr_on_predicted_subset: export filtered percolator results as mztab + EXPORT_MZTAB_PERC(FILTER_BY_Q_VALUE.out) + // Option: Refine_fdr_on_predicted_subset: export psm results as mztab + EXPORT_MZTAB_PSM(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out) + // Option: Refine_fdr_on_predicted_subset: predict psm results using mhcflurry to shrink search space + PREDICT_PSMS(EXPORT_MZTAB_PERC.out.join(EXPORT_MZTAB_PSM.out, by:[0,1]).combine(peptides_class_1_alleles, by:1) ) + // Option: Refine_fdr_on_predicted_subset: filter psm results by shrinked search space + FILTER_PSMS_BY_PREDICTIONS(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, PREDICT_PSMS.out) + // Option: Refine_fdr_on_predicted_subset: recompute percolator fdr on shrinked search space + RUN_PERCOLATOR_ON_PREDICTED_SUBSET(FILTER_PSMS_BY_PREDICTIONS.out, fdr_level) + // Option: Refine_fdr_on_predicted_subset: filter results by refined fdr + FILTER_REFINED_Q_VALUE(RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out) + + FILTER_FDR_FOR_ID_ALIGNMENT.out + .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} + .join(ALIGN_MZML_FILES.out, by: [0,1,2]) + .combine(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out), by:1) + .set{joined_mzmls_ids_quant} + // END + + // Quantify identifications using targeted feature extraction + QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) + // Link extracted features + LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.groupTuple(by:1)) + // Resolve conflicting ids matching to the same feature + RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out) + // Export all information as text to csv + EXPORT_TEXT(RESOLVE_CONFLICTS.out) + // Export all information as mzTab + EXPORT_MZTAB(RESOLVE_CONFLICTS.out) + + // TODO: Make a subworkflow + // START: + // If specified predict peptides using MHCFlurry + PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.combine(peptides_class_1_alleles, by:1)) + // Preprocess found peptides for MHCNuggets prediction class 2 + PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out) + // Predict found peptides using MHCNuggets class 2 + PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) + // Postprocess predicted MHCNuggets peptides class 2 + POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) + + // Predict all possible neoepitopes from vcf + PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Predict all possible class 2 neoepitopes from vcf + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Resolve found neoepitopes + RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Resolve found class 2 neoepitopes + RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Predict class 1 neoepitopes MHCFlurry + PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out, by:1)) + // Preprocess resolved neoepitopes in a format that MHCNuggets understands + PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out) + // Predict class 2 MHCNuggets + PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.join(peptides_class_2_alleles, by:1)) + // Class 2 MHCNuggets Postprocessing + POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out, by:1)) + + // Train Retention Times Predictor + TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out)) + // Retention Times Predictor Found Peptides + PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) + // Retention Times Predictor possible Neoepitopes + PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) + // END +} -// script: -// """ -// RTPredict -in_text ${txt_file_for_rt_prediction} \\ -// -svm_model ${trained_rt_model_file_II} \\ -// -in_oligo_params ${trained_rt_param_file_II} \\ -// -in_oligo_trainset ${trained_rt_set_file_II} \\ -// -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv -// """ -// } +//////////////////////////////////////////////////// +/* -- COMPLETION EMAIL -- */ +//////////////////////////////////////////////////// +workflow.onComplete { + Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report, fail_percent_mapped) + Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) +} /* * Completion e-mail notification @@ -1572,67 +686,6 @@ Channel.from(summary.collect{ [it.key, it.value] }) // } - -def nfcoreHeader() { - // Log colors ANSI codes - c_black = params.monochrome_logs ? '' : "\033[0;30m"; - c_blue = params.monochrome_logs ? '' : "\033[0;34m"; - c_cyan = params.monochrome_logs ? '' : "\033[0;36m"; - c_dim = params.monochrome_logs ? '' : "\033[2m"; - c_green = params.monochrome_logs ? '' : "\033[0;32m"; - c_purple = params.monochrome_logs ? '' : "\033[0;35m"; - c_reset = params.monochrome_logs ? '' : "\033[0m"; - c_white = params.monochrome_logs ? '' : "\033[0;37m"; - c_yellow = params.monochrome_logs ? '' : "\033[0;33m"; - - return """ -${c_dim}--------------------------------------------------${c_reset}- - ${c_green},--.${c_black}/${c_green},-.${c_reset} - ${c_blue} ___ __ __ __ ___ ${c_green}/,-._.--~\'${c_reset} - ${c_blue} |\\ | |__ __ / ` / \\ |__) |__ ${c_yellow}} {${c_reset} - ${c_blue} | \\| | \\__, \\__/ | \\ |___ ${c_green}\\`-._,-`-,${c_reset} - ${c_green}`._,._,\'${c_reset} - ${c_purple} nf-core/mhcquant v${workflow.manifest.version}${c_reset} - -${c_dim}--------------------------------------------------${c_reset}- - """.stripIndent() -} - -def checkHostname() { - def c_reset = params.monochrome_logs ? '' : "\033[0m" - def c_white = params.monochrome_logs ? '' : "\033[0;37m" - def c_red = params.monochrome_logs ? '' : "\033[1;91m" - def c_yellow_bold = params.monochrome_logs ? '' : "\033[1;93m" - if (params.hostnames) { - def hostname = "hostname".execute().text.trim() - params.hostnames.each { prof, hnames -> - hnames.each { hname -> - if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.error "====================================================\n" + - " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + - " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + - " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + - "============================================================" - } - } - } - } -} - -// Check file extension -def hasExtension(it, extension) { - it.toString().toLowerCase().endsWith(extension.toLowerCase()) -} - - -include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) - - //////////////////////////////////////////////////// -/* -- RUN MAIN WORKFLOW -- */ -//////////////////////////////////////////////////// -workflow { - // ch_software_versions = Channel.empty() - // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) - // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) - - -} \ No newline at end of file +/* -- THE END -- */ +//////////////////////////////////////////////////// \ No newline at end of file diff --git a/modules/local/process/align_ids.nf b/modules/local/process/align_ids.nf new file mode 100644 index 00000000..9562d682 --- /dev/null +++ b/modules/local/process/align_ids.nf @@ -0,0 +1,26 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process ALIGN_IDS { + + input: + tuple val(id), val(Sample), val(Condition), file(id_names) + + output: + tuple val("$Sample"), file("*.trafoXML") + + when: + !params.skip_quantification + + script: + def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') + + """ + MapAlignerIdentification -in $id_names \\ + -trafo_out $out_names \\ + -model:type linear \\ + -algorithm:max_rt_shift ${params.max_rt_alignment_shift} + """ +} \ No newline at end of file diff --git a/modules/local/process/align_idxml_files.nf b/modules/local/process/align_idxml_files.nf new file mode 100644 index 00000000..a08e3733 --- /dev/null +++ b/modules/local/process/align_idxml_files.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process ALIGN_IDXML_FILES { + + input: + tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") + + when: + !params.skip_quantification + + script: + """ + MapRTTransformer -in ${idxml_file_align} \\ + -trafo_in ${idxml_file_trafo} \\ + -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ + -threads ${task.cpus} + """ +} \ No newline at end of file diff --git a/modules/local/process/align_mzml_files.nf b/modules/local/process/align_mzml_files.nf new file mode 100644 index 00000000..56b63393 --- /dev/null +++ b/modules/local/process/align_mzml_files.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process ALIGN_MZML_FILES { + + input: + tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") + + when: + !params.skip_quantification + + script: + """ + MapRTTransformer -in ${mzml_file_align} \\ + -trafo_in ${id_file_trafo} \\ + -out ${Sample}_${Condition}_${id}_aligned.mzML \\ + -threads ${task.cpus} + """ +} \ No newline at end of file diff --git a/modules/local/process/calculate_fdr_for_id_alignment.nf b/modules/local/process/calculate_fdr_for_id_alignment.nf new file mode 100644 index 00000000..1b69415f --- /dev/null +++ b/modules/local/process/calculate_fdr_for_id_alignment.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process CALCULATE_FDR_FOR_ID_ALIGNMENT { + input: + tuple val(id), val(Sample), val(Condition), file(id_file_idx) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") + + when: + !params.skip_quantification + + script: + """ + FalseDiscoveryRate -in ${id_file_idx} \\ + -protein 'false' \\ + -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ + -threads ${task.cpus} + """ +} \ No newline at end of file diff --git a/modules/local/process/db_search_comet.nf b/modules/local/process/db_search_comet.nf new file mode 100644 index 00000000..eae4abe2 --- /dev/null +++ b/modules/local/process/db_search_comet.nf @@ -0,0 +1,51 @@ +// Import generic module functions +include { saveFiles } from './functions' + +params.options = [:] + +// TODO: Check if the params need to be handed down to the process too + +process DB_SEARCH_COMET { + tag "${Sample}" + label 'process_medium_long' + + input: + tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) + val a_ions + val c_ions + val x_ions + val z_ions + val NL_ions + val rm_precursor + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") + + script: + """ + CometAdapter -in ${mzml_file} \\ + -out ${Sample}_${Condition}_${id}.idXML \\ + -threads ${task.cpus} \\ + -database ${fasta_decoy} \\ + -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ + -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ + -fragment_bin_offset ${params.fragment_bin_offset} \\ + -num_hits ${params.num_hits} \\ + -digest_mass_range ${params.digest_mass_range} \\ + -max_variable_mods_in_peptide ${params.number_mods} \\ + -allowed_missed_cleavages 0 \\ + -precursor_charge ${params.prec_charge} \\ + -activation_method ${params.activation_method} \\ + -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ + -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ + -enzyme '${params.enzyme}' \\ + -spectrum_batch_size ${params.spectrum_batch_size} \\ + $a_ions \\ + $c_ions \\ + $x_ions \\ + $z_ions \\ + $NL_ions \\ + $rm_precursor \\ + """ +// +} \ No newline at end of file diff --git a/modules/local/process/export_mztab.nf b/modules/local/process/export_mztab.nf new file mode 100644 index 00000000..630c711a --- /dev/null +++ b/modules/local/process/export_mztab.nf @@ -0,0 +1,22 @@ + +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process EXPORT_MZTAB { + publishDir "${params.outdir}/" + + input: + tuple val(Sample), file(feature_file_2) + + output: + tuple val("id"), val("$Sample"), file("${Sample}.mzTab") + + script: + """ + MzTabExporter -in ${feature_file_2} \\ + -out ${Sample}.mzTab \\ + -threads ${task.cpus} + """ +} diff --git a/modules/local/process/export_mztab_perc.nf b/modules/local/process/export_mztab_perc.nf new file mode 100644 index 00000000..c4cf7f49 --- /dev/null +++ b/modules/local/process/export_mztab_perc.nf @@ -0,0 +1,25 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process EXPORT_MZTAB_PERC { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), file(percolator_mztab) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") + + when: + params.refine_fdr_on_predicted_subset + + script: + """ + MzTabExporter -in ${percolator_mztab} \\ + -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ + -threads ${task.cpus} + """ +// +} \ No newline at end of file diff --git a/modules/local/process/export_mztab_psm.nf b/modules/local/process/export_mztab_psm.nf new file mode 100644 index 00000000..87a9b509 --- /dev/null +++ b/modules/local/process/export_mztab_psm.nf @@ -0,0 +1,25 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process EXPORT_MZTAB_PSM { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), val(Condition), file(psm_mztab) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") + + when: + params.refine_fdr_on_predicted_subset + + script: + """ + MzTabExporter -in ${psm_mztab} \\ + -out ${Sample}_all_ids_merged.mzTab \\ + -threads ${task.cpus} + """ + +} \ No newline at end of file diff --git a/modules/local/process/export_text.nf b/modules/local/process/export_text.nf new file mode 100644 index 00000000..30d8afbe --- /dev/null +++ b/modules/local/process/export_text.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process EXPORT_TEXT { + publishDir "${params.outdir}/" + + input: + tuple val(Sample), file(consensus_resolved) + + output: + tuple val(Sample), file("${Sample}.csv") + + script: + """ + TextExporter -in ${consensus_resolved} \\ + -out ${Sample}.csv \\ + -threads ${task.cpus} \\ + -id:add_hit_metavalues 0 \\ + -id:add_metavalues 0 \\ + -id:peptides_only + """ +} \ No newline at end of file diff --git a/modules/local/process/extract_psm_features_for_percolator.nf b/modules/local/process/extract_psm_features_for_percolator.nf new file mode 100644 index 00000000..9ea4aefb --- /dev/null +++ b/modules/local/process/extract_psm_features_for_percolator.nf @@ -0,0 +1,22 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process EXTRACT_PSM_FEATURES_FOR_PERCOLATOR { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), val(Condition), file(id_file_merged) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") + + script: + """ + PSMFeatureExtractor -in ${id_file_merged} \\ + -out ${Sample}_all_ids_merged_psm.idXML \\ + -threads ${task.cpus} + """ + +} \ No newline at end of file diff --git a/modules/local/process/filter_by_q_value.nf b/modules/local/process/filter_by_q_value.nf new file mode 100644 index 00000000..5b51875b --- /dev/null +++ b/modules/local/process/filter_by_q_value.nf @@ -0,0 +1,28 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process FILTER_BY_Q_VALUE { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), val(Condition), file(id_file_perc) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") + + // when: + // !params.refine_fdr_on_predicted_subset + + script: + """ + IDFilter -in ${id_file_perc} \\ + -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ + -threads ${task.cpus} \\ + -score:pep ${params.fdr_threshold} \\ + -remove_decoys \\ + -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ + -delete_unreferenced_peptide_hits + """ +} \ No newline at end of file diff --git a/modules/local/process/filter_fdr_for_id_alignment.nf b/modules/local/process/filter_fdr_for_id_alignment.nf new file mode 100644 index 00000000..6e723b0c --- /dev/null +++ b/modules/local/process/filter_fdr_for_id_alignment.nf @@ -0,0 +1,28 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process FILTER_FDR_FOR_ID_ALIGNMENT { + + input: + tuple val(id), val(Sample), val(Condition), file(id_file_idx_fdr) + + output: + tuple val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") + + when: + !params.skip_quantification + + script: + """ + IDFilter -in ${id_file_idx_fdr} \\ + -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ + -threads ${task.cpus} \\ + -score:pep ${params.fdr_threshold} \\ + -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ + -remove_decoys \\ + -delete_unreferenced_peptide_hits + """ +// +} \ No newline at end of file diff --git a/modules/local/process/filter_psms_by_predictions.nf b/modules/local/process/filter_psms_by_predictions.nf new file mode 100644 index 00000000..eab49a4a --- /dev/null +++ b/modules/local/process/filter_psms_by_predictions.nf @@ -0,0 +1,27 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process FILTER_PSMS_BY_PREDICTIONS { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), val(Condition), file(id_file_psm_filtered) + tuple val(id), val(Sample), file(peptide_filter_file) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") + + when: + params.refine_fdr_on_predicted_subset + + script: + """ + IDFilter -in ${id_file_psm_filtered} \\ + -out ${Sample}_pred_filtered.idXML \\ + -whitelist:ignore_modifications \\ + -whitelist:peptides ${peptide_filter_file}\\ + -threads ${task.cpus} \\ + """ +} \ No newline at end of file diff --git a/modules/local/process/filter_refined_q_value.nf b/modules/local/process/filter_refined_q_value.nf new file mode 100644 index 00000000..007efb20 --- /dev/null +++ b/modules/local/process/filter_refined_q_value.nf @@ -0,0 +1,29 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process FILTER_REFINED_Q_VALUE { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), file(id_file_perc_pred) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML") + + when: + params.refine_fdr_on_predicted_subset + + script: + """ + IDFilter -in ${id_file_perc_pred} \\ + -out ${Sample}_perc_subset_filtered.idXML \\ + -threads ${task.cpus} \\ + -score:pep ${params.fdr_threshold} \\ + -remove_decoys \\ + -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ + -delete_unreferenced_peptide_hits + """ + +} \ No newline at end of file diff --git a/modules/local/process/generate_decoy_database.nf b/modules/local/process/generate_decoy_database.nf new file mode 100644 index 00000000..c236099d --- /dev/null +++ b/modules/local/process/generate_decoy_database.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { saveFiles } from './functions' + +params.options = [:] + +process GENERATE_DECOY_DB { + input: + tuple val(id), val(Sample), file(fastafile) + + output: + tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") + + when: + !params.skip_decoy_generation + + script: + + """ + DecoyDatabase -in ${fastafile} \\ + -out ${fastafile.baseName}_decoy.fasta \\ + -decoy_string DECOY_ \\ + -decoy_string_position prefix + """ +} \ No newline at end of file diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf new file mode 100644 index 00000000..5da337de --- /dev/null +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process GENERATE_PROTEINS_FROM_VCF { + publishDir "${params.outdir}/" + + label 'process_web' + + input: + tuple val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") + + when: + params.include_proteins_from_vcf + + script: + """ + variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} + """ +} \ No newline at end of file diff --git a/modules/local/process/index_peptides.nf b/modules/local/process/index_peptides.nf new file mode 100644 index 00000000..9d8a035e --- /dev/null +++ b/modules/local/process/index_peptides.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process INDEX_PEPTIDES { + + input: + tuple val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") + + script: + """ + PeptideIndexer -in ${id_file} \\ + -out ${Sample}_${Condition}_${id}_idx.idXML \\ + -threads ${task.cpus} \\ + -fasta ${fasta_decoy} \\ + -decoy_string DECOY \\ + -enzyme:specificity none + """ +} + diff --git a/modules/local/process/link_extracted_features.nf b/modules/local/process/link_extracted_features.nf new file mode 100644 index 00000000..06699fd7 --- /dev/null +++ b/modules/local/process/link_extracted_features.nf @@ -0,0 +1,25 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process LINK_EXTRACTED_FEATURES { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), val(Condition), file(features) + + output: + tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML") + + when: + !params.skip_quantification + + script: + """ + FeatureLinkerUnlabeledKD -in ${features} \\ + -out '${Sample}_all_features_merged.consensusXML' \\ + -threads ${task.cpus} + """ + +} \ No newline at end of file diff --git a/modules/local/process/merge_aligned_idxml_files.nf b/modules/local/process/merge_aligned_idxml_files.nf new file mode 100644 index 00000000..cd629153 --- /dev/null +++ b/modules/local/process/merge_aligned_idxml_files.nf @@ -0,0 +1,22 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process MERGE_ALIGNED_IDMXL_FILES { + + input: + tuple val(id), val(Sample), val(Condition), file(ids_aligned) + + output: + tuple val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") + + script: + """ + IDMerger -in $ids_aligned \\ + -out ${Sample}_all_ids_merged.idXML \\ + -threads ${task.cpus} \\ + -annotate_file_origin \\ + -merge_proteins_add_PSMs + """ +} \ No newline at end of file diff --git a/modules/local/process/peak_picking.nf b/modules/local/process/peak_picking.nf new file mode 100644 index 00000000..991b2ac7 --- /dev/null +++ b/modules/local/process/peak_picking.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { saveFiles } from './functions' + +params.options = [:] + +process PEAK_PICKING { + + input: + tuple val(id), val(Sample), val(Condition), file(mzml_unpicked) //from input_mzmls_unpicked + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") //into (input_mzmls_picked, input_mzmls_align_picked) + + when: + params.run_centroidisation + + script: + """ + PeakPickerHiRes -in ${mzml_unpicked} \\ + -out ${mzml_unpicked.baseName}.mzML \\ + -algorithm:ms_levels ${params.pick_ms_levels} + """ +} \ No newline at end of file diff --git a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf new file mode 100644 index 00000000..01a54da9 --- /dev/null +++ b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -0,0 +1,22 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + publishDir "${params.outdir}/class_2_bindings" + + input: + tuple val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) + + output: + tuple val("$Sample"), file("*.csv") + + when: + params.include_proteins_from_vcf & params.predict_class_2 + + script: + """ + postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} + """ +} \ No newline at end of file diff --git a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf new file mode 100644 index 00000000..6bb337dc --- /dev/null +++ b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf @@ -0,0 +1,22 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { + publishDir "${params.outdir}/class_2_bindings" + + input: + tuple val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) + + output: + tuple val("$Sample"), file('*.csv') + + when: + params.predict_class_2 + + script: + """ + postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv + """ +} diff --git a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf new file mode 100644 index 00000000..c22d182c --- /dev/null +++ b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { + publishDir "${params.outdir}/class_1_bindings" + + input: + tuple val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) + + output: + tuple val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv") + + when: + params.include_proteins_from_vcf & params.predict_class_1 + + script: + """ + mhcflurry-downloads --quiet fetch models_class1 + mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf new file mode 100644 index 00000000..459e6a50 --- /dev/null +++ b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf @@ -0,0 +1,21 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + + input: + tuple val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) + + output: + tuple val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2") + + when: + params.include_proteins_from_vcf & params.predict_class_2 + + script: + """ + mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/process/predict_peptides_mhcflurry_class_1.nf new file mode 100644 index 00000000..26b213d9 --- /dev/null +++ b/modules/local/process/predict_peptides_mhcflurry_class_1.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { + publishDir "${params.outdir}/class_1_bindings" + + input: + tuple val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) + + output: + tuple val("$Sample"), file("*predicted_peptides_class_1.csv") + + when: + params.predict_class_1 + + script: + """ + mhcflurry-downloads --quiet fetch models_class1 + mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf new file mode 100644 index 00000000..dc106785 --- /dev/null +++ b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf @@ -0,0 +1,21 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { + + input: + tuple val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) + + output: + tuple val("$id"), val("$Sample"), file("*_predicted_peptides_class_2") + + when: + params.predict_class_2 + + script: + """ + mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/process/predict_possible_class_2_neoepitopes.nf new file mode 100644 index 00000000..d693d24f --- /dev/null +++ b/modules/local/process/predict_possible_class_2_neoepitopes.nf @@ -0,0 +1,25 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { + publishDir "${params.outdir}/" + + label 'process_web' + + input: + tuple val(id), val(Sample), val(alleles_II), file(vcf_file) + + output: + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") + + when: + params.include_proteins_from_vcf & !params.predict_class_1 & params.predict_class_2 + + script: + """ + vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/process/predict_possible_neoepitopes.nf new file mode 100644 index 00000000..f907b7b7 --- /dev/null +++ b/modules/local/process/predict_possible_neoepitopes.nf @@ -0,0 +1,25 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_POSSIBLE_NEOEPITOPES { + publishDir "${params.outdir}/" + + label 'process_web' + + input: + tuple val(id), val(Sample), val(alleles), file(vcf_file) + + output: + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") + + when: + params.include_proteins_from_vcf & params.predict_class_1 + + script: + """ + vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_psms.nf b/modules/local/process/predict_psms.nf new file mode 100644 index 00000000..da50609b --- /dev/null +++ b/modules/local/process/predict_psms.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_PSMS { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML") + + when: + params.refine_fdr_on_predicted_subset + + script: + """ + mhcflurry-downloads --quiet fetch models_class1 + mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML + """ +} diff --git a/modules/local/process/predict_retention_times_of_found_peptides.nf b/modules/local/process/predict_retention_times_of_found_peptides.nf new file mode 100644 index 00000000..35fe14d2 --- /dev/null +++ b/modules/local/process/predict_retention_times_of_found_peptides.nf @@ -0,0 +1,26 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES { + publishDir "${params.outdir}/RT_prediction/" + + input: + tuple val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) + + output: + tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") + + when: + params.predict_RT + + script: + """ + RTPredict -in_id ${id_files_for_rt_prediction} \\ + -svm_model ${trained_rt_model_file} \\ + -in_oligo_params ${trained_rt_param_file} \\ + -in_oligo_trainset ${trained_rt_set_file} \\ + -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv + """ +} \ No newline at end of file diff --git a/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf b/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf new file mode 100644 index 00000000..7fc8b4ec --- /dev/null +++ b/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf @@ -0,0 +1,26 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES { + publishDir "${params.outdir}/RT_prediction/" + + input: + tuple val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) + + output: + tuple val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") + + when: + params.predict_RT + + script: + """ + RTPredict -in_text ${txt_file_for_rt_prediction} \\ + -svm_model ${trained_rt_model_file_II} \\ + -in_oligo_params ${trained_rt_param_file_II} \\ + -in_oligo_trainset ${trained_rt_set_file_II} \\ + -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv + """ +} \ No newline at end of file diff --git a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf new file mode 100644 index 00000000..e4b112e5 --- /dev/null +++ b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -0,0 +1,21 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + + input: + tuple val(id), val(Sample), file(neoepitopes) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed") + + when: + params.include_proteins_from_vcf & params.predict_class_2 + + script: + """ + preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed + """ +} diff --git a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf new file mode 100644 index 00000000..3bafa965 --- /dev/null +++ b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf @@ -0,0 +1,26 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { + + input: + tuple val(id), val(Sample), file(mztab_file) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides") + tuple val("$id"), val("$Sample"), file('peptide_to_geneID') + + // emit: + // preprocessed_mhcnuggets_peptides + // peptide_to_geneID +// + when: + params.predict_class_2 + + script: + """ + preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides + """ +} diff --git a/modules/local/process/quantify_identifications_targeted.nf b/modules/local/process/quantify_identifications_targeted.nf new file mode 100644 index 00000000..87a6ca96 --- /dev/null +++ b/modules/local/process/quantify_identifications_targeted.nf @@ -0,0 +1,37 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process QUANTIFY_IDENTIFICATION_TARGETED { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") + + when: + !params.skip_quantification + + script: + if (!params.quantification_fdr){ + + """ + FeatureFinderIdentification -in ${mzml_quant} \\ + -id ${id_file_quant} \\ + -out ${Sample}_${id}.featureXML \\ + -threads ${task.cpus} + """ + } else { + """ + FeatureFinderIdentification -in ${mzml_quant} \\ + -id ${id_file_quant_int} \\ + -id_ext ${id_file_quant} \\ + -svm:min_prob ${params.quantification_min_prob} \\ + -out ${Sample}_${id}.featureXML \\ + -threads ${task.cpus} + """ + } +} \ No newline at end of file diff --git a/modules/local/process/raw_file_conversion.nf b/modules/local/process/raw_file_conversion.nf new file mode 100644 index 00000000..8ddab61b --- /dev/null +++ b/modules/local/process/raw_file_conversion.nf @@ -0,0 +1,17 @@ +// Import generic module functions +include { saveFiles } from './functions' + +params.options = [:] + +process RAW_FILE_CONVERSION { + input: + tuple val(id), val(Sample), val(Condition), file(rawfile) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML") + + script: + """ + ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML + """ +} \ No newline at end of file diff --git a/modules/local/process/resolve_conflicts.nf b/modules/local/process/resolve_conflicts.nf new file mode 100644 index 00000000..31be8d47 --- /dev/null +++ b/modules/local/process/resolve_conflicts.nf @@ -0,0 +1,24 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process RESOLVE_CONFLICTS { + + input: + tuple val(Sample), file(consensus) + + output: + tuple val(Sample), file("${Sample}_resolved.consensusXML") + + when: + !params.skip_quantification + + script: + """ + IDConflictResolver -in ${consensus} \\ + -out ${Sample}_resolved.consensusXML \\ + -threads ${task.cpus} + """ + +} \ No newline at end of file diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/process/resolve_found_class_2_neoepitopes.nf new file mode 100644 index 00000000..3c50e976 --- /dev/null +++ b/modules/local/process/resolve_found_class_2_neoepitopes.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { + publishDir "${params.outdir}/" + echo true + + input: + tuple val(id), val(Sample), file(mztab), file(neoepitopes) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") + + when: + params.include_proteins_from_vcf & params.predict_class_2 + + script: + """ + resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 + """ +} \ No newline at end of file diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/process/resolve_found_neoepitopes.nf new file mode 100644 index 00000000..f8ffcb87 --- /dev/null +++ b/modules/local/process/resolve_found_neoepitopes.nf @@ -0,0 +1,23 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process RESOLVE_FOUND_NEOEPITOPES { + publishDir "${params.outdir}/" + echo true + + input: + tuple val(id), val(Sample), file(mztab), file(neoepitopes) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") + + when: + params.include_proteins_from_vcf & params.predict_class_1 + + script: + """ + resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 + """ +} \ No newline at end of file diff --git a/modules/local/process/run_percolator.nf b/modules/local/process/run_percolator.nf new file mode 100644 index 00000000..7ba79b5c --- /dev/null +++ b/modules/local/process/run_percolator.nf @@ -0,0 +1,56 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process RUN_PERCOLATOR { + publishDir "${params.outdir}/Intermediate_Results/" + + label 'process_medium' + + input: + tuple val(id), val(Sample), val(Condition), file(id_file_psm) + val fdr_level + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") + + if (params.klammer && params.description_correct_features == 0) { + log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') + log.warn('Klammer has been turned off!') + } + + script: + if (params.description_correct_features > 0 && params.klammer){ + + """ + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${id_file_psm} \\ + -out ${Sample}_all_ids_merged_psm_perc.idXML \\ + -seed 4711 \\ + -trainFDR 0.05 \\ + -testFDR 0.05 \\ + -enzyme no_enzyme \\ + $fdr_level \\ + -subset-max-train ${params.subset_max_train} \\ + -doc ${params.description_correct_features} \\ + -klammer + """ + } else { + """ + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${id_file_psm} \\ + -out ${Sample}_all_ids_merged_psm_perc.idXML \\ + -seed 4711 \\ + -trainFDR 0.05 \\ + -testFDR 0.05 \\ + -threads ${task.cpus} \\ + -enzyme no_enzyme \\ + $fdr_level \\ + -subset-max-train ${params.subset_max_train} \\ + -doc ${params.description_correct_features} \\ + """ + } + // + +} \ No newline at end of file diff --git a/modules/local/process/run_percolator_on_predicted_subset.nf b/modules/local/process/run_percolator_on_predicted_subset.nf new file mode 100644 index 00000000..d3ca0d39 --- /dev/null +++ b/modules/local/process/run_percolator_on_predicted_subset.nf @@ -0,0 +1,32 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { + publishDir "${params.outdir}/Intermediate_Results/" + + input: + tuple val(id), val(Sample), file(id_file_psm_subset) + val fdr_level + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") + + when: + params.refine_fdr_on_predicted_subset + + script: + """ + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${id_file_psm_subset} \\ + -out ${Sample}_perc_subset.idXML \\ + -seed 4711 \\ + -trainFDR 0.05 \\ + -testFDR 0.05 \\ + -enzyme no_enzyme \\ + -subset-max-train ${params.subset_max_train} \\ + -doc ${params.description_correct_features} \\ + $fdr_level + """ +} \ No newline at end of file diff --git a/modules/local/process/train_retention_time_predictor.nf b/modules/local/process/train_retention_time_predictor.nf new file mode 100644 index 00000000..939cec9c --- /dev/null +++ b/modules/local/process/train_retention_time_predictor.nf @@ -0,0 +1,25 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +params.options = [:] + +process TRAIN_RETENTION_TIME_PREDICTOR { + + input: + tuple val(id), val(Sample), file(id_files_for_rt_training) + + output: + tuple val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") + + when: + params.predict_RT + + script: + """ + RTModel -in ${id_files_for_rt_training} \\ + -cv:skip_cv \\ + -out ${Sample}_id_files_for_rt_training.txt \\ + -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ + -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt + """ +} \ No newline at end of file From 0dcbae2e505e407d4217d77b90a9edacfee387d5 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 9 Feb 2021 16:22:11 +0100 Subject: [PATCH 006/112] Include the containers --- main.nf | 256 +++++++++--------- modules/local/process/align_ids.nf | 35 ++- modules/local/process/align_idxml_files.nf | 29 +- modules/local/process/align_mzml_files.nf | 29 +- .../process/calculate_fdr_for_id_alignment.nf | 30 +- modules/local/process/db_search_comet.nf | 83 +++--- modules/local/process/export_mztab.nf | 17 +- modules/local/process/export_mztab_perc.nf | 19 +- modules/local/process/export_mztab_psm.nf | 19 +- modules/local/process/export_text.nf | 16 +- .../extract_psm_features_for_percolator.nf | 27 +- modules/local/process/filter_by_q_value.nf | 20 +- .../process/filter_fdr_for_id_alignment.nf | 36 ++- .../process/filter_psms_by_predictions.nf | 20 +- .../local/process/filter_refined_q_value.nf | 18 +- .../local/process/generate_decoy_database.nf | 36 ++- .../process/generate_proteins_from_vcf.nf | 20 +- .../local/process/get_software_versions.nf | 13 +- modules/local/process/index_peptides.nf | 27 +- .../local/process/link_extracted_features.nf | 19 +- .../process/merge_aligned_idxml_files.nf | 25 +- modules/local/process/peak_picking.nf | 27 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 2 + ...postprocess_peptides_mhcnuggets_class_2.nf | 1 + .../predict_neoepitopes_mhcflurry_class_1.nf | 1 + .../predict_neoepitopes_mhcnuggets_class_2.nf | 1 + .../predict_peptides_mhcflurry_class_1.nf | 1 + .../predict_peptides_mhcnuggets_class_2.nf | 1 + .../predict_possible_class_2_neoepitopes.nf | 1 + .../process/predict_possible_neoepitopes.nf | 1 + modules/local/process/predict_psms.nf | 1 + ...edict_retention_times_of_found_peptides.nf | 28 +- ...retention_times_of_possible_neoepitopes.nf | 28 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 1 + .../preprocess_peptides_mhcnuggets_class_2.nf | 1 + .../quantify_identifications_targeted.nf | 47 ++-- modules/local/process/raw_file_conversion.nf | 2 + modules/local/process/resolve_conflicts.nf | 26 +- .../resolve_found_class_2_neoepitopes.nf | 23 +- .../process/resolve_found_neoepitopes.nf | 23 +- modules/local/process/run_percolator.nf | 81 +++--- .../run_percolator_on_predicted_subset.nf | 24 +- .../process/train_retention_time_predictor.nf | 27 +- modules/local/subworkflow/input_check.nf | 12 +- .../refine_fdr_on_predicted_subset.nf | 48 ++++ nextflow.config | 3 +- 46 files changed, 776 insertions(+), 429 deletions(-) create mode 100644 modules/local/subworkflow/refine_fdr_on_predicted_subset.nf diff --git a/main.nf b/main.nf index 54289368..80aafa2a 100644 --- a/main.nf +++ b/main.nf @@ -397,8 +397,7 @@ def hasExtension(it, extension) { it.toString().toLowerCase().endsWith(extension.toLowerCase()) } -// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) -// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [:] ) // warning since it is not called yet +include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: [:] ) include { GENERATE_DECOY_DB } from './modules/local/process/generate_decoy_database' addParams( options: [:] ) include { RAW_FILE_CONVERSION } from './modules/local/process/raw_file_conversion' addParams( options: [:] ) @@ -414,12 +413,9 @@ include { MERGE_ALIGNED_IDMXL_FILES } from './modules/loca include { EXTRACT_PSM_FEATURES_FOR_PERCOLATOR } from './modules/local/process/extract_psm_features_for_percolator' addParams( options: [:] ) include { RUN_PERCOLATOR } from './modules/local/process/run_percolator' addParams( options: [:] ) include { FILTER_BY_Q_VALUE } from './modules/local/process/filter_by_q_value' addParams( options: [:] ) -include { EXPORT_MZTAB_PERC } from './modules/local/process/export_mztab_perc' addParams( options: [:] ) -include { EXPORT_MZTAB_PSM } from './modules/local/process/export_mztab_psm' addParams( options: [:] ) -include { PREDICT_PSMS } from './modules/local/process/predict_psms' addParams( options: [:] ) -include { FILTER_PSMS_BY_PREDICTIONS } from './modules/local/process/filter_psms_by_predictions' addParams( options: [:] ) -include { RUN_PERCOLATOR_ON_PREDICTED_SUBSET } from './modules/local/process/run_percolator_on_predicted_subset' addParams( options: [:] ) -include { FILTER_REFINED_Q_VALUE } from './modules/local/process/filter_refined_q_value' addParams( options: [:] ) + +include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( options: [:] ) + include { QUANTIFY_IDENTIFICATION_TARGETED } from './modules/local/process/quantify_identifications_targeted' addParams( options: [:] ) include { LINK_EXTRACTED_FEATURES } from './modules/local/process/link_extracted_features' addParams( options: [:] ) include { RESOLVE_CONFLICTS } from './modules/local/process/resolve_conflicts' addParams( options: [:] ) @@ -446,142 +442,138 @@ include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/loca //////////////////////////////////////////////////// workflow { + ////////////////////////////////////////////////////////////////////////////////////////////// // TODO: reduce the number of modules (combine the same functions into one) - // ch_software_versions = Channel.empty() + ////////////////////////////////////////////////////////////////////////////////////////////// + ch_software_versions = Channel.empty() // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) // If specified translate variants to proteins and include in reference fasta GENERATE_PROTEINS_FROM_VCF(input_fasta_vcf.combine(input_vcf, by:1)) // Generate reversed decoy database - // GENERATE_DECOY_DB(input_fasta.mix(appended_fasta), params.skip_decoy_generation) // what is the better solution? - GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out)) - // Raw file conversion - RAW_FILE_CONVERSION(input_raws) - // Optional: Run Peak Picking as Preprocessing - PEAK_PICKING(input_mzmls_unpicked) - // Run comet database search - DB_SEARCH_COMET(RAW_FILE_CONVERSION.out.mix(input_mzmls.mix(PEAK_PICKING.out)).join(GENERATE_DECOY_DB.out.mix(input_fasta_1), by:1, remainder:true), a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) - // Index decoy and target hits - INDEX_PEPTIDES(DB_SEARCH_COMET.out.join(GENERATE_DECOY_DB.out.mix(input_fasta_2), by:1)) - // Calculate fdr for id based alignment - CALCULATE_FDR_FOR_ID_ALIGNMENT(INDEX_PEPTIDES.out) - // Filter fdr for id based alignment - FILTER_FDR_FOR_ID_ALIGNMENT(CALCULATE_FDR_FOR_ID_ALIGNMENT.out) - // Compute alignment rt transformation - ALIGN_IDS(FILTER_FDR_FOR_ID_ALIGNMENT.out) - - // Intermediate Step to join RT transformation files with mzml and idxml channels - if(!params.skip_quantification) { - input_mzmls - .mix(RAW_FILE_CONVERSION.out) - .mix(PEAK_PICKING.out) - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - .set{joined_trafos_mzmls} - - INDEX_PEPTIDES.out - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - .set{joined_trafos_ids} - - id_files_idx_original_II = Channel.empty() - } else { - joined_trafos_mzmls = Channel.empty() - joined_trafos_ids = Channel.empty() - id_files_idx_original_II = INDEX_PEPTIDES.out - } - // Align mzML files using trafoXMLs - ALIGN_MZML_FILES(joined_trafos_mzmls) - // Align unfiltered idXMLfiles using trafoXMLs - ALIGN_IDXML_FILES(joined_trafos_ids) - // Merge aligned idXMLfiles - MERGE_ALIGNED_IDMXL_FILES(ALIGN_IDXML_FILES.out.mix(id_files_idx_original_II).groupTuple(by: 1)) - // Extract PSM features for Percolator - EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out) - // Run Percolator - RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, fdr_level) - // Filter by percolator q-value - FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset - - // TODO: Make a subworkflow - // START: - // Option: Refine_fdr_on_predicted_subset: export filtered percolator results as mztab - EXPORT_MZTAB_PERC(FILTER_BY_Q_VALUE.out) - // Option: Refine_fdr_on_predicted_subset: export psm results as mztab - EXPORT_MZTAB_PSM(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out) - // Option: Refine_fdr_on_predicted_subset: predict psm results using mhcflurry to shrink search space - PREDICT_PSMS(EXPORT_MZTAB_PERC.out.join(EXPORT_MZTAB_PSM.out, by:[0,1]).combine(peptides_class_1_alleles, by:1) ) - // Option: Refine_fdr_on_predicted_subset: filter psm results by shrinked search space - FILTER_PSMS_BY_PREDICTIONS(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, PREDICT_PSMS.out) - // Option: Refine_fdr_on_predicted_subset: recompute percolator fdr on shrinked search space - RUN_PERCOLATOR_ON_PREDICTED_SUBSET(FILTER_PSMS_BY_PREDICTIONS.out, fdr_level) - // Option: Refine_fdr_on_predicted_subset: filter results by refined fdr - FILTER_REFINED_Q_VALUE(RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out) - - FILTER_FDR_FOR_ID_ALIGNMENT.out - .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} - .join(ALIGN_MZML_FILES.out, by: [0,1,2]) - .combine(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out), by:1) - .set{joined_mzmls_ids_quant} - // END - - // Quantify identifications using targeted feature extraction - QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) - // Link extracted features - LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.groupTuple(by:1)) - // Resolve conflicting ids matching to the same feature - RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out) - // Export all information as text to csv - EXPORT_TEXT(RESOLVE_CONFLICTS.out) - // Export all information as mzTab - EXPORT_MZTAB(RESOLVE_CONFLICTS.out) - - // TODO: Make a subworkflow - // START: - // If specified predict peptides using MHCFlurry - PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.combine(peptides_class_1_alleles, by:1)) - // Preprocess found peptides for MHCNuggets prediction class 2 - PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out) - // Predict found peptides using MHCNuggets class 2 - PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) - // Postprocess predicted MHCNuggets peptides class 2 - POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) - - // Predict all possible neoepitopes from vcf - PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) - // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) - // Resolve found neoepitopes - RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Predict class 1 neoepitopes MHCFlurry - PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out, by:1)) - // Preprocess resolved neoepitopes in a format that MHCNuggets understands - PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out) - // Predict class 2 MHCNuggets - PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.join(peptides_class_2_alleles, by:1)) - // Class 2 MHCNuggets Postprocessing - POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out, by:1)) - - // Train Retention Times Predictor - TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out)) - // Retention Times Predictor Found Peptides - PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) - // Retention Times Predictor possible Neoepitopes - PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) - // END + //GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out)) + //// Raw file conversion + //RAW_FILE_CONVERSION(input_raws) + //// Optional: Run Peak Picking as Preprocessing + //PEAK_PICKING(input_mzmls_unpicked) + //// Run comet database search + //DB_SEARCH_COMET(RAW_FILE_CONVERSION.out.mix(input_mzmls.mix(PEAK_PICKING.out)).join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta_1), by:1, remainder:true), a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) + //// Index decoy and target hits + //INDEX_PEPTIDES(DB_SEARCH_COMET.out.join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta_2), by:1)) + //// Calculate fdr for id based alignment + //CALCULATE_FDR_FOR_ID_ALIGNMENT(INDEX_PEPTIDES.out) + //// Filter fdr for id based alignment + //FILTER_FDR_FOR_ID_ALIGNMENT(CALCULATE_FDR_FOR_ID_ALIGNMENT.out) + //// Compute alignment rt transformation + //ALIGN_IDS(FILTER_FDR_FOR_ID_ALIGNMENT.out) +// + //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out.version.ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out.version.ifEmpty(null)) +// + //// Intermediate Step to join RT transformation files with mzml and idxml channels + //if(!params.skip_quantification) { + // input_mzmls + // .mix(RAW_FILE_CONVERSION.out) + // .mix(PEAK_PICKING.out) + // .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} + // .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + // .set{joined_trafos_mzmls} + // + // INDEX_PEPTIDES.out + // .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} + // .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + // .set{joined_trafos_ids} + // + // id_files_idx_original = Channel.empty() + //} else { + // joined_trafos_mzmls = Channel.empty() + // joined_trafos_ids = Channel.empty() + // id_files_idx_original = INDEX_PEPTIDES.out + //} + //// Align mzML files using trafoXMLs + //ALIGN_MZML_FILES(joined_trafos_mzmls) + //// Align unfiltered idXMLfiles using trafoXMLs + //ALIGN_IDXML_FILES(joined_trafos_ids) +// + //// Merge aligned idXMLfiles + //MERGE_ALIGNED_IDMXL_FILES(ALIGN_IDXML_FILES.out.mix(id_files_idx_original).groupTuple(by: 1)) + //// Extract PSM features for Percolator + //EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out) + //// Run Percolator + //RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, fdr_level) + //// Filter by percolator q-value + //FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset + //// Refine_fdr_on_predicted_subset + //REFINE_FDR_ON_PREDICTED_SUBSET ( + // FILTER_BY_Q_VALUE.out, + // EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, + // peptides_class_1_alleles, + // fdr_level, + // FILTER_FDR_FOR_ID_ALIGNMENT.out, + // ALIGN_MZML_FILES.out + //) +// + //joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out.joined_mzmls_ids_quant +// + //// Quantify identifications using targeted feature extraction + //QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) + //// Link extracted features + //LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.groupTuple(by:1)) + //// Resolve conflicting ids matching to the same feature + //RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out) + //// Export all information as text to csv + //EXPORT_TEXT(RESOLVE_CONFLICTS.out) + //// Export all information as mzTab + //EXPORT_MZTAB(RESOLVE_CONFLICTS.out) + + ////////////////////////////////////////////////////////////////////////////////////////////// + + //// TODO: Make a subworkflow + // START: + //// If specified predict peptides using MHCFlurry + //PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope + //// Preprocess found peptides for MHCNuggets prediction class 2 + //PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out) // Note for replacement epytope + //// Predict found peptides using MHCNuggets class 2 + //PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope + //// Postprocess predicted MHCNuggets peptides class 2 + //POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) // Note for replacement epytope + + //// Predict all possible neoepitopes from vcf + //PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope + //// Predict all possible class 2 neoepitopes from vcf + //PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope + //// Resolve found neoepitopes + //RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + //// Resolve found class 2 neoepitopes + //RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + //// Predict class 1 neoepitopes MHCFlurry + //PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out, by:1)) // Note for replacement epytope + //// Preprocess resolved neoepitopes in a format that MHCNuggets understands + //PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out) // Note for replacement epytope + //// Predict class 2 MHCNuggets + //PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.join(peptides_class_2_alleles, by:1)) // Note for replacement epytope + //// Class 2 MHCNuggets Postprocessing + //POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out, by:1)) // Note for replacement epytope + + //// Train Retention Times Predictor + //TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out)) + //// Retention Times Predictor Found Peptides + //PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) + //// Retention Times Predictor possible Neoepitopes + //PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) + //// END } //////////////////////////////////////////////////// /* -- COMPLETION EMAIL -- */ //////////////////////////////////////////////////// -workflow.onComplete { - Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report, fail_percent_mapped) - Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) -} - +// workflow.onComplete { + // Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report, fail_percent_mapped) + // Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) +// } +// /* * Completion e-mail notification */ diff --git a/modules/local/process/align_ids.nf b/modules/local/process/align_ids.nf index 9562d682..276612b9 100644 --- a/modules/local/process/align_ids.nf +++ b/modules/local/process/align_ids.nf @@ -1,26 +1,37 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] process ALIGN_IDS { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(id_names) + tuple val(id), val(Sample), val(Condition), file(id_names) output: - tuple val("$Sample"), file("*.trafoXML") + tuple val("$Sample"), file("*.trafoXML") when: - !params.skip_quantification + !params.skip_quantification script: - def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') - - """ - MapAlignerIdentification -in $id_names \\ - -trafo_out $out_names \\ - -model:type linear \\ - -algorithm:max_rt_shift ${params.max_rt_alignment_shift} - """ + def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') + + """ + MapAlignerIdentification -in $id_names \\ + -trafo_out $out_names \\ + -model:type linear \\ + -algorithm:max_rt_shift ${params.max_rt_alignment_shift} + """ } \ No newline at end of file diff --git a/modules/local/process/align_idxml_files.nf b/modules/local/process/align_idxml_files.nf index a08e3733..6ed12d15 100644 --- a/modules/local/process/align_idxml_files.nf +++ b/modules/local/process/align_idxml_files.nf @@ -4,21 +4,32 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process ALIGN_IDXML_FILES { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) + tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") when: - !params.skip_quantification + !params.skip_quantification script: - """ - MapRTTransformer -in ${idxml_file_align} \\ - -trafo_in ${idxml_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ - -threads ${task.cpus} - """ + """ + MapRTTransformer -in ${idxml_file_align} \\ + -trafo_in ${idxml_file_trafo} \\ + -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ + -threads ${task.cpus} + """ } \ No newline at end of file diff --git a/modules/local/process/align_mzml_files.nf b/modules/local/process/align_mzml_files.nf index 56b63393..571bca95 100644 --- a/modules/local/process/align_mzml_files.nf +++ b/modules/local/process/align_mzml_files.nf @@ -4,21 +4,32 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process ALIGN_MZML_FILES { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) + tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") when: - !params.skip_quantification + !params.skip_quantification script: - """ - MapRTTransformer -in ${mzml_file_align} \\ - -trafo_in ${id_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_aligned.mzML \\ - -threads ${task.cpus} - """ + """ + MapRTTransformer -in ${mzml_file_align} \\ + -trafo_in ${id_file_trafo} \\ + -out ${Sample}_${Condition}_${id}_aligned.mzML \\ + -threads ${task.cpus} + """ } \ No newline at end of file diff --git a/modules/local/process/calculate_fdr_for_id_alignment.nf b/modules/local/process/calculate_fdr_for_id_alignment.nf index 1b69415f..e0786de9 100644 --- a/modules/local/process/calculate_fdr_for_id_alignment.nf +++ b/modules/local/process/calculate_fdr_for_id_alignment.nf @@ -4,20 +4,32 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process CALCULATE_FDR_FOR_ID_ALIGNMENT { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + input: - tuple val(id), val(Sample), val(Condition), file(id_file_idx) + tuple val(id), val(Sample), val(Condition), file(id_file_idx) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") when: - !params.skip_quantification + !params.skip_quantification script: - """ - FalseDiscoveryRate -in ${id_file_idx} \\ - -protein 'false' \\ - -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ - -threads ${task.cpus} - """ + """ + FalseDiscoveryRate -in ${id_file_idx} \\ + -protein 'false' \\ + -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ + -threads ${task.cpus} + """ } \ No newline at end of file diff --git a/modules/local/process/db_search_comet.nf b/modules/local/process/db_search_comet.nf index eae4abe2..8573bf6a 100644 --- a/modules/local/process/db_search_comet.nf +++ b/modules/local/process/db_search_comet.nf @@ -1,51 +1,60 @@ // Import generic module functions -include { saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +def options = initOptions(params.options) // TODO: Check if the params need to be handed down to the process too process DB_SEARCH_COMET { - tag "${Sample}" - label 'process_medium_long' + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) - val a_ions - val c_ions - val x_ions - val z_ions - val NL_ions - val rm_precursor + tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) + val a_ions + val c_ions + val x_ions + val z_ions + val NL_ions + val rm_precursor output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") script: - """ - CometAdapter -in ${mzml_file} \\ - -out ${Sample}_${Condition}_${id}.idXML \\ - -threads ${task.cpus} \\ - -database ${fasta_decoy} \\ - -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ - -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ - -fragment_bin_offset ${params.fragment_bin_offset} \\ - -num_hits ${params.num_hits} \\ - -digest_mass_range ${params.digest_mass_range} \\ - -max_variable_mods_in_peptide ${params.number_mods} \\ - -allowed_missed_cleavages 0 \\ - -precursor_charge ${params.prec_charge} \\ - -activation_method ${params.activation_method} \\ - -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ - -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ - -enzyme '${params.enzyme}' \\ - -spectrum_batch_size ${params.spectrum_batch_size} \\ - $a_ions \\ - $c_ions \\ - $x_ions \\ - $z_ions \\ - $NL_ions \\ - $rm_precursor \\ - """ -// + """ + CometAdapter -in ${mzml_file} \\ + -out ${Sample}_${Condition}_${id}.idXML \\ + -threads ${task.cpus} \\ + -database ${fasta_decoy} \\ + -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ + -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ + -fragment_bin_offset ${params.fragment_bin_offset} \\ + -num_hits ${params.num_hits} \\ + -digest_mass_range ${params.digest_mass_range} \\ + -max_variable_mods_in_peptide ${params.number_mods} \\ + -allowed_missed_cleavages 0 \\ + -precursor_charge ${params.prec_charge} \\ + -activation_method ${params.activation_method} \\ + -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ + -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ + -enzyme '${params.enzyme}' \\ + -spectrum_batch_size ${params.spectrum_batch_size} \\ + $a_ions \\ + $c_ions \\ + $x_ions \\ + $z_ions \\ + $NL_ions \\ + $rm_precursor \\ + """ } \ No newline at end of file diff --git a/modules/local/process/export_mztab.nf b/modules/local/process/export_mztab.nf index 630c711a..4616baa5 100644 --- a/modules/local/process/export_mztab.nf +++ b/modules/local/process/export_mztab.nf @@ -1,17 +1,26 @@ - // Import generic module functions include { initOptions; saveFiles } from './functions' params.options = [:] process EXPORT_MZTAB { - publishDir "${params.outdir}/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(Sample), file(feature_file_2) + tuple val(Sample), file(feature_file_2) output: - tuple val("id"), val("$Sample"), file("${Sample}.mzTab") + tuple val("id"), val("$Sample"), file("${Sample}.mzTab") script: """ diff --git a/modules/local/process/export_mztab_perc.nf b/modules/local/process/export_mztab_perc.nf index c4cf7f49..64cc65e4 100644 --- a/modules/local/process/export_mztab_perc.nf +++ b/modules/local/process/export_mztab_perc.nf @@ -4,16 +4,26 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process EXPORT_MZTAB_PERC { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), file(percolator_mztab) + tuple val(id), val(Sample), file(percolator_mztab) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") when: - params.refine_fdr_on_predicted_subset + params.refine_fdr_on_predicted_subset script: """ @@ -21,5 +31,4 @@ process EXPORT_MZTAB_PERC { -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ -threads ${task.cpus} """ -// } \ No newline at end of file diff --git a/modules/local/process/export_mztab_psm.nf b/modules/local/process/export_mztab_psm.nf index 87a9b509..4a9055fa 100644 --- a/modules/local/process/export_mztab_psm.nf +++ b/modules/local/process/export_mztab_psm.nf @@ -4,16 +4,26 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process EXPORT_MZTAB_PSM { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(psm_mztab) + tuple val(id), val(Sample), val(Condition), file(psm_mztab) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") when: - params.refine_fdr_on_predicted_subset + params.refine_fdr_on_predicted_subset script: """ @@ -21,5 +31,4 @@ process EXPORT_MZTAB_PSM { -out ${Sample}_all_ids_merged.mzTab \\ -threads ${task.cpus} """ - } \ No newline at end of file diff --git a/modules/local/process/export_text.nf b/modules/local/process/export_text.nf index 30d8afbe..5357b4a9 100644 --- a/modules/local/process/export_text.nf +++ b/modules/local/process/export_text.nf @@ -4,13 +4,23 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process EXPORT_TEXT { - publishDir "${params.outdir}/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(Sample), file(consensus_resolved) + tuple val(Sample), file(consensus_resolved) output: - tuple val(Sample), file("${Sample}.csv") + tuple val(Sample), file("${Sample}.csv") script: """ diff --git a/modules/local/process/extract_psm_features_for_percolator.nf b/modules/local/process/extract_psm_features_for_percolator.nf index 9ea4aefb..a739324d 100644 --- a/modules/local/process/extract_psm_features_for_percolator.nf +++ b/modules/local/process/extract_psm_features_for_percolator.nf @@ -4,19 +4,28 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process EXTRACT_PSM_FEATURES_FOR_PERCOLATOR { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(id_file_merged) + tuple val(id), val(Sample), val(Condition), file(id_file_merged) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") script: - """ - PSMFeatureExtractor -in ${id_file_merged} \\ - -out ${Sample}_all_ids_merged_psm.idXML \\ - -threads ${task.cpus} - """ - + """ + PSMFeatureExtractor -in ${id_file_merged} \\ + -out ${Sample}_all_ids_merged_psm.idXML \\ + -threads ${task.cpus} + """ } \ No newline at end of file diff --git a/modules/local/process/filter_by_q_value.nf b/modules/local/process/filter_by_q_value.nf index 5b51875b..8b908d33 100644 --- a/modules/local/process/filter_by_q_value.nf +++ b/modules/local/process/filter_by_q_value.nf @@ -4,16 +4,26 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process FILTER_BY_Q_VALUE { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(id_file_perc) + tuple val(id), val(Sample), val(Condition), file(id_file_perc) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") - // when: - // !params.refine_fdr_on_predicted_subset + //when: + //!params.refine_fdr_on_predicted_subset script: """ diff --git a/modules/local/process/filter_fdr_for_id_alignment.nf b/modules/local/process/filter_fdr_for_id_alignment.nf index 6e723b0c..99eec5a8 100644 --- a/modules/local/process/filter_fdr_for_id_alignment.nf +++ b/modules/local/process/filter_fdr_for_id_alignment.nf @@ -4,25 +4,35 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process FILTER_FDR_FOR_ID_ALIGNMENT { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(id_file_idx_fdr) + tuple val(id), val(Sample), val(Condition), file(id_file_idx_fdr) output: - tuple val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") + tuple val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") when: - !params.skip_quantification + !params.skip_quantification script: - """ - IDFilter -in ${id_file_idx_fdr} \\ - -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -remove_decoys \\ - -delete_unreferenced_peptide_hits - """ -// + """ + IDFilter -in ${id_file_idx_fdr} \\ + -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ + -threads ${task.cpus} \\ + -score:pep ${params.fdr_threshold} \\ + -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ + -remove_decoys \\ + -delete_unreferenced_peptide_hits + """ } \ No newline at end of file diff --git a/modules/local/process/filter_psms_by_predictions.nf b/modules/local/process/filter_psms_by_predictions.nf index eab49a4a..713740f6 100644 --- a/modules/local/process/filter_psms_by_predictions.nf +++ b/modules/local/process/filter_psms_by_predictions.nf @@ -4,17 +4,27 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process FILTER_PSMS_BY_PREDICTIONS { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(id_file_psm_filtered) - tuple val(id), val(Sample), file(peptide_filter_file) + tuple val(id), val(Sample), val(Condition), file(id_file_psm_filtered) + tuple val(id), val(Sample), file(peptide_filter_file) output: - tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") when: - params.refine_fdr_on_predicted_subset + params.refine_fdr_on_predicted_subset script: """ diff --git a/modules/local/process/filter_refined_q_value.nf b/modules/local/process/filter_refined_q_value.nf index 007efb20..2a1373bd 100644 --- a/modules/local/process/filter_refined_q_value.nf +++ b/modules/local/process/filter_refined_q_value.nf @@ -4,16 +4,26 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process FILTER_REFINED_Q_VALUE { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), file(id_file_perc_pred) + tuple val(id), val(Sample), file(id_file_perc_pred) output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML") when: - params.refine_fdr_on_predicted_subset + params.refine_fdr_on_predicted_subset script: """ diff --git a/modules/local/process/generate_decoy_database.nf b/modules/local/process/generate_decoy_database.nf index c236099d..de9c54a8 100644 --- a/modules/local/process/generate_decoy_database.nf +++ b/modules/local/process/generate_decoy_database.nf @@ -1,24 +1,38 @@ // Import generic module functions -include { saveFiles } from './functions' +include { saveFiles; getSoftwareName } from './functions' params.options = [:] process GENERATE_DECOY_DB { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + input: - tuple val(id), val(Sample), file(fastafile) + tuple val(id), val(Sample), file(fastafile) output: - tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") + tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") , emit: decoy + path "*.version.txt" , emit: version when: - !params.skip_decoy_generation - + !params.skip_decoy_generation + script: + """ + DecoyDatabase -in ${fastafile} \\ + -out ${fastafile.baseName}_decoy.fasta \\ + -decoy_string DECOY_ \\ + -decoy_string_position prefix - """ - DecoyDatabase -in ${fastafile} \\ - -out ${fastafile.baseName}_decoy.fasta \\ - -decoy_string DECOY_ \\ - -decoy_string_position prefix - """ + FileInfo --help &> openms.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf index 5da337de..e7f80fe6 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -3,22 +3,30 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add fred2 2.0.6 and python 2.7.15 + process GENERATE_PROTEINS_FROM_VCF { publishDir "${params.outdir}/" - - label 'process_web' + + conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + } else { + container "quay.io/biocontainers/fred2:2.0.7--py_0" + } input: - tuple val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) + tuple val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) output: - tuple val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") + tuple val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") when: - params.include_proteins_from_vcf + params.include_proteins_from_vcf script: """ - variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} + variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} """ } \ No newline at end of file diff --git a/modules/local/process/get_software_versions.nf b/modules/local/process/get_software_versions.nf index 06a3ff64..5167ee30 100644 --- a/modules/local/process/get_software_versions.nf +++ b/modules/local/process/get_software_versions.nf @@ -12,6 +12,7 @@ process GET_SOFTWARE_VERSIONS { saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', publish_id:'') } conda (params.enable_conda ? "conda-forge::python=3.8.3" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/python:3.8.3" } else { @@ -21,16 +22,16 @@ process GET_SOFTWARE_VERSIONS { cache false input: - path versions + path versions output: - path "software_versions.csv" , emit: csv - path 'software_versions_mqc.yaml', emit: yaml + path "software_versions.csv" , emit: csv + path 'software_versions_mqc.yaml', emit: yaml script: """ - echo $workflow.manifest.version > pipeline.version.txt - echo $workflow.nextflow.version > nextflow.version.txt - scrape_software_versions.py &> software_versions_mqc.yaml + echo $workflow.manifest.version > pipeline.version.txt + echo $workflow.nextflow.version > nextflow.version.txt + scrape_software_versions.py &> software_versions_mqc.yaml """ } diff --git a/modules/local/process/index_peptides.nf b/modules/local/process/index_peptides.nf index 9d8a035e..875a4e9d 100644 --- a/modules/local/process/index_peptides.nf +++ b/modules/local/process/index_peptides.nf @@ -4,21 +4,32 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process INDEX_PEPTIDES { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) + tuple val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") script: """ - PeptideIndexer -in ${id_file} \\ - -out ${Sample}_${Condition}_${id}_idx.idXML \\ - -threads ${task.cpus} \\ - -fasta ${fasta_decoy} \\ - -decoy_string DECOY \\ - -enzyme:specificity none + PeptideIndexer -in ${id_file} \\ + -out ${Sample}_${Condition}_${id}_idx.idXML \\ + -threads ${task.cpus} \\ + -fasta ${fasta_decoy} \\ + -decoy_string DECOY \\ + -enzyme:specificity none """ } diff --git a/modules/local/process/link_extracted_features.nf b/modules/local/process/link_extracted_features.nf index 06699fd7..e5a20807 100644 --- a/modules/local/process/link_extracted_features.nf +++ b/modules/local/process/link_extracted_features.nf @@ -4,16 +4,26 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process LINK_EXTRACTED_FEATURES { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(features) + tuple val(id), val(Sample), val(Condition), file(features) output: - tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML") + tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML") when: - !params.skip_quantification + !params.skip_quantification script: """ @@ -21,5 +31,4 @@ process LINK_EXTRACTED_FEATURES { -out '${Sample}_all_features_merged.consensusXML' \\ -threads ${task.cpus} """ - } \ No newline at end of file diff --git a/modules/local/process/merge_aligned_idxml_files.nf b/modules/local/process/merge_aligned_idxml_files.nf index cd629153..1e027015 100644 --- a/modules/local/process/merge_aligned_idxml_files.nf +++ b/modules/local/process/merge_aligned_idxml_files.nf @@ -4,19 +4,30 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process MERGE_ALIGNED_IDMXL_FILES { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(ids_aligned) + tuple val(id), val(Sample), val(Condition), file(ids_aligned) output: - tuple val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") + tuple val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") script: """ - IDMerger -in $ids_aligned \\ - -out ${Sample}_all_ids_merged.idXML \\ - -threads ${task.cpus} \\ - -annotate_file_origin \\ - -merge_proteins_add_PSMs + IDMerger -in $ids_aligned \\ + -out ${Sample}_all_ids_merged.idXML \\ + -threads ${task.cpus} \\ + -annotate_file_origin \\ + -merge_proteins_add_PSMs """ } \ No newline at end of file diff --git a/modules/local/process/peak_picking.nf b/modules/local/process/peak_picking.nf index 991b2ac7..b41c03a7 100644 --- a/modules/local/process/peak_picking.nf +++ b/modules/local/process/peak_picking.nf @@ -4,20 +4,31 @@ include { saveFiles } from './functions' params.options = [:] process PEAK_PICKING { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(mzml_unpicked) //from input_mzmls_unpicked + tuple val(id), val(Sample), val(Condition), file(mzml_unpicked) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") //into (input_mzmls_picked, input_mzmls_align_picked) + tuple val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") when: - params.run_centroidisation + params.run_centroidisation script: - """ - PeakPickerHiRes -in ${mzml_unpicked} \\ - -out ${mzml_unpicked.baseName}.mzML \\ - -algorithm:ms_levels ${params.pick_ms_levels} - """ + """ + PeakPickerHiRes -in ${mzml_unpicked} \\ + -out ${mzml_unpicked.baseName}.mzML \\ + -algorithm:ms_levels ${params.pick_ms_levels} + """ } \ No newline at end of file diff --git a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf index 01a54da9..876af32f 100644 --- a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -3,6 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcnuggets 2.3.2 + process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { publishDir "${params.outdir}/class_2_bindings" diff --git a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf index 6bb337dc..1a27b9ef 100644 --- a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcnuggets 2.3.2 process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { publishDir "${params.outdir}/class_2_bindings" diff --git a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf index c22d182c..f8d44a4f 100644 --- a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf +++ b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcflurry 1.4.3 process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { publishDir "${params.outdir}/class_1_bindings" diff --git a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf index 459e6a50..ced4634e 100644 --- a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcnuggets 2.3.2 process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { input: diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/process/predict_peptides_mhcflurry_class_1.nf index 26b213d9..44cb737e 100644 --- a/modules/local/process/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/process/predict_peptides_mhcflurry_class_1.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcflurry 1.4.3 process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { publishDir "${params.outdir}/class_1_bindings" diff --git a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf index dc106785..ab4fb288 100644 --- a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcnuggets 2.3.2 process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { input: diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/process/predict_possible_class_2_neoepitopes.nf index d693d24f..92fb2a26 100644 --- a/modules/local/process/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/process/predict_possible_class_2_neoepitopes.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and fred 2.0.6 process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { publishDir "${params.outdir}/" diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/process/predict_possible_neoepitopes.nf index f907b7b7..ec59287e 100644 --- a/modules/local/process/predict_possible_neoepitopes.nf +++ b/modules/local/process/predict_possible_neoepitopes.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and fred 2.0.6 process PREDICT_POSSIBLE_NEOEPITOPES { publishDir "${params.outdir}/" diff --git a/modules/local/process/predict_psms.nf b/modules/local/process/predict_psms.nf index da50609b..949b984b 100644 --- a/modules/local/process/predict_psms.nf +++ b/modules/local/process/predict_psms.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcflurry 1.4.3 process PREDICT_PSMS { publishDir "${params.outdir}/Intermediate_Results/" diff --git a/modules/local/process/predict_retention_times_of_found_peptides.nf b/modules/local/process/predict_retention_times_of_found_peptides.nf index 35fe14d2..655cc82b 100644 --- a/modules/local/process/predict_retention_times_of_found_peptides.nf +++ b/modules/local/process/predict_retention_times_of_found_peptides.nf @@ -4,23 +4,33 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES { - publishDir "${params.outdir}/RT_prediction/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) + tuple val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) output: - tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") + tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") when: - params.predict_RT + params.predict_RT script: """ - RTPredict -in_id ${id_files_for_rt_prediction} \\ - -svm_model ${trained_rt_model_file} \\ - -in_oligo_params ${trained_rt_param_file} \\ - -in_oligo_trainset ${trained_rt_set_file} \\ - -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv + RTPredict -in_id ${id_files_for_rt_prediction} \\ + -svm_model ${trained_rt_model_file} \\ + -in_oligo_params ${trained_rt_param_file} \\ + -in_oligo_trainset ${trained_rt_set_file} \\ + -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv """ } \ No newline at end of file diff --git a/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf b/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf index 7fc8b4ec..a4e552a8 100644 --- a/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf +++ b/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf @@ -4,23 +4,33 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES { - publishDir "${params.outdir}/RT_prediction/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) + tuple val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) output: - tuple val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") + tuple val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") when: - params.predict_RT + params.predict_RT script: """ - RTPredict -in_text ${txt_file_for_rt_prediction} \\ - -svm_model ${trained_rt_model_file_II} \\ - -in_oligo_params ${trained_rt_param_file_II} \\ - -in_oligo_trainset ${trained_rt_set_file_II} \\ - -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv + RTPredict -in_text ${txt_file_for_rt_prediction} \\ + -svm_model ${trained_rt_model_file_II} \\ + -in_oligo_params ${trained_rt_param_file_II} \\ + -in_oligo_trainset ${trained_rt_set_file_II} \\ + -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv """ } \ No newline at end of file diff --git a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf index e4b112e5..fc63420a 100644 --- a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcnuggets 2.3.2 process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { input: diff --git a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf index 3bafa965..95c8b63f 100644 --- a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf @@ -3,6 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +// TODO: add python 2.7.15 and mhcnuggets 2.3.2 process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { input: diff --git a/modules/local/process/quantify_identifications_targeted.nf b/modules/local/process/quantify_identifications_targeted.nf index 87a6ca96..dbbae1fb 100644 --- a/modules/local/process/quantify_identifications_targeted.nf +++ b/modules/local/process/quantify_identifications_targeted.nf @@ -4,34 +4,43 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process QUANTIFY_IDENTIFICATION_TARGETED { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) + tuple val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") when: - !params.skip_quantification + !params.skip_quantification script: if (!params.quantification_fdr){ - - """ - FeatureFinderIdentification -in ${mzml_quant} \\ - -id ${id_file_quant} \\ - -out ${Sample}_${id}.featureXML \\ - -threads ${task.cpus} - """ + """ + FeatureFinderIdentification -in ${mzml_quant} \\ + -id ${id_file_quant} \\ + -out ${Sample}_${id}.featureXML \\ + -threads ${task.cpus} + """ } else { - """ - FeatureFinderIdentification -in ${mzml_quant} \\ - -id ${id_file_quant_int} \\ - -id_ext ${id_file_quant} \\ - -svm:min_prob ${params.quantification_min_prob} \\ - -out ${Sample}_${id}.featureXML \\ - -threads ${task.cpus} - """ + """ + FeatureFinderIdentification -in ${mzml_quant} \\ + -id ${id_file_quant_int} \\ + -id_ext ${id_file_quant} \\ + -svm:min_prob ${params.quantification_min_prob} \\ + -out ${Sample}_${id}.featureXML \\ + -threads ${task.cpus} + """ } } \ No newline at end of file diff --git a/modules/local/process/raw_file_conversion.nf b/modules/local/process/raw_file_conversion.nf index 8ddab61b..b8a722fc 100644 --- a/modules/local/process/raw_file_conversion.nf +++ b/modules/local/process/raw_file_conversion.nf @@ -3,6 +3,7 @@ include { saveFiles } from './functions' params.options = [:] +// TODO: include the right container... currently unknown process RAW_FILE_CONVERSION { input: tuple val(id), val(Sample), val(Condition), file(rawfile) @@ -11,6 +12,7 @@ process RAW_FILE_CONVERSION { tuple val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML") script: + // TODO:(?) Change this to the FilConverted function of openMS """ ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML """ diff --git a/modules/local/process/resolve_conflicts.nf b/modules/local/process/resolve_conflicts.nf index 31be8d47..24e01b9c 100644 --- a/modules/local/process/resolve_conflicts.nf +++ b/modules/local/process/resolve_conflicts.nf @@ -4,21 +4,31 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process RESOLVE_CONFLICTS { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(Sample), file(consensus) + tuple val(Sample), file(consensus) output: - tuple val(Sample), file("${Sample}_resolved.consensusXML") + tuple val(Sample), file("${Sample}_resolved.consensusXML") when: - !params.skip_quantification + !params.skip_quantification script: - """ + """ IDConflictResolver -in ${consensus} \\ - -out ${Sample}_resolved.consensusXML \\ - -threads ${task.cpus} - """ - + -out ${Sample}_resolved.consensusXML \\ + -threads ${task.cpus} + """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/process/resolve_found_class_2_neoepitopes.nf index 3c50e976..8af51f7f 100644 --- a/modules/local/process/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/process/resolve_found_class_2_neoepitopes.nf @@ -4,20 +4,31 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { - publishDir "${params.outdir}/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "conda-forge::python=2.7.15" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/python:2.7.15" + } else { + container "quay.io/biocontainers/python:2.7.15" + } + echo true input: - tuple val(id), val(Sample), file(mztab), file(neoepitopes) + tuple val(id), val(Sample), file(mztab), file(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") + tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") when: - params.include_proteins_from_vcf & params.predict_class_2 + params.include_proteins_from_vcf & params.predict_class_2 script: - """ + """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 - """ + """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/process/resolve_found_neoepitopes.nf index f8ffcb87..4ca69116 100644 --- a/modules/local/process/resolve_found_neoepitopes.nf +++ b/modules/local/process/resolve_found_neoepitopes.nf @@ -4,20 +4,31 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process RESOLVE_FOUND_NEOEPITOPES { - publishDir "${params.outdir}/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "conda-forge::python=2.7.15" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/python:2.7.15" + } else { + container "quay.io/biocontainers/python:2.7.15" + } + echo true input: - tuple val(id), val(Sample), file(mztab), file(neoepitopes) + tuple val(id), val(Sample), file(mztab), file(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") + tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") when: - params.include_proteins_from_vcf & params.predict_class_1 + params.include_proteins_from_vcf & params.predict_class_1 script: - """ + """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 - """ + """ } \ No newline at end of file diff --git a/modules/local/process/run_percolator.nf b/modules/local/process/run_percolator.nf index 7ba79b5c..ca057f19 100644 --- a/modules/local/process/run_percolator.nf +++ b/modules/local/process/run_percolator.nf @@ -4,16 +4,24 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process RUN_PERCOLATOR { - publishDir "${params.outdir}/Intermediate_Results/" - - label 'process_medium' + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), val(Condition), file(id_file_psm) - val fdr_level + tuple val(id), val(Sample), val(Condition), file(id_file_psm) + val fdr_level output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") if (params.klammer && params.description_correct_features == 0) { log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') @@ -21,36 +29,33 @@ process RUN_PERCOLATOR { } script: - if (params.description_correct_features > 0 && params.klammer){ - - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm} \\ - -out ${Sample}_all_ids_merged_psm_perc.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -enzyme no_enzyme \\ - $fdr_level \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - -klammer - """ - } else { - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm} \\ - -out ${Sample}_all_ids_merged_psm_perc.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -threads ${task.cpus} \\ - -enzyme no_enzyme \\ - $fdr_level \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - """ - } - // - + if (params.description_correct_features > 0 && params.klammer){ + """ + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${id_file_psm} \\ + -out ${Sample}_all_ids_merged_psm_perc.idXML \\ + -seed 4711 \\ + -trainFDR 0.05 \\ + -testFDR 0.05 \\ + -enzyme no_enzyme \\ + $fdr_level \\ + -subset-max-train ${params.subset_max_train} \\ + -doc ${params.description_correct_features} \\ + -klammer + """ + } else { + """ + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${id_file_psm} \\ + -out ${Sample}_all_ids_merged_psm_perc.idXML \\ + -seed 4711 \\ + -trainFDR 0.05 \\ + -testFDR 0.05 \\ + -threads ${task.cpus} \\ + -enzyme no_enzyme \\ + $fdr_level \\ + -subset-max-train ${params.subset_max_train} \\ + -doc ${params.description_correct_features} \\ + """ + } } \ No newline at end of file diff --git a/modules/local/process/run_percolator_on_predicted_subset.nf b/modules/local/process/run_percolator_on_predicted_subset.nf index d3ca0d39..40bb5c5a 100644 --- a/modules/local/process/run_percolator_on_predicted_subset.nf +++ b/modules/local/process/run_percolator_on_predicted_subset.nf @@ -4,20 +4,30 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), file(id_file_psm_subset) - val fdr_level + tuple val(id), val(Sample), file(id_file_psm_subset) + val fdr_level output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") when: - params.refine_fdr_on_predicted_subset + params.refine_fdr_on_predicted_subset script: - """ + """ OMP_NUM_THREADS=${task.cpus} \\ PercolatorAdapter -in ${id_file_psm_subset} \\ -out ${Sample}_perc_subset.idXML \\ @@ -28,5 +38,5 @@ process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { -subset-max-train ${params.subset_max_train} \\ -doc ${params.description_correct_features} \\ $fdr_level - """ + """ } \ No newline at end of file diff --git a/modules/local/process/train_retention_time_predictor.nf b/modules/local/process/train_retention_time_predictor.nf index 939cec9c..18173009 100644 --- a/modules/local/process/train_retention_time_predictor.nf +++ b/modules/local/process/train_retention_time_predictor.nf @@ -4,22 +4,33 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process TRAIN_RETENTION_TIME_PREDICTOR { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } input: - tuple val(id), val(Sample), file(id_files_for_rt_training) + tuple val(id), val(Sample), file(id_files_for_rt_training) output: - tuple val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") + tuple val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") when: - params.predict_RT + params.predict_RT script: """ - RTModel -in ${id_files_for_rt_training} \\ - -cv:skip_cv \\ - -out ${Sample}_id_files_for_rt_training.txt \\ - -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ - -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt + RTModel -in ${id_files_for_rt_training} \\ + -cv:skip_cv \\ + -out ${Sample}_id_files_for_rt_training.txt \\ + -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ + -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt """ } \ No newline at end of file diff --git a/modules/local/subworkflow/input_check.nf b/modules/local/subworkflow/input_check.nf index cb6a902d..b98119c0 100644 --- a/modules/local/subworkflow/input_check.nf +++ b/modules/local/subworkflow/input_check.nf @@ -10,14 +10,14 @@ include { workflow INPUT_CHECK { take: - samplesheet // file: /path/to/samplesheet.csv + samplesheet // file: /path/to/samplesheet.csv main: - SAMPLESHEET_CHECK ( samplesheet ) - .splitCsv ( header:true, sep:',' ) - .map { get_samplesheet_paths(it) } - .set { reads } + SAMPLESHEET_CHECK ( samplesheet ) + .splitCsv ( header:true, sep:',' ) + .map { get_samplesheet_paths(it) } + .set { reads } emit: - reads // channel: [ val(meta), [ reads ] ] + reads // channel: [ val(meta), [ reads ] ] } diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf new file mode 100644 index 00000000..e34351dc --- /dev/null +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -0,0 +1,48 @@ +/* + * Perform an additional step where the process are collected + * that are called when the paramater "refine_fdr_on_predicted_subset" is provided + */ + +params.options = [:] + +include { EXPORT_MZTAB_PERC } from '../process/export_mztab_perc' addParams( options: [:] ) +include { EXPORT_MZTAB_PSM } from '../process/export_mztab_psm' addParams( options: [:] ) +include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) +include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) +include { RUN_PERCOLATOR_ON_PREDICTED_SUBSET } from '../process/run_percolator_on_predicted_subset' addParams( options: [:] ) +include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) + +workflow REFINE_FDR_ON_PREDICTED_SUBSET { + // Define the input parameters + take: + filtered_perc_output + psm_features + classI_alleles + fdr_level + filtered_ids + aligned_mzml_files + + main: + // Export filtered percolator results as mztab + EXPORT_MZTAB_PERC(filtered_perc_output) + // Export psm results as mztab + EXPORT_MZTAB_PSM(psm_features) + // Predict psm results using mhcflurry to shrink search space + PREDICT_PSMS(EXPORT_MZTAB_PERC.out.join(EXPORT_MZTAB_PSM.out, by:[0,1]).combine(classI_alleles, by:1) ) + // Filter psm results by shrinked search space + FILTER_PSMS_BY_PREDICTIONS(psm_features, PREDICT_PSMS.out) + // Recompute percolator fdr on shrinked search space + RUN_PERCOLATOR_ON_PREDICTED_SUBSET(FILTER_PSMS_BY_PREDICTIONS.out, fdr_level) + // Filter results by refined fdr + FILTER_REFINED_Q_VALUE(RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out) + + filtered_ids + .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} + .join(aligned_mzml_files, by: [0,1,2]) + .combine(filtered_perc_output.mix(FILTER_REFINED_Q_VALUE.out), by:1) + .set{joined_mzmls_ids_quant} + + emit: + // Define the information that is returned by this workflow + joined_mzmls_ids_quant +} \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 0feae9b5..a0e89e66 100644 --- a/nextflow.config +++ b/nextflow.config @@ -7,7 +7,6 @@ // Global default params, used in configs params { - // Boilerplate options name = false email = false @@ -27,6 +26,8 @@ params { config_profile_description = false config_profile_contact = false config_profile_url = false + publish_dir_mode = 'copy' + enable_conda = false // workflow options help = false From 416197ea43f9e95fd867cbd6532ab9e30013ca40 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 17 Feb 2021 08:47:54 +0100 Subject: [PATCH 007/112] add version output to the processes --- XDockerfile | 17 - Xenvironment.yml | 16 - bin/variants2fasta.py | 7 +- main.nf | 422 +++++++----------- modules/local/process/align_ids.nf | 13 +- modules/local/process/align_idxml_files.nf | 13 +- modules/local/process/align_mzml_files.nf | 13 +- .../process/calculate_fdr_for_id_alignment.nf | 13 +- modules/local/process/db_search_comet.nf | 15 +- modules/local/process/export_mztab.nf | 8 +- modules/local/process/export_mztab_perc.nf | 9 +- modules/local/process/export_mztab_psm.nf | 9 +- modules/local/process/export_text.nf | 8 +- .../extract_psm_features_for_percolator.nf | 8 +- modules/local/process/filter_by_q_value.nf | 8 +- .../process/filter_fdr_for_id_alignment.nf | 12 +- .../process/filter_psms_by_predictions.nf | 11 +- .../local/process/filter_refined_q_value.nf | 9 +- .../local/process/generate_decoy_database.nf | 10 +- .../process/generate_proteins_from_vcf.nf | 23 +- .../local/process/get_software_versions.nf | 3 +- modules/local/process/index_peptides.nf | 11 +- .../local/process/link_extracted_features.nf | 11 +- .../process/merge_aligned_idxml_files.nf | 13 +- modules/local/process/peak_picking.nf | 13 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 25 +- ...postprocess_peptides_mhcnuggets_class_2.nf | 22 +- .../predict_neoepitopes_mhcflurry_class_1.nf | 21 +- .../predict_neoepitopes_mhcnuggets_class_2.nf | 19 +- .../predict_peptides_mhcflurry_class_1.nf | 22 +- .../predict_peptides_mhcnuggets_class_2.nf | 25 +- .../predict_possible_class_2_neoepitopes.nf | 31 +- .../process/predict_possible_neoepitopes.nf | 32 +- modules/local/process/predict_psms.nf | 22 +- ...edict_retention_times_of_found_peptides.nf | 9 +- ...retention_times_of_possible_neoepitopes.nf | 9 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 25 +- .../preprocess_peptides_mhcnuggets_class_2.nf | 29 +- .../quantify_identifications_targeted.nf | 11 +- modules/local/process/raw_file_conversion.nf | 24 +- modules/local/process/resolve_conflicts.nf | 13 +- .../resolve_found_class_2_neoepitopes.nf | 22 +- .../process/resolve_found_neoepitopes.nf | 20 +- modules/local/process/run_percolator.nf | 14 +- .../run_percolator_on_predicted_subset.nf | 9 +- .../process/train_retention_time_predictor.nf | 13 +- .../refine_fdr_on_predicted_subset.nf | 1 + 47 files changed, 570 insertions(+), 543 deletions(-) delete mode 100644 XDockerfile delete mode 100644 Xenvironment.yml diff --git a/XDockerfile b/XDockerfile deleted file mode 100644 index 856fee0d..00000000 --- a/XDockerfile +++ /dev/null @@ -1,17 +0,0 @@ -FROM nfcore/base:1.10.2 -LABEL authors="Leon Bichmann, Lukas Heumos, Alexander Peltzer" \ - description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" - -# Install the conda environment -COPY environment.yml / -RUN conda env create --quiet -f /environment.yml && conda clean -a - -# Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.0/bin:$PATH - -# Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-1.6.0 > nf-core-mhcquant-1.6.0.yml - -# Instruct R processes to use these empty files instead of clashing with a local version -RUN touch .Rprofile -RUN touch .Renviron diff --git a/Xenvironment.yml b/Xenvironment.yml deleted file mode 100644 index a4accc2a..00000000 --- a/Xenvironment.yml +++ /dev/null @@ -1,16 +0,0 @@ -# You can use this file to create a conda environment for this pipeline: -# conda env create -f environment.yml -name: nf-core-mhcquant-1.6.0 -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - conda-forge::markdown=3.1.1 - - conda-forge::pymdown-extensions=6.0 - - conda-forge::pygments=2.5.2 - - bioconda::openms-thirdparty=2.5.0 - - python=2.7.15 - - bioconda::mhcflurry=1.4.3 - - bioconda::fred2=2.0.6 - - bioconda::mhcnuggets=2.3.2 diff --git a/bin/variants2fasta.py b/bin/variants2fasta.py index 1bd04ff9..054d62ef 100755 --- a/bin/variants2fasta.py +++ b/bin/variants2fasta.py @@ -182,10 +182,7 @@ def main(): variants = filter(lambda x: x.type != VariationType.SNP, variants) if args.filterINDEL: - variants = filter(lambda x: x.type not in [VariationType.INS, - VariationType.DEL, - VariationType.FSDEL, - VariationType.FSINS], variants) + variants = filter(lambda x: x.type not in [VariationType.INS, VariationType.DEL, VariationType.FSDEL, VariationType.FSINS], variants) if args.filterFSINDEL: variants = filter(lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], variants) @@ -200,7 +197,7 @@ def main(): #generate proteins proteins = generate_proteins_from_transcripts(transcripts) - print proteins + print(proteins) #write fasta file with open(args.output.replace('.fasta','_vcf.fasta'), "w") as f: diff --git a/main.nf b/main.nf index 80aafa2a..55024ae0 100644 --- a/main.nf +++ b/main.nf @@ -2,11 +2,11 @@ /* ======================================================================================== - nf-core/mhcquant + nf-core/mhcquant ======================================================================================== - nf-core/mhcquant Analysis Pipeline. - #### Homepage / Documentation - https://github.com/nf-core/mhcquant + nf-core/mhcquant Analysis Pipeline. + #### Homepage / Documentation + https://github.com/nf-core/mhcquant ---------------------------------------------------------------------------------------- */ @@ -28,9 +28,10 @@ if (params.help) { /* -- LOCAL PARAMETER VALUES -- */ //////////////////////////////////////////////////// // Database options -params.inlude_proteins_from_vcf = false +params.include_proteins_from_vcf = false params.skip_decoy_generation = false + // Mass Spectronomy data processing options params.use_x_ions = false params.use_z_ions = false @@ -108,48 +109,47 @@ ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] // Define the variables depending on when the run_centroidisation parameter was called or not if (params.run_centroidisation) { - ms_files.mzML.set { input_mzmls_unpicked } - Channel.empty().set { input_mzmls } + ms_files.mzML.set { input_mzmls_unpicked } + Channel.empty().set { input_mzmls } } else { - ms_files.mzML.set { input_mzmls } - Channel.empty().set { input_mzmls_unpicked } + ms_files.mzML.set { input_mzmls } + Channel.empty().set { input_mzmls_unpicked } } // Define the raw files if they are available ms_files.raw.set { input_raws } -println ms_files.raw // MHC affinity prediction // TODO: test this with a allele sheet if (params.predict_class_1 || params.predict_class_2) { - allele_sheet = file(params.allele_sheet, checkIfExists: true) - - Channel.from( allele_sheet ) - .splitCsv(header: true, sep:'\t') - .multiMap { col -> - sample: "${col.Sample}" - classI: "${col.HLA_Alleles_Class_1}" - classII: "${col.HLA_Alleles_Class_2}" } - // .map { col -> tuple("${col.Sample}", "${col.HLA_Alleles_Class_1}", "${col.HLA_Alleles_Class_2}") } - .set { ch_alleles_from_sheet } + allele_sheet = file(params.allele_sheet, checkIfExists: true) + + Channel.from( allele_sheet ) + .splitCsv(header: true, sep:'\t') + .multiMap { col -> + sample: "${col.Sample}" + classI: "${col.HLA_Alleles_Class_1}" + classII: "${col.HLA_Alleles_Class_2}" } + // .map { col -> tuple("${col.Sample}", "${col.HLA_Alleles_Class_1}", "${col.HLA_Alleles_Class_2}") } + .set { ch_alleles_from_sheet } } else { - Channel.empty().multiMap { - sample: "" - classI: "" - classII: "" - } - .set { ch_alleles_from_sheet } + Channel.empty().multiMap { + sample: "" + classI: "" + classII: "" + } + .set { ch_alleles_from_sheet } } // Variant if (params.include_proteins_from_vcf) { - vcf_sheet = file(params.vcf_sheet, checkIfExists: true) - Channel.from( vcf_sheet ) - .splitCsv(header: true, sep:'\t') + vcf_sheet = file(params.vcf_sheet, checkIfExists: true) + Channel.from( vcf_sheet ) + .splitCsv(header: ['Sample', 'VCF_FileName'], sep:'\t', skip: 1) .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),) } .set { ch_vcf_from_sheet } } else { - Channel.empty().set { ch_vcf_from_sheet } + Channel.empty().set { ch_vcf_from_sheet } } //////////////////////////////////////////////////// @@ -176,37 +176,13 @@ if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp /* -- CREATE CHANNELS -- */ //////////////////////////////////////////////////// // Input fasta file -if( params.include_proteins_from_vcf) { - Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{ it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta_vcf } - - input_fasta = Channel.empty() - input_fasta_1 = Channel.empty() - input_fasta_2 = Channel.empty() -} else if( params.skip_decoy_generation ) { - Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta} - input_fasta_vcf = Channel.empty() -} else { - Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta } - - input_fasta_vcf = Channel.empty() - input_fasta_1 = Channel.empty() - input_fasta_2 = Channel.empty() -} + +Channel + .fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .set { input_fasta } // Allele class 1 if( params.predict_class_1){ @@ -397,7 +373,7 @@ def hasExtension(it, extension) { it.toString().toLowerCase().endsWith(extension.toLowerCase()) } -include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) +// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: [:] ) include { GENERATE_DECOY_DB } from './modules/local/process/generate_decoy_database' addParams( options: [:] ) include { RAW_FILE_CONVERSION } from './modules/local/process/raw_file_conversion' addParams( options: [:] ) @@ -441,7 +417,7 @@ include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/loca /* -- RUN MAIN WORKFLOW -- */ //////////////////////////////////////////////////// workflow { - + // TODO: start with the generation of the subworkflows to call the beloning tool versions ////////////////////////////////////////////////////////////////////////////////////////////// // TODO: reduce the number of modules (combine the same functions into one) ////////////////////////////////////////////////////////////////////////////////////////////// @@ -450,120 +426,124 @@ workflow { // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) // If specified translate variants to proteins and include in reference fasta - GENERATE_PROTEINS_FROM_VCF(input_fasta_vcf.combine(input_vcf, by:1)) + // TODO: request a combination of tools for the container --> FRED2, mhcflurry + //TODO: change the different parameters to an options.args + GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1), variant_indel_filter, variant_snp_filter, variant_frameshift_filter) // Generate reversed decoy database - //GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out)) - //// Raw file conversion - //RAW_FILE_CONVERSION(input_raws) - //// Optional: Run Peak Picking as Preprocessing - //PEAK_PICKING(input_mzmls_unpicked) - //// Run comet database search - //DB_SEARCH_COMET(RAW_FILE_CONVERSION.out.mix(input_mzmls.mix(PEAK_PICKING.out)).join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta_1), by:1, remainder:true), a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) + GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out)) + // Raw file conversion + RAW_FILE_CONVERSION(input_raws) + // Optional: Run Peak Picking as Preprocessing + PEAK_PICKING(input_mzmls_unpicked) + // Run comet database search + //TODO: change the different parameters to an options.args + DB_SEARCH_COMET(RAW_FILE_CONVERSION.out.mix(input_mzmls.mix(PEAK_PICKING.out)).join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta), by:1, remainder:true), a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) //// Index decoy and target hits - //INDEX_PEPTIDES(DB_SEARCH_COMET.out.join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta_2), by:1)) - //// Calculate fdr for id based alignment - //CALCULATE_FDR_FOR_ID_ALIGNMENT(INDEX_PEPTIDES.out) - //// Filter fdr for id based alignment - //FILTER_FDR_FOR_ID_ALIGNMENT(CALCULATE_FDR_FOR_ID_ALIGNMENT.out) - //// Compute alignment rt transformation - //ALIGN_IDS(FILTER_FDR_FOR_ID_ALIGNMENT.out) -// + INDEX_PEPTIDES(DB_SEARCH_COMET.out.join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta), by:1)) + // Calculate fdr for id based alignment + CALCULATE_FDR_FOR_ID_ALIGNMENT(INDEX_PEPTIDES.out) + // Filter fdr for id based alignment + FILTER_FDR_FOR_ID_ALIGNMENT(CALCULATE_FDR_FOR_ID_ALIGNMENT.out) + // Compute alignment rt transformation + ALIGN_IDS(FILTER_FDR_FOR_ID_ALIGNMENT.out) + //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out.version.ifEmpty(null)) //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out.version.ifEmpty(null)) -// - //// Intermediate Step to join RT transformation files with mzml and idxml channels - //if(!params.skip_quantification) { - // input_mzmls - // .mix(RAW_FILE_CONVERSION.out) - // .mix(PEAK_PICKING.out) - // .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - // .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - // .set{joined_trafos_mzmls} - // - // INDEX_PEPTIDES.out - // .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - // .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - // .set{joined_trafos_ids} - // - // id_files_idx_original = Channel.empty() - //} else { - // joined_trafos_mzmls = Channel.empty() - // joined_trafos_ids = Channel.empty() - // id_files_idx_original = INDEX_PEPTIDES.out - //} - //// Align mzML files using trafoXMLs - //ALIGN_MZML_FILES(joined_trafos_mzmls) - //// Align unfiltered idXMLfiles using trafoXMLs - //ALIGN_IDXML_FILES(joined_trafos_ids) -// - //// Merge aligned idXMLfiles - //MERGE_ALIGNED_IDMXL_FILES(ALIGN_IDXML_FILES.out.mix(id_files_idx_original).groupTuple(by: 1)) - //// Extract PSM features for Percolator - //EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out) - //// Run Percolator - //RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, fdr_level) - //// Filter by percolator q-value - //FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset - //// Refine_fdr_on_predicted_subset - //REFINE_FDR_ON_PREDICTED_SUBSET ( - // FILTER_BY_Q_VALUE.out, - // EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, - // peptides_class_1_alleles, - // fdr_level, - // FILTER_FDR_FOR_ID_ALIGNMENT.out, - // ALIGN_MZML_FILES.out - //) -// - //joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out.joined_mzmls_ids_quant -// - //// Quantify identifications using targeted feature extraction - //QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) - //// Link extracted features - //LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.groupTuple(by:1)) - //// Resolve conflicting ids matching to the same feature - //RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out) - //// Export all information as text to csv - //EXPORT_TEXT(RESOLVE_CONFLICTS.out) - //// Export all information as mzTab - //EXPORT_MZTAB(RESOLVE_CONFLICTS.out) + + // Intermediate Step to join RT transformation files with mzml and idxml channels + if(!params.skip_quantification) { + input_mzmls + .mix(RAW_FILE_CONVERSION.out) + .mix(PEAK_PICKING.out) + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} + .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .set{joined_trafos_mzmls} + + INDEX_PEPTIDES.out + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} + .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .set{joined_trafos_ids} + + id_files_idx_original = Channel.empty() + } else { + joined_trafos_mzmls = Channel.empty() + joined_trafos_ids = Channel.empty() + id_files_idx_original = INDEX_PEPTIDES.out + } + // Align mzML files using trafoXMLs + ALIGN_MZML_FILES(joined_trafos_mzmls) + // Align unfiltered idXMLfiles using trafoXMLs + ALIGN_IDXML_FILES(joined_trafos_ids) + + // Merge aligned idXMLfiles + MERGE_ALIGNED_IDMXL_FILES(ALIGN_IDXML_FILES.out.mix(id_files_idx_original).groupTuple(by: 1)) + // Extract PSM features for Percolator + EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out) + // Run Percolator + RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, fdr_level) + // Filter by percolator q-value + FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset + // Refine_fdr_on_predicted_subset + //TODO: change the different parameters to an options.args + REFINE_FDR_ON_PREDICTED_SUBSET ( + FILTER_BY_Q_VALUE.out, + EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, + peptides_class_1_alleles, + fdr_level, + FILTER_FDR_FOR_ID_ALIGNMENT.out, + ALIGN_MZML_FILES.out + ) + + joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out.joined_mzmls_ids_quant + + // Quantify identifications using targeted feature extraction + QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) + // Link extracted features + LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.groupTuple(by:1)) + // Resolve conflicting ids matching to the same feature + RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out) + // Export all information as text to csv + EXPORT_TEXT(RESOLVE_CONFLICTS.out) + // Export all information as mzTab + EXPORT_MZTAB(RESOLVE_CONFLICTS.out) ////////////////////////////////////////////////////////////////////////////////////////////// - //// TODO: Make a subworkflow + // TODO: Make a subworkflow, proceed with the new container // START: - //// If specified predict peptides using MHCFlurry - //PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope - //// Preprocess found peptides for MHCNuggets prediction class 2 - //PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out) // Note for replacement epytope - //// Predict found peptides using MHCNuggets class 2 - //PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope - //// Postprocess predicted MHCNuggets peptides class 2 - //POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) // Note for replacement epytope - - //// Predict all possible neoepitopes from vcf - //PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope - //// Predict all possible class 2 neoepitopes from vcf - //PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope - //// Resolve found neoepitopes - //RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - //// Resolve found class 2 neoepitopes - //RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - //// Predict class 1 neoepitopes MHCFlurry - //PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out, by:1)) // Note for replacement epytope - //// Preprocess resolved neoepitopes in a format that MHCNuggets understands - //PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out) // Note for replacement epytope - //// Predict class 2 MHCNuggets - //PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.join(peptides_class_2_alleles, by:1)) // Note for replacement epytope - //// Class 2 MHCNuggets Postprocessing - //POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out, by:1)) // Note for replacement epytope - - //// Train Retention Times Predictor - //TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out)) - //// Retention Times Predictor Found Peptides - //PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.mix(FILTER_REFINED_Q_VALUE.out).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) - //// Retention Times Predictor possible Neoepitopes - //PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) - //// END + // If specified predict peptides using MHCFlurry + PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope + // Preprocess found peptides for MHCNuggets prediction class 2 + PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out) // Note for replacement epytope + // Predict found peptides using MHCNuggets class 2 + PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope + // Postprocess predicted MHCNuggets peptides class 2 + POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) // Note for replacement epytope + + // Predict all possible neoepitopes from vcf + PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope + // Predict all possible class 2 neoepitopes from vcf + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope + // Resolve found neoepitopes + RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Resolve found class 2 neoepitopes + RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Predict class 1 neoepitopes MHCFlurry + PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out, by:1)) // Note for replacement epytope + // Preprocess resolved neoepitopes in a format that MHCNuggets understands + PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out) // Note for replacement epytope + // Predict class 2 MHCNuggets + PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.join(peptides_class_2_alleles, by:1)) // Note for replacement epytope + // Class 2 MHCNuggets Postprocessing + POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out, by:1)) // Note for replacement epytope + + // Train Retention Times Predictor + TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value)) + // Retention Times Predictor Found Peptides + PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) + // Retention Times Predictor possible Neoepitopes + PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) + // END } //////////////////////////////////////////////////// @@ -574,110 +554,6 @@ workflow { // Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) // } // -/* - * Completion e-mail notification - */ -// workflow.onComplete { - -// // Set up the e-mail variables -// def subject = "[nf-core/mhcquant] Successful: $workflow.runName" -// if (!workflow.success) { -// subject = "[nf-core/mhcquant] FAILED: $workflow.runName" -// } -// def email_fields = [:] -// email_fields['version'] = workflow.manifest.version -// email_fields['runName'] = custom_runName ?: workflow.runName -// email_fields['success'] = workflow.success -// email_fields['dateComplete'] = workflow.complete -// email_fields['duration'] = workflow.duration -// email_fields['exitStatus'] = workflow.exitStatus -// email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') -// email_fields['errorReport'] = (workflow.errorReport ?: 'None') -// email_fields['commandLine'] = workflow.commandLine -// email_fields['projectDir'] = workflow.projectDir -// email_fields['summary'] = summary -// email_fields['summary']['Date Started'] = workflow.start -// email_fields['summary']['Date Completed'] = workflow.complete -// email_fields['summary']['Pipeline script file path'] = workflow.scriptFile -// email_fields['summary']['Pipeline script hash ID'] = workflow.scriptId -// if (workflow.repository) email_fields['summary']['Pipeline repository Git URL'] = workflow.repository -// if (workflow.commitId) email_fields['summary']['Pipeline repository Git Commit'] = workflow.commitId -// if (workflow.revision) email_fields['summary']['Pipeline Git branch/tag'] = workflow.revision -// email_fields['summary']['Nextflow Version'] = workflow.nextflow.version -// email_fields['summary']['Nextflow Build'] = workflow.nextflow.build -// email_fields['summary']['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp - -// // Check if we are only sending emails on failure -// email_address = params.email -// if (!params.email && params.email_on_fail && !workflow.success) { -// email_address = params.email_on_fail -// } - -// // Render the TXT template -// def engine = new groovy.text.GStringTemplateEngine() -// def tf = new File("$baseDir/assets/email_template.txt") -// def txt_template = engine.createTemplate(tf).make(email_fields) -// def email_txt = txt_template.toString() - -// // Render the HTML template -// def hf = new File("$baseDir/assets/email_template.html") -// def html_template = engine.createTemplate(hf).make(email_fields) -// def email_html = html_template.toString() - -// // Render the sendmail template -// def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, baseDir: "$baseDir", mqcFile: mqc_report ] -// def sf = new File("$baseDir/assets/sendmail_template.txt") -// def sendmail_template = engine.createTemplate(sf).make(smail_fields) -// def sendmail_html = sendmail_template.toString() - -// // Send the HTML e-mail -// if (email_address) { -// try { -// if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } -// // Try to send HTML e-mail using sendmail -// [ 'sendmail', '-t' ].execute() << sendmail_html -// log.info "[nf-core/mhcquant] Sent summary e-mail to $email_address (sendmail)" -// } catch (all) { -// // Catch failures and try with plaintext -// def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] -// if ( mqc_report.size() <= params.max_multiqc_email_size.toBytes() ) { -// mail_cmd += [ '-A', mqc_report ] -// } -// mail_cmd.execute() << email_html -// log.info "[nf-core/mhcquant] Sent summary e-mail to $email_address (mail)" -// } -// } - -// // Write summary e-mail HTML to a file -// def output_d = new File("${params.outdir}/pipeline_info/") -// if (!output_d.exists()) { -// output_d.mkdirs() -// } -// def output_hf = new File(output_d, "pipeline_report.html") -// output_hf.withWriter { w -> w << email_html } -// def output_tf = new File(output_d, "pipeline_report.txt") -// output_tf.withWriter { w -> w << email_txt } - -// c_green = params.monochrome_logs ? '' : "\033[0;32m"; -// c_purple = params.monochrome_logs ? '' : "\033[0;35m"; -// c_red = params.monochrome_logs ? '' : "\033[0;31m"; -// c_reset = params.monochrome_logs ? '' : "\033[0m"; - -// if (workflow.stats.ignoredCount > 0 && workflow.success) { -// log.info "-${c_purple}Warning, pipeline completed, but with errored process(es) ${c_reset}-" -// log.info "-${c_red}Number of ignored errored process(es) : ${workflow.stats.ignoredCount} ${c_reset}-" -// log.info "-${c_green}Number of successfully ran process(es) : ${workflow.stats.succeedCount} ${c_reset}-" -// } - -// if (workflow.success) { -// log.info "-${c_purple}[nf-core/mhcquant]${c_green} Pipeline completed successfully${c_reset}-" -// } else { -// checkHostname() -// log.info "-${c_purple}[nf-core/mhcquant]${c_red} Pipeline completed with errors${c_reset}-" -// } - -// } - //////////////////////////////////////////////////// /* -- THE END -- */ //////////////////////////////////////////////////// \ No newline at end of file diff --git a/modules/local/process/align_ids.nf b/modules/local/process/align_ids.nf index 276612b9..9b12208b 100644 --- a/modules/local/process/align_ids.nf +++ b/modules/local/process/align_ids.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' +include { initOptions } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process ALIGN_IDS { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process ALIGN_IDS { tuple val(id), val(Sample), val(Condition), file(id_names) output: - tuple val("$Sample"), file("*.trafoXML") + tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml + path "*.version.txt", +emit: version when: !params.skip_quantification @@ -33,5 +30,7 @@ process ALIGN_IDS { -trafo_out $out_names \\ -model:type linear \\ -algorithm:max_rt_shift ${params.max_rt_alignment_shift} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/align_idxml_files.nf b/modules/local/process/align_idxml_files.nf index 6ed12d15..c9f99915 100644 --- a/modules/local/process/align_idxml_files.nf +++ b/modules/local/process/align_idxml_files.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process ALIGN_IDXML_FILES { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process ALIGN_IDXML_FILES { tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML"), emit: idxml + path "*.version.txt", emit: version when: !params.skip_quantification @@ -31,5 +28,7 @@ process ALIGN_IDXML_FILES { -trafo_in ${idxml_file_trafo} \\ -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/align_mzml_files.nf b/modules/local/process/align_mzml_files.nf index 571bca95..4dd58c58 100644 --- a/modules/local/process/align_mzml_files.nf +++ b/modules/local/process/align_mzml_files.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process ALIGN_MZML_FILES { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process ALIGN_MZML_FILES { tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML"), emit: mzml + path "*.version.txt", emit: version when: !params.skip_quantification @@ -31,5 +28,7 @@ process ALIGN_MZML_FILES { -trafo_in ${id_file_trafo} \\ -out ${Sample}_${Condition}_${id}_aligned.mzML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/calculate_fdr_for_id_alignment.nf b/modules/local/process/calculate_fdr_for_id_alignment.nf index e0786de9..71c4ebf3 100644 --- a/modules/local/process/calculate_fdr_for_id_alignment.nf +++ b/modules/local/process/calculate_fdr_for_id_alignment.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process CALCULATE_FDR_FOR_ID_ALIGNMENT { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process CALCULATE_FDR_FOR_ID_ALIGNMENT { tuple val(id), val(Sample), val(Condition), file(id_file_idx) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml + path "*.version.txt", emit: version when: !params.skip_quantification @@ -31,5 +28,7 @@ process CALCULATE_FDR_FOR_ID_ALIGNMENT { -protein 'false' \\ -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/db_search_comet.nf b/modules/local/process/db_search_comet.nf index 8573bf6a..0e6888ff 100644 --- a/modules/local/process/db_search_comet.nf +++ b/modules/local/process/db_search_comet.nf @@ -4,15 +4,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def options = initOptions(params.options) -// TODO: Check if the params need to be handed down to the process too - process DB_SEARCH_COMET { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + tag "${Sample}" + label 'process_medium_long' conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -29,7 +25,8 @@ process DB_SEARCH_COMET { val rm_precursor output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML"), emit: idxml + path "*.version.txt", emit: version script: """ @@ -55,6 +52,8 @@ process DB_SEARCH_COMET { $x_ions \\ $z_ions \\ $NL_ions \\ - $rm_precursor \\ + $rm_precursor + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/export_mztab.nf b/modules/local/process/export_mztab.nf index 4616baa5..c70c2337 100644 --- a/modules/local/process/export_mztab.nf +++ b/modules/local/process/export_mztab.nf @@ -6,10 +6,9 @@ params.options = [:] process EXPORT_MZTAB { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,12 +19,15 @@ process EXPORT_MZTAB { tuple val(Sample), file(feature_file_2) output: - tuple val("id"), val("$Sample"), file("${Sample}.mzTab") + tuple val("id"), val("$Sample"), file("${Sample}.mzTab"), emit: mztab + path "*.version.txt", emit: version script: """ MzTabExporter -in ${feature_file_2} \\ -out ${Sample}.mzTab \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } diff --git a/modules/local/process/export_mztab_perc.nf b/modules/local/process/export_mztab_perc.nf index 64cc65e4..3f9252b4 100644 --- a/modules/local/process/export_mztab_perc.nf +++ b/modules/local/process/export_mztab_perc.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process EXPORT_MZTAB_PERC { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +20,8 @@ process EXPORT_MZTAB_PERC { tuple val(id), val(Sample), file(percolator_mztab) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab") + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab"), emit: mztab + path "*.version.txt", emit: version when: params.refine_fdr_on_predicted_subset @@ -30,5 +31,7 @@ process EXPORT_MZTAB_PERC { MzTabExporter -in ${percolator_mztab} \\ -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/export_mztab_psm.nf b/modules/local/process/export_mztab_psm.nf index 4a9055fa..7fdf91f7 100644 --- a/modules/local/process/export_mztab_psm.nf +++ b/modules/local/process/export_mztab_psm.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process EXPORT_MZTAB_PSM { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +20,8 @@ process EXPORT_MZTAB_PSM { tuple val(id), val(Sample), val(Condition), file(psm_mztab) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab") + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab"), emit: mztab + path "*.version.txt", emit: version when: params.refine_fdr_on_predicted_subset @@ -30,5 +31,7 @@ process EXPORT_MZTAB_PSM { MzTabExporter -in ${psm_mztab} \\ -out ${Sample}_all_ids_merged.mzTab \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/export_text.nf b/modules/local/process/export_text.nf index 5357b4a9..cc0be24d 100644 --- a/modules/local/process/export_text.nf +++ b/modules/local/process/export_text.nf @@ -6,10 +6,9 @@ params.options = [:] process EXPORT_TEXT { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +19,8 @@ process EXPORT_TEXT { tuple val(Sample), file(consensus_resolved) output: - tuple val(Sample), file("${Sample}.csv") + tuple val(Sample), file("${Sample}.csv"), emit: csv + path "*.version.txt", emit: version script: """ @@ -30,5 +30,7 @@ process EXPORT_TEXT { -id:add_hit_metavalues 0 \\ -id:add_metavalues 0 \\ -id:peptides_only + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/extract_psm_features_for_percolator.nf b/modules/local/process/extract_psm_features_for_percolator.nf index a739324d..60a0db4e 100644 --- a/modules/local/process/extract_psm_features_for_percolator.nf +++ b/modules/local/process/extract_psm_features_for_percolator.nf @@ -6,10 +6,9 @@ params.options = [:] process EXTRACT_PSM_FEATURES_FOR_PERCOLATOR { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,12 +19,15 @@ process EXTRACT_PSM_FEATURES_FOR_PERCOLATOR { tuple val(id), val(Sample), val(Condition), file(id_file_merged) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML"), emit: idxml + path "*.version.txt", emit: version script: """ PSMFeatureExtractor -in ${id_file_merged} \\ -out ${Sample}_all_ids_merged_psm.idXML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/filter_by_q_value.nf b/modules/local/process/filter_by_q_value.nf index 8b908d33..50517044 100644 --- a/modules/local/process/filter_by_q_value.nf +++ b/modules/local/process/filter_by_q_value.nf @@ -6,10 +6,9 @@ params.options = [:] process FILTER_BY_Q_VALUE { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +19,8 @@ process FILTER_BY_Q_VALUE { tuple val(id), val(Sample), val(Condition), file(id_file_perc) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML"), emit: idxml + path "*.version.txt", emit: version //when: //!params.refine_fdr_on_predicted_subset @@ -34,5 +34,7 @@ process FILTER_BY_Q_VALUE { -remove_decoys \\ -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -delete_unreferenced_peptide_hits + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/filter_fdr_for_id_alignment.nf b/modules/local/process/filter_fdr_for_id_alignment.nf index 99eec5a8..84e8687e 100644 --- a/modules/local/process/filter_fdr_for_id_alignment.nf +++ b/modules/local/process/filter_fdr_for_id_alignment.nf @@ -1,15 +1,12 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process FILTER_FDR_FOR_ID_ALIGNMENT { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +17,8 @@ process FILTER_FDR_FOR_ID_ALIGNMENT { tuple val(id), val(Sample), val(Condition), file(id_file_idx_fdr) output: - tuple val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML") + tuple val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML"), emit: idxml + path "*.version.txt", emit: version when: !params.skip_quantification @@ -34,5 +32,7 @@ process FILTER_FDR_FOR_ID_ALIGNMENT { -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -remove_decoys \\ -delete_unreferenced_peptide_hits + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/filter_psms_by_predictions.nf b/modules/local/process/filter_psms_by_predictions.nf index 713740f6..c8474da0 100644 --- a/modules/local/process/filter_psms_by_predictions.nf +++ b/modules/local/process/filter_psms_by_predictions.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process FILTER_PSMS_BY_PREDICTIONS { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -21,7 +21,8 @@ process FILTER_PSMS_BY_PREDICTIONS { tuple val(id), val(Sample), file(peptide_filter_file) output: - tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML"), emit: idxml + path "*.version.txt", emit: version when: params.refine_fdr_on_predicted_subset @@ -32,6 +33,8 @@ process FILTER_PSMS_BY_PREDICTIONS { -out ${Sample}_pred_filtered.idXML \\ -whitelist:ignore_modifications \\ -whitelist:peptides ${peptide_filter_file}\\ - -threads ${task.cpus} \\ + -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/filter_refined_q_value.nf b/modules/local/process/filter_refined_q_value.nf index 2a1373bd..967dd7eb 100644 --- a/modules/local/process/filter_refined_q_value.nf +++ b/modules/local/process/filter_refined_q_value.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process FILTER_REFINED_Q_VALUE { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +20,8 @@ process FILTER_REFINED_Q_VALUE { tuple val(id), val(Sample), file(id_file_perc_pred) output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML"), emit: idxml + path "*.version.txt", emit: version when: params.refine_fdr_on_predicted_subset @@ -34,6 +35,8 @@ process FILTER_REFINED_Q_VALUE { -remove_decoys \\ -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ -delete_unreferenced_peptide_hits + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/generate_decoy_database.nf b/modules/local/process/generate_decoy_database.nf index de9c54a8..072e165f 100644 --- a/modules/local/process/generate_decoy_database.nf +++ b/modules/local/process/generate_decoy_database.nf @@ -3,13 +3,9 @@ include { saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process GENERATE_DECOY_DB { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,8 +16,8 @@ process GENERATE_DECOY_DB { tuple val(id), val(Sample), file(fastafile) output: - tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta") , emit: decoy - path "*.version.txt" , emit: version + tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta"), emit: decoy + path "*.version.txt", emit: version when: !params.skip_decoy_generation diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf index e7f80fe6..5868f6eb 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -3,13 +3,15 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add fred2 2.0.6 and python 2.7.15 +def VERSION = '2.0.7' +//TODO: combine in a subflow --> when needs to be removed process GENERATE_PROTEINS_FROM_VCF { - publishDir "${params.outdir}/" - + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:meta.id) } + conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" } else { @@ -17,16 +19,23 @@ process GENERATE_PROTEINS_FROM_VCF { } input: - tuple val(Sample), val(id), file(fasta_file_vcf), val(d), file(vcf_file) + tuple val(Sample), val(id), file(fasta_file), val(d), file(vcf_file) + val variant_indel_filter + val variant_snp_filter + val variant_frameshift_filter output: - tuple val("$id"), val("$Sample"), file("${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta") + tuple val("$id"), val("$Sample"), file("${Sample}_${fasta_file.baseName}_added_vcf.fasta"), emit: vcf_fasta + path "*.version.txt", emit: version when: params.include_proteins_from_vcf + + script: """ - variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file_vcf} -o ${Sample}_${fasta_file_vcf.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} + variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file} -o ${Sample}_${fasta_file.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} + echo $VERSION > ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/get_software_versions.nf b/modules/local/process/get_software_versions.nf index 5167ee30..cc8299e0 100644 --- a/modules/local/process/get_software_versions.nf +++ b/modules/local/process/get_software_versions.nf @@ -9,10 +9,9 @@ params.options = [:] process GET_SOFTWARE_VERSIONS { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', publish_id:'pipeline_info') } conda (params.enable_conda ? "conda-forge::python=3.8.3" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/python:3.8.3" } else { diff --git a/modules/local/process/index_peptides.nf b/modules/local/process/index_peptides.nf index 875a4e9d..8b1bbaa1 100644 --- a/modules/local/process/index_peptides.nf +++ b/modules/local/process/index_peptides.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] process INDEX_PEPTIDES { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process INDEX_PEPTIDES { tuple val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML"), emit: idxml + path "*.version.txt", emit: version script: """ @@ -30,6 +27,8 @@ process INDEX_PEPTIDES { -fasta ${fasta_decoy} \\ -decoy_string DECOY \\ -enzyme:specificity none + + FileInfo --help &> openms.version.txt """ } diff --git a/modules/local/process/link_extracted_features.nf b/modules/local/process/link_extracted_features.nf index e5a20807..2561e802 100644 --- a/modules/local/process/link_extracted_features.nf +++ b/modules/local/process/link_extracted_features.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process LINK_EXTRACTED_FEATURES { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,8 +20,9 @@ process LINK_EXTRACTED_FEATURES { tuple val(id), val(Sample), val(Condition), file(features) output: - tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML") - + tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML"), emit: consensusxml + path "*.version.txt", emit: version + when: !params.skip_quantification @@ -30,5 +31,7 @@ process LINK_EXTRACTED_FEATURES { FeatureLinkerUnlabeledKD -in ${features} \\ -out '${Sample}_all_features_merged.consensusXML' \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/merge_aligned_idxml_files.nf b/modules/local/process/merge_aligned_idxml_files.nf index 1e027015..baac1243 100644 --- a/modules/local/process/merge_aligned_idxml_files.nf +++ b/modules/local/process/merge_aligned_idxml_files.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process MERGE_ALIGNED_IDMXL_FILES { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process MERGE_ALIGNED_IDMXL_FILES { tuple val(id), val(Sample), val(Condition), file(ids_aligned) output: - tuple val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML") + tuple val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML"), emit: idxml + path "*.version.txt", emit: version script: """ @@ -29,5 +26,7 @@ process MERGE_ALIGNED_IDMXL_FILES { -threads ${task.cpus} \\ -annotate_file_origin \\ -merge_proteins_add_PSMs + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/peak_picking.nf b/modules/local/process/peak_picking.nf index b41c03a7..d812f06e 100644 --- a/modules/local/process/peak_picking.nf +++ b/modules/local/process/peak_picking.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { saveFiles } from './functions' +include { saveFiles; } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process PEAK_PICKING { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process PEAK_PICKING { tuple val(id), val(Sample), val(Condition), file(mzml_unpicked) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML"), emit: mzml + path "*.version.txt", emit: version when: params.run_centroidisation @@ -30,5 +27,7 @@ process PEAK_PICKING { PeakPickerHiRes -in ${mzml_unpicked} \\ -out ${mzml_unpicked.baseName}.mzML \\ -algorithm:ms_levels ${params.pick_ms_levels} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf index 876af32f..b835622f 100644 --- a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -1,24 +1,39 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcnuggets 2.3.2 +def VERSION = '2.3.2' +//TODO: combine in a subflow --> when needs to be removed process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { - publishDir "${params.outdir}/class_2_bindings" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_2_bindings', publish_id:'class_2_bindings') } + + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + } else { + container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + } + input: - tuple val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) + tuple val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) output: - tuple val("$Sample"), file("*.csv") + tuple val("$Sample"), file("*.csv"), emit: csv + path "*.version.txt", emit: version when: params.include_proteins_from_vcf & params.predict_class_2 script: + """ postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} + + echo $VERSION > mhcnuggets.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf index 1a27b9ef..1219f231 100644 --- a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf @@ -3,15 +3,27 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcnuggets 2.3.2 +def VERSION = '2.3.2' + +//TODO: combine in a subflow --> when needs to be removed process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { - publishDir "${params.outdir}/class_2_bindings" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_2_bindings', publish_id:'class_2_bindings') } + + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + } else { + container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + } input: - tuple val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) + tuple val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) output: - tuple val("$Sample"), file('*.csv') + tuple val("$Sample"), file('*.csv'), emit: csv + path "*.version.txt", emit: version when: params.predict_class_2 @@ -19,5 +31,7 @@ process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { script: """ postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv + + echo $VERSION > mhcnuggets.version.txt """ } diff --git a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf index f8d44a4f..6e3c5e48 100644 --- a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf +++ b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf @@ -3,15 +3,26 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcflurry 1.4.3 +//TODO: combine in a subflow --> when needs to be removed process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { - publishDir "${params.outdir}/class_1_bindings" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_1_bindings', publish_id:'class_1_bindings') } + + conda (params.enable_conda ? "bioconda::mhcflurry=1.4.3--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcflurry:1.4.3--py_0" + } else { + container "quay.io/biocontainers/mhcflurry:1.4.3--py_0" + } + input: - tuple val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) + tuple val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv") + tuple val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv"), emit: csv + path "*.version.txt", emit: version when: params.include_proteins_from_vcf & params.predict_class_1 @@ -20,5 +31,7 @@ process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { """ mhcflurry-downloads --quiet fetch models_class1 mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv + + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf index ced4634e..2fee65eb 100644 --- a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf @@ -3,20 +3,31 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcnuggets 2.3.2 +def VERSION = '2.3.2' + +//TODO: combine in a subflow --> when needs to be removed process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + } else { + container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + } input: - tuple val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) + tuple val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) output: - tuple val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2") + tuple val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2"), emit: csv + path "*.version.txt", emit: version when: - params.include_proteins_from_vcf & params.predict_class_2 + params.include_proteins_from_vcf & params.predict_class_2 script: """ mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 + + echo $VERSION > mhcnuggets.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/process/predict_peptides_mhcflurry_class_1.nf index 44cb737e..825dd652 100644 --- a/modules/local/process/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/process/predict_peptides_mhcflurry_class_1.nf @@ -3,22 +3,34 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcflurry 1.4.3 +//TODO: combine in a subflow --> when needs to be removed process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { - publishDir "${params.outdir}/class_1_bindings" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_1_bindings', publish_id:'class_1_bindings') } + + conda (params.enable_conda ? "bioconda::mhcflurry=1.4.3--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcflurry:1.4.3--py_0" + } else { + container "quay.io/biocontainers/mhcflurry:1.4.3--py_0" + } input: - tuple val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) + tuple val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) output: - tuple val("$Sample"), file("*predicted_peptides_class_1.csv") + tuple val("$Sample"), file("*predicted_peptides_class_1.csv"), emit: csv + path "*.version.txt", emit: version when: - params.predict_class_1 + params.predict_class_1 script: """ mhcflurry-downloads --quiet fetch models_class1 mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv + + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf index ab4fb288..7bc02e72 100644 --- a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf @@ -3,20 +3,31 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcnuggets 2.3.2 +def VERSION = '2.3.2' + +//TODO: combine in a subflow --> when needs to be removed process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + } else { + container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + } input: - tuple val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) + tuple val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) output: - tuple val("$id"), val("$Sample"), file("*_predicted_peptides_class_2") + tuple val("$id"), val("$Sample"), file("*_predicted_peptides_class_2"), emit: csv + path "*.version.txt", emit: version when: - params.predict_class_2 + params.predict_class_2 script: - """ - mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 - """ + """ + mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 + + echo $VERSION > mhcnuggets.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/process/predict_possible_class_2_neoepitopes.nf index 92fb2a26..e0f89b6f 100644 --- a/modules/local/process/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/process/predict_possible_class_2_neoepitopes.nf @@ -3,24 +3,37 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and fred 2.0.6 -process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { - publishDir "${params.outdir}/" +def VERSION = '2.0.7' +//TODO: combine in a subflow --> when needs to be removed +process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { label 'process_web' + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } + + conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + } else { + container "quay.io/biocontainers/fred2:2.0.7--py_0" + } input: - tuple val(id), val(Sample), val(alleles_II), file(vcf_file) + tuple val(id), val(Sample), val(alleles_II), file(vcf_file) output: - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv"), emit: csv + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt"), emit: txt + path "*.version.txt", emit: version when: params.include_proteins_from_vcf & !params.predict_class_1 & params.predict_class_2 script: - """ - vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - """ + """ + vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv + + echo $VERSION > fred2.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/process/predict_possible_neoepitopes.nf index ec59287e..a4fc4cc5 100644 --- a/modules/local/process/predict_possible_neoepitopes.nf +++ b/modules/local/process/predict_possible_neoepitopes.nf @@ -3,24 +3,38 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +def VERSION = '2.0.7' // TODO: add python 2.7.15 and fred 2.0.6 +//TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_NEOEPITOPES { - publishDir "${params.outdir}/" - label 'process_web' + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } + + conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + } else { + container "quay.io/biocontainers/fred2:2.0.7--py_0" + } + input: - tuple val(id), val(Sample), val(alleles), file(vcf_file) + tuple val(id), val(Sample), val(alleles), file(vcf_file) output: - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv") - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt") + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv"), emit: csv + tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt"), emit: txt + path "*.version.txt", emit: version when: - params.include_proteins_from_vcf & params.predict_class_1 + params.include_proteins_from_vcf & params.predict_class_1 script: - """ - vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - """ + """ + vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.ch_software_versions + + echo $VERSION > fred2.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/predict_psms.nf b/modules/local/process/predict_psms.nf index 949b984b..85910384 100644 --- a/modules/local/process/predict_psms.nf +++ b/modules/local/process/predict_psms.nf @@ -3,22 +3,34 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcflurry 1.4.3 +//TODO: combine in a subflow --> when needs to be removed process PREDICT_PSMS { - publishDir "${params.outdir}/Intermediate_Results/" + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } + + conda (params.enable_conda ? "bioconda::mhcflurry=1.4.3--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcflurry:1.4.3--py_0" + } else { + container "quay.io/biocontainers/mhcflurry:1.4.3--py_0" + } input: - tuple val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine) + tuple val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine) output: - tuple val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML"), emit: idxml + path "*.version.txt", emit: version when: - params.refine_fdr_on_predicted_subset + params.refine_fdr_on_predicted_subset script: """ mhcflurry-downloads --quiet fetch models_class1 mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML + + mhcflurry-predict --version &> mhcflurry.version.txt """ } diff --git a/modules/local/process/predict_retention_times_of_found_peptides.nf b/modules/local/process/predict_retention_times_of_found_peptides.nf index 655cc82b..9a129363 100644 --- a/modules/local/process/predict_retention_times_of_found_peptides.nf +++ b/modules/local/process/predict_retention_times_of_found_peptides.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +20,8 @@ process PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES { tuple val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) output: - tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv") + tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv"), emit: csv + path "*.version.txt", emit: version when: params.predict_RT @@ -32,5 +33,7 @@ process PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES { -in_oligo_params ${trained_rt_param_file} \\ -in_oligo_trainset ${trained_rt_set_file} \\ -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf b/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf index a4e552a8..aefdcbc0 100644 --- a/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf +++ b/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +20,8 @@ process PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES { tuple val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) output: - tuple val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv") + tuple val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv"), emit: csv + path "*.version.txt", emit: version when: params.predict_RT @@ -32,5 +33,7 @@ process PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES { -in_oligo_params ${trained_rt_param_file_II} \\ -in_oligo_trainset ${trained_rt_set_file_II} \\ -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf index fc63420a..eff9b217 100644 --- a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -3,20 +3,31 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcnuggets 2.3.2 +def VERSION = '2.3.2' + +//TODO: combine in a subflow --> when needs to be removed process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + } else { + container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + } input: - tuple val(id), val(Sample), file(neoepitopes) + tuple val(id), val(Sample), file(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed") + tuple val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed"), emit: preprocessed + path "*.version.txt", emit: version when: - params.include_proteins_from_vcf & params.predict_class_2 + params.include_proteins_from_vcf & params.predict_class_2 script: - """ - preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed - """ + """ + preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed + + echo $VERSION > mhcnuggets.version.txt + """ } diff --git a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf index 95c8b63f..ff3e3957 100644 --- a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf @@ -3,25 +3,32 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -// TODO: add python 2.7.15 and mhcnuggets 2.3.2 +def VERSION = '2.3.2' + +//TODO: combine in a subflow --> when needs to be removed process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + } else { + container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + } input: - tuple val(id), val(Sample), file(mztab_file) + tuple val(id), val(Sample), file(mztab_file) output: - tuple val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides") - tuple val("$id"), val("$Sample"), file('peptide_to_geneID') + tuple val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides"), emit: preprocessed + tuple val("$id"), val("$Sample"), file('peptide_to_geneID'), emit: geneID + path "*.version.txt", emit: version - // emit: - // preprocessed_mhcnuggets_peptides - // peptide_to_geneID -// when: params.predict_class_2 script: - """ - preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides - """ + """ + preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides + + echo $VERSION > mhcnuggets.version.txt + """ } diff --git a/modules/local/process/quantify_identifications_targeted.nf b/modules/local/process/quantify_identifications_targeted.nf index dbbae1fb..66d513ee 100644 --- a/modules/local/process/quantify_identifications_targeted.nf +++ b/modules/local/process/quantify_identifications_targeted.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process QUANTIFY_IDENTIFICATION_TARGETED { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +20,8 @@ process QUANTIFY_IDENTIFICATION_TARGETED { tuple val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML"), emit: featurexml + path "*.version.txt", emit: version when: !params.skip_quantification @@ -32,6 +33,8 @@ process QUANTIFY_IDENTIFICATION_TARGETED { -id ${id_file_quant} \\ -out ${Sample}_${id}.featureXML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } else { """ @@ -41,6 +44,8 @@ process QUANTIFY_IDENTIFICATION_TARGETED { -svm:min_prob ${params.quantification_min_prob} \\ -out ${Sample}_${id}.featureXML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } } \ No newline at end of file diff --git a/modules/local/process/raw_file_conversion.nf b/modules/local/process/raw_file_conversion.nf index b8a722fc..aec54f21 100644 --- a/modules/local/process/raw_file_conversion.nf +++ b/modules/local/process/raw_file_conversion.nf @@ -1,19 +1,27 @@ // Import generic module functions -include { saveFiles } from './functions' +include { saveFiles; getSoftwareName } from './functions' params.options = [:] -// TODO: include the right container... currently unknown process RAW_FILE_CONVERSION { + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + input: - tuple val(id), val(Sample), val(Condition), file(rawfile) + tuple val(id), val(Sample), val(Condition), file(rawfile) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML"), emit: mzml + path "*.version.txt", emit: version script: - // TODO:(?) Change this to the FilConverted function of openMS - """ - ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML - """ + """ + ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML + + FileInfo --help &> openms.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/resolve_conflicts.nf b/modules/local/process/resolve_conflicts.nf index 24e01b9c..07133c8f 100644 --- a/modules/local/process/resolve_conflicts.nf +++ b/modules/local/process/resolve_conflicts.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process RESOLVE_CONFLICTS { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process RESOLVE_CONFLICTS { tuple val(Sample), file(consensus) output: - tuple val(Sample), file("${Sample}_resolved.consensusXML") + tuple val(Sample), file("${Sample}_resolved.consensusXML"), emit: consensusxml + path "*.version.txt", emit: version when: !params.skip_quantification @@ -30,5 +27,7 @@ process RESOLVE_CONFLICTS { IDConflictResolver -in ${consensus} \\ -out ${Sample}_resolved.consensusXML \\ -threads ${task.cpus} + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/process/resolve_found_class_2_neoepitopes.nf index 8af51f7f..87695114 100644 --- a/modules/local/process/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/process/resolve_found_class_2_neoepitopes.nf @@ -3,32 +3,36 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +def VERSION = '2.0.7' +//TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - conda (params.enable_conda ? "conda-forge::python=2.7.15" : null) - + echo true + + conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/python:2.7.15" + container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" } else { - container "quay.io/biocontainers/python:2.7.15" + container "quay.io/biocontainers/fred2:2.0.7--py_0" } - echo true - input: tuple val(id), val(Sample), file(mztab), file(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv") + tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv"), emit: csv + path "*.version.txt", emit: version when: params.include_proteins_from_vcf & params.predict_class_2 script: """ - resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 + resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 + + echo $VERSION > fred2.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/process/resolve_found_neoepitopes.nf index 4ca69116..b3469a78 100644 --- a/modules/local/process/resolve_found_neoepitopes.nf +++ b/modules/local/process/resolve_found_neoepitopes.nf @@ -3,32 +3,36 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +def VERSION = '2.0.7' +//TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - conda (params.enable_conda ? "conda-forge::python=2.7.15" : null) + echo true + conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/python:2.7.15" + container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" } else { - container "quay.io/biocontainers/python:2.7.15" + container "quay.io/biocontainers/fred2:2.0.7--py_0" } - echo true - input: tuple val(id), val(Sample), file(mztab), file(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv") + tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv"), emit: csv + path "*.version.txt", emit: version when: params.include_proteins_from_vcf & params.predict_class_1 script: """ - resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 + resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 + + echo $VERSION > fred2.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/run_percolator.nf b/modules/local/process/run_percolator.nf index ca057f19..6ea0771c 100644 --- a/modules/local/process/run_percolator.nf +++ b/modules/local/process/run_percolator.nf @@ -4,12 +4,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] process RUN_PERCOLATOR { + label 'process_medium' + publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -21,7 +22,8 @@ process RUN_PERCOLATOR { val fdr_level output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML") + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML"), emit: idxml + path "*.version.txt", emit: version if (params.klammer && params.description_correct_features == 0) { log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') @@ -42,6 +44,8 @@ process RUN_PERCOLATOR { -subset-max-train ${params.subset_max_train} \\ -doc ${params.description_correct_features} \\ -klammer + + FileInfo --help &> openms.version.txt """ } else { """ @@ -55,7 +59,9 @@ process RUN_PERCOLATOR { -enzyme no_enzyme \\ $fdr_level \\ -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ + -doc ${params.description_correct_features} + + FileInfo --help &> openms.version.txt """ } } \ No newline at end of file diff --git a/modules/local/process/run_percolator_on_predicted_subset.nf b/modules/local/process/run_percolator_on_predicted_subset.nf index 40bb5c5a..eb1bf81b 100644 --- a/modules/local/process/run_percolator_on_predicted_subset.nf +++ b/modules/local/process/run_percolator_on_predicted_subset.nf @@ -3,13 +3,13 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -21,7 +21,8 @@ process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { val fdr_level output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML") + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML"), emit: idxml + path "*.version.txt", emit: version when: params.refine_fdr_on_predicted_subset @@ -38,5 +39,7 @@ process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { -subset-max-train ${params.subset_max_train} \\ -doc ${params.description_correct_features} \\ $fdr_level + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/train_retention_time_predictor.nf b/modules/local/process/train_retention_time_predictor.nf index 18173009..5dbaaa18 100644 --- a/modules/local/process/train_retention_time_predictor.nf +++ b/modules/local/process/train_retention_time_predictor.nf @@ -1,15 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +//TODO: combine in a subflow --> when needs to be removed process TRAIN_RETENTION_TIME_PREDICTOR { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { @@ -20,7 +16,8 @@ process TRAIN_RETENTION_TIME_PREDICTOR { tuple val(id), val(Sample), file(id_files_for_rt_training) output: - tuple val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt") + tuple val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt"), emit: complete + path "*.version.txt", emit: version when: params.predict_RT @@ -32,5 +29,7 @@ process TRAIN_RETENTION_TIME_PREDICTOR { -out ${Sample}_id_files_for_rt_training.txt \\ -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt + + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index e34351dc..c05d1c3b 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -45,4 +45,5 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { emit: // Define the information that is returned by this workflow joined_mzmls_ids_quant + filter_refined_q_value = FILTER_REFINED_Q_VALUE.out } \ No newline at end of file From 5ecc72f18373b855e42e505b15231c5095be46ba Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 24 Feb 2021 08:11:39 +0100 Subject: [PATCH 008/112] Add multipackage container for fred2 --- bin/mhcflurry_predict_mztab_for_filtering.py | 2 +- modules/local/process/align_mzml_files.nf | 2 +- .../local/process/generate_proteins_from_vcf.nf | 16 +++++++++------- .../predict_possible_class_2_neoepitopes.nf | 15 +++++++++------ .../process/predict_possible_neoepitopes.nf | 14 ++++++++------ .../process/resolve_found_class_2_neoepitopes.nf | 14 +++++++++----- .../local/process/resolve_found_neoepitopes.nf | 14 +++++++++----- 7 files changed, 46 insertions(+), 31 deletions(-) diff --git a/bin/mhcflurry_predict_mztab_for_filtering.py b/bin/mhcflurry_predict_mztab_for_filtering.py index 85a2df18..740ddcab 100755 --- a/bin/mhcflurry_predict_mztab_for_filtering.py +++ b/bin/mhcflurry_predict_mztab_for_filtering.py @@ -55,7 +55,7 @@ #subprocess.call("mhcflurry-predict --peptides {p} --alleles {a} --out {o}".format(p=" ".join(seqs_new), a=" ".join(alleles), o=sys.argv[-1])) seqs_filtered=[] for allele in alleles: - print allele + print(allele) predictor = Class1AffinityPredictor.load() df_pred=predictor.predict_to_dataframe(allele=allele, peptides=seqs_new_greater_qval) seqs_filtered+=df_pred[df_pred['prediction']<=float(sys.argv[-5])]['peptide'].values.tolist() diff --git a/modules/local/process/align_mzml_files.nf b/modules/local/process/align_mzml_files.nf index 4dd58c58..5a288d8b 100644 --- a/modules/local/process/align_mzml_files.nf +++ b/modules/local/process/align_mzml_files.nf @@ -29,6 +29,6 @@ process ALIGN_MZML_FILES { -out ${Sample}_${Condition}_${id}_aligned.mzML \\ -threads ${task.cpus} - FileInfo --help &> openms.version.txt + FileInfo --help &> openms.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf index 5868f6eb..3c74aa68 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -3,7 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION = '2.0.7' +def VERSION.FRED2 = '2.0.6' +def VERSION.MHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process GENERATE_PROTEINS_FROM_VCF { @@ -11,11 +12,11 @@ process GENERATE_PROTEINS_FROM_VCF { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:meta.id) } - conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/fred2:2.0.7--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -31,11 +32,12 @@ process GENERATE_PROTEINS_FROM_VCF { when: params.include_proteins_from_vcf - - script: """ variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file} -o ${Sample}_${fasta_file.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} - echo $VERSION > ${software}.version.txt + + echo $VERSION.FRED2 > fred2.version.txt + echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/process/predict_possible_class_2_neoepitopes.nf index e0f89b6f..5fa55b50 100644 --- a/modules/local/process/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/process/predict_possible_class_2_neoepitopes.nf @@ -3,7 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION = '2.0.7' +def VERSION.FRED2 = '2.0.6' +def VERSION.MHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { @@ -11,12 +12,12 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - - conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/fred2:2.0.7--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -34,6 +35,8 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - echo $VERSION > fred2.version.txt + echo $VERSION.FRED2 > fred2.version.txt + echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/process/predict_possible_neoepitopes.nf index a4fc4cc5..e4286afb 100644 --- a/modules/local/process/predict_possible_neoepitopes.nf +++ b/modules/local/process/predict_possible_neoepitopes.nf @@ -3,8 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION = '2.0.7' -// TODO: add python 2.7.15 and fred 2.0.6 +def VERSION.FRED2 = '2.0.6' +def VERSION.MHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_NEOEPITOPES { label 'process_web' @@ -13,11 +13,11 @@ process PREDICT_POSSIBLE_NEOEPITOPES { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/fred2:2.0.7--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -35,6 +35,8 @@ process PREDICT_POSSIBLE_NEOEPITOPES { """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.ch_software_versions - echo $VERSION > fred2.version.txt + echo $VERSION.FRED2 > fred2.version.txt + echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/process/resolve_found_class_2_neoepitopes.nf index 87695114..fdb19c39 100644 --- a/modules/local/process/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/process/resolve_found_class_2_neoepitopes.nf @@ -3,7 +3,9 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION = '2.0.7' +def VERSION.FRED2 = '2.0.6' +def VERSION.MHCNUGGETS = '2.3.2' + //TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { publishDir "${params.outdir}", @@ -12,11 +14,11 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { echo true - conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/fred2:2.0.7--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -33,6 +35,8 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 - echo $VERSION > fred2.version.txt + echo $VERSION.FRED2 > fred2.version.txt + echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/process/resolve_found_neoepitopes.nf index b3469a78..b0311512 100644 --- a/modules/local/process/resolve_found_neoepitopes.nf +++ b/modules/local/process/resolve_found_neoepitopes.nf @@ -3,7 +3,9 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION = '2.0.7' +def VERSION.FRED2 = '2.0.6' +def VERSION.MHCNUGGETS = '2.3.2' + //TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_NEOEPITOPES { publishDir "${params.outdir}", @@ -12,11 +14,11 @@ process RESOLVE_FOUND_NEOEPITOPES { echo true - conda (params.enable_conda ? "bioconda::fred2=2.0.7" : null) + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fred2:2.0.7--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/fred2:2.0.7--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -33,6 +35,8 @@ process RESOLVE_FOUND_NEOEPITOPES { """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 - echo $VERSION > fred2.version.txt + echo $VERSION.FRED2 > fred2.version.txt + echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file From f6335964f97407b93849238aa60e4870c446271d Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 18 Mar 2021 12:05:22 +0000 Subject: [PATCH 009/112] Template update for nf-core/tools version 1.13 --- .github/.dockstore.yml | 1 + .github/CONTRIBUTING.md | 4 +- .github/ISSUE_TEMPLATE/bug_report.md | 2 +- .github/ISSUE_TEMPLATE/feature_request.md | 2 +- .github/PULL_REQUEST_TEMPLATE.md | 6 +- .github/workflows/awsfulltest.yml | 17 +- .github/workflows/awstest.yml | 17 +- .github/workflows/branch.yml | 7 +- .github/workflows/linting.yml | 2 +- CODE_OF_CONDUCT.md | 117 ++++- Dockerfile | 6 +- README.md | 7 +- assets/email_template.html | 1 - assets/nf-core-mhcquant_logo.png | Bin 109123 -> 17995 bytes bin/markdown_to_html.py | 0 bin/scrape_software_versions.py | 0 conf/base.config | 2 +- conf/test.config | 2 + conf/test_full.config | 2 + docs/images/nf-core-mhcquant_logo.png | Bin 109123 -> 34566 bytes docs/output.md | 4 - docs/usage.md | 12 +- lib/Headers.groovy | 43 ++ lib/NfcoreSchema.groovy | 571 ++++++++++++++++++++++ lib/nfcore_external_java_deps.jar | Bin 0 -> 2291171 bytes main.nf | 143 ++---- nextflow.config | 42 +- nextflow_schema.json | 27 +- 28 files changed, 866 insertions(+), 171 deletions(-) mode change 100755 => 100644 bin/markdown_to_html.py mode change 100755 => 100644 bin/scrape_software_versions.py create mode 100644 lib/Headers.groovy create mode 100644 lib/NfcoreSchema.groovy create mode 100644 lib/nfcore_external_java_deps.jar diff --git a/.github/.dockstore.yml b/.github/.dockstore.yml index 030138a0..191fabd2 100644 --- a/.github/.dockstore.yml +++ b/.github/.dockstore.yml @@ -3,3 +3,4 @@ version: 1.2 workflows: - subclass: nfl primaryDescriptorPath: /nextflow.config + publish: True diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index c5619b8f..bc70bebd 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -69,7 +69,7 @@ If you wish to contribute a new step, please use the following coding standards: 2. Write the process block (see below). 3. Define the output channel if needed (see below). 4. Add any new flags/options to `nextflow.config` with a default (see below). -5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build .`) +5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build .`). 6. Add any new flags/options to the help message (for integer/text parameters, print to help the corresponding `nextflow.config` parameter). 7. Add sanity checks for all relevant parameters. 8. Add any new software to the `scrape_software_versions.py` script in `bin/` and the version command to the `scrape_software_versions` process in `main.nf`. @@ -87,7 +87,7 @@ Once there, use `nf-core schema build .` to add to `nextflow_schema.json`. ### Default processes resource requirements -Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/%7B%7Bcookiecutter.name_noslash%7D%7D/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. +Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. The process resources can be passed on to the tool dynamically within the process with the `${task.cpu}` and `${task.memory}` variables in the `script:` block. diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 6d2e5ecf..380f093b 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -55,7 +55,7 @@ Have you provided the following extra information/files: ## Container engine -- Engine: +- Engine: - version: - Image tag: diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index c8b4a06a..7a90e846 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -1,6 +1,6 @@ --- name: Feature request -about: Suggest an idea for the nf-core website +about: Suggest an idea for the nf-core/mhcquant pipeline labels: enhancement --- diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 3eb38719..5386079f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -15,9 +15,9 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 09d68bb2..5edd4642 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -9,6 +9,16 @@ on: types: [completed] workflow_dispatch: + +env: + AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} + AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} + TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} + AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} + AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} + AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} + + jobs: run-awstest: name: Run AWS full tests @@ -27,13 +37,6 @@ jobs: # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command - env: - AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} - AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} - TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} - AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} - AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} - AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} run: | aws batch submit-job \ --region eu-west-1 \ diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index a544ae21..e09449a2 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -6,6 +6,16 @@ name: nf-core AWS test on: workflow_dispatch: + +env: + AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} + AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} + TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} + AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} + AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} + AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} + + jobs: run-awstest: name: Run AWS tests @@ -23,13 +33,6 @@ jobs: # TODO nf-core: You can customise CI pipeline run tests as required # For example: adding multiple test runs with different parameters # Remember that you can parallelise this by using strategy.matrix - env: - AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} - AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} - TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} - AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} - AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} - AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} run: | aws batch submit-job \ --region eu-west-1 \ diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index f3998999..f42a5305 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,7 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - { [[ ${{github.event.pull_request.head.repo.full_name}} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] + { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] # If the above check failed, post a comment on the PR explaining the failure @@ -25,11 +25,12 @@ jobs: message: | Hi @${{ github.event.pull_request.user.login }}, - It looks like this pull-request is has been made against the ${{github.event.pull_request.head.repo.full_name}} `master` branch. + It looks like this pull-request is has been made against the ${{github.event.pull_request.base.repo.full_name }} `master` branch. The `master` branch on nf-core repositories should always contain code from the latest release. - Because of this, PRs to `master` are only allowed if they come from the ${{github.event.pull_request.head.repo.full_name}} `dev` branch. + Because of this, PRs to `master` are only allowed if they come from the ${{github.event.pull_request.base.repo.full_name }} `dev` branch. You do not need to close this PR, you can change the target branch to `dev` by clicking the _"Edit"_ button at the top of this page. + Note that even after this, the test will continue to show as failing until you push a new commit. Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index bef81e61..58e281df 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -69,7 +69,7 @@ jobs: if: ${{ always() }} uses: actions/upload-artifact@v2 with: - name: linting-log-file + name: linting-logs path: | lint_log.txt lint_results.md diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md index 405fb1bf..f4fd052f 100644 --- a/CODE_OF_CONDUCT.md +++ b/CODE_OF_CONDUCT.md @@ -1,46 +1,111 @@ -# Contributor Covenant Code of Conduct +# Code of Conduct at nf-core (v1.0) ## Our Pledge -In the interest of fostering an open and welcoming environment, we as contributors and maintainers pledge to making participation in our project and our community a harassment-free experience for everyone, regardless of age, body size, disability, ethnicity, gender identity and expression, level of experience, nationality, personal appearance, race, religion, or sexual identity and orientation. +In the interest of fostering an open, collaborative, and welcoming environment, we as contributors and maintainers of nf-core, pledge to making participation in our projects and community a harassment-free experience for everyone, regardless of: -## Our Standards +- Age +- Body size +- Familial status +- Gender identity and expression +- Geographical location +- Level of experience +- Nationality and national origins +- Native language +- Physical and neurological ability +- Race or ethnicity +- Religion +- Sexual identity and orientation +- Socioeconomic status -Examples of behavior that contributes to creating a positive environment include: +Please note that the list above is alphabetised and is therefore not ranked in any order of preference or importance. -* Using welcoming and inclusive language -* Being respectful of differing viewpoints and experiences -* Gracefully accepting constructive criticism -* Focusing on what is best for the community -* Showing empathy towards other community members +## Preamble -Examples of unacceptable behavior by participants include: +> Note: This Code of Conduct (CoC) has been drafted by the nf-core Safety Officer and been edited after input from members of the nf-core team and others. "We", in this document, refers to the Safety Officer and members of the nf-core core team, both of whom are deemed to be members of the nf-core community and are therefore required to abide by this Code of Conduct. This document will amended periodically to keep it up-to-date, and in case of any dispute, the most current version will apply. -* The use of sexualized language or imagery and unwelcome sexual attention or advances -* Trolling, insulting/derogatory comments, and personal or political attacks -* Public or private harassment -* Publishing others' private information, such as a physical or electronic address, without explicit permission -* Other conduct which could reasonably be considered inappropriate in a professional setting +An up-to-date list of members of the nf-core core team can be found [here](https://nf-co.re/about). Our current safety officer is Renuka Kudva. + +nf-core is a young and growing community that welcomes contributions from anyone with a shared vision for [Open Science Policies](https://www.fosteropenscience.eu/taxonomy/term/8). Open science policies encompass inclusive behaviours and we strive to build and maintain a safe and inclusive environment for all individuals. + +We have therefore adopted this code of conduct (CoC), which we require all members of our community and attendees in nf-core events to adhere to in all our workspaces at all times. Workspaces include but are not limited to Slack, meetings on Zoom, Jitsi, YouTube live etc. + +Our CoC will be strictly enforced and the nf-core team reserve the right to exclude participants who do not comply with our guidelines from our workspaces and future nf-core activities. + +We ask all members of our community to help maintain a supportive and productive workspace and to avoid behaviours that can make individuals feel unsafe or unwelcome. Please help us maintain and uphold this CoC. + +Questions, concerns or ideas on what we can include? Contact safety [at] nf-co [dot] re ## Our Responsibilities -Project maintainers are responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behavior. +The safety officer is responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behaviour. + +The safety officer in consultation with the nf-core core team have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. + +Members of the core team or the safety officer who violate the CoC will be required to recuse themselves pending investigation. They will not have access to any reports of the violations and be subject to the same actions as others in violation of the CoC. + +## When are where does this Code of Conduct apply? + +Participation in the nf-core community is contingent on following these guidelines in all our workspaces and events. This includes but is not limited to the following listed alphabetically and therefore in no order of preference: + +- Communicating with an official project email address. +- Communicating with community members within the nf-core Slack channel. +- Participating in hackathons organised by nf-core (both online and in-person events). +- Participating in collaborative work on GitHub, Google Suite, community calls, mentorship meetings, email correspondence. +- Participating in workshops, training, and seminar series organised by nf-core (both online and in-person events). This applies to events hosted on web-based platforms such as Zoom, Jitsi, YouTube live etc. +- Representing nf-core on social media. This includes both official and personal accounts. + +## nf-core cares 😊 + +nf-core's CoC and expectations of respectful behaviours for all participants (including organisers and the nf-core team) include but are not limited to the following (listed in alphabetical order): + +- Ask for consent before sharing another community member’s personal information (including photographs) on social media. +- Be respectful of differing viewpoints and experiences. We are all here to learn from one another and a difference in opinion can present a good learning opportunity. +- Celebrate your accomplishments at events! (Get creative with your use of emojis 🎉 🥳 💯 🙌 !) +- Demonstrate empathy towards other community members. (We don’t all have the same amount of time to dedicate to nf-core. If tasks are pending, don’t hesitate to gently remind members of your team. If you are leading a task, ask for help if you feel overwhelmed.) +- Engage with and enquire after others. (This is especially important given the geographically remote nature of the nf-core community, so let’s do this the best we can) +- Focus on what is best for the team and the community. (When in doubt, ask) +- Graciously accept constructive criticism, yet be unafraid to question, deliberate, and learn. +- Introduce yourself to members of the community. (We’ve all been outsiders and we know that talking to strangers can be hard for some, but remember we’re interested in getting to know you and your visions for open science!) +- Show appreciation and **provide clear feedback**. (This is especially important because we don’t see each other in person and it can be harder to interpret subtleties. Also remember that not everyone understands a certain language to the same extent as you do, so **be clear in your communications to be kind.**) +- Take breaks when you feel like you need them. +- Using welcoming and inclusive language. (Participants are encouraged to display their chosen pronouns on Zoom or in communication on Slack.) + +## nf-core frowns on 😕 + +The following behaviours from any participants within the nf-core community (including the organisers) will be considered unacceptable under this code of conduct. Engaging or advocating for any of the following could result in expulsion from nf-core workspaces. + +- Deliberate intimidation, stalking or following and sustained disruption of communication among participants of the community. This includes hijacking shared screens through actions such as using the annotate tool in conferencing software such as Zoom. +- “Doxing” i.e. posting (or threatening to post) another person’s personal identifying information online. +- Spamming or trolling of individuals on social media. +- Use of sexual or discriminatory imagery, comments, or jokes and unwelcome sexual attention. +- Verbal and text comments that reinforce social structures of domination related to gender, gender identity and expression, sexual orientation, ability, physical appearance, body size, race, age, religion or work experience. + +### Online Trolling + +The majority of nf-core interactions and events are held online. Unfortunately, holding events online comes with the added issue of online trolling. This is unacceptable, reports of such behaviour will be taken very seriously, and perpetrators will be excluded from activities immediately. + +All community members are required to ask members of the group they are working within for explicit consent prior to taking screenshots of individuals during video calls. + +## Procedures for Reporting CoC violations -Project maintainers have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. +If someone makes you feel uncomfortable through their behaviours or actions, report it as soon as possible. -## Scope +You can reach out to members of the [nf-core core team](https://nf-co.re/about) and they will forward your concerns to the safety officer(s). -This Code of Conduct applies both within project spaces and in public spaces when an individual is representing the project or its community. Examples of representing a project or community include using an official project e-mail address, posting via an official social media account, or acting as an appointed representative at an online or offline event. Representation of a project may be further defined and clarified by project maintainers. +Issues directly concerning members of the core team will be dealt with by other members of the core team and the safety manager, and possible conflicts of interest will be taken into account. nf-core is also in discussions about having an ombudsperson, and details will be shared in due course. -## Enforcement +All reports will be handled with utmost discretion and confidentially. -Instances of abusive, harassing, or otherwise unacceptable behavior may be reported by contacting the project team on [Slack](https://nf-co.re/join/slack). The project team will review and investigate all complaints, and will respond in a way that it deems appropriate to the circumstances. The project team is obligated to maintain confidentiality with regard to the reporter of an incident. Further details of specific enforcement policies may be posted separately. +## Attribution and Acknowledgements -Project maintainers who do not follow or enforce the Code of Conduct in good faith may face temporary or permanent repercussions as determined by other members of the project's leadership. +- The [Contributor Covenant, version 1.4](http://contributor-covenant.org/version/1/4) +- The [OpenCon 2017 Code of Conduct](http://www.opencon2017.org/code_of_conduct) (CC BY 4.0 OpenCon organisers, SPARC and Right to Research Coalition) +- The [eLife innovation sprint 2020 Code of Conduct](https://sprint.elifesciences.org/code-of-conduct/) +- The [Mozilla Community Participation Guidelines v3.1](https://www.mozilla.org/en-US/about/governance/policies/participation/) (version 3.1, CC BY-SA 3.0 Mozilla) -## Attribution +## Changelog -This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4, available at [https://www.contributor-covenant.org/version/1/4/code-of-conduct/][version] +### v1.0 - March 12th, 2021 -[homepage]: https://contributor-covenant.org -[version]: https://www.contributor-covenant.org/version/1/4/code-of-conduct/ +- Complete rewrite from original [Contributor Covenant](http://contributor-covenant.org/) CoC. diff --git a/Dockerfile b/Dockerfile index c08c74ee..c5d3c082 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.12.1 +FROM nfcore/base:1.13 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" @@ -11,7 +11,3 @@ ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.0/bin:$PATH # Dump the details of the installed packages to a file for posterity RUN conda env export --name nf-core-mhcquant-1.6.0 > nf-core-mhcquant-1.6.0.yml - -# Instruct R processes to use these empty files instead of clashing with a local version -RUN touch .Rprofile -RUN touch .Renviron diff --git a/README.md b/README.md index 19516a74..3922af24 100644 --- a/README.md +++ b/README.md @@ -21,12 +21,12 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool 1. Install [`nextflow`](https://nf-co.re/usage/installation) -2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) or [`Podman`](https://podman.io/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ +2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ 3. Download the pipeline and test it on a minimal dataset with a single command: ```bash - nextflow run nf-core/mhcquant -profile test, + nextflow run nf-core/mhcquant -profile test, ``` > Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. @@ -36,7 +36,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool ```bash - nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 + nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 ``` See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available options when running the pipeline. @@ -83,7 +83,6 @@ You can cite the `nf-core` publication as follows: > Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen. > > _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x). -> ReadCube: [Full Access Link](https://rdcu.be/b1GjZ) In addition, references of tools and data used in this pipeline are as follows: diff 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command for running the pipeline is as follows: - - nextflow run nf-core/mhcquant --input '*_R{1,2}.fastq.gz' -profile docker - - Mandatory arguments: - --input [file] Path to input data (must be surrounded with quotes) - -profile [str] Configuration profile to use. Can use multiple (comma separated) - Available: conda, docker, singularity, test, awsbatch, and more - - Options: - --genome [str] Name of iGenomes reference - --single_end [bool] Specifies that the input is single-end reads - - References If not specified in the configuration file or you wish to overwrite any of the references - --fasta [file] Path to fasta reference - - Other options: - --outdir [file] The output directory where the results will be saved - --publish_dir_mode [str] Mode for publishing results in the output directory. Available: symlink, rellink, link, copy, copyNoFollow, move (Default: copy) - --email [email] Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits - --email_on_fail [email] Same as --email, except only send mail if the workflow is not successful - --max_multiqc_email_size [str] Threshold size for MultiQC report to be attached in notification email. If file generated by pipeline exceeds the threshold, it will not be attached (Default: 25MB) - -name [str] Name for the pipeline run. If not specified, Nextflow will automatically generate a random mnemonic - - AWSBatch options: - --awsqueue [str] The AWSBatch JobQueue that needs to be set when running on AWSBatch - --awsregion [str] The AWS Region for your AWS Batch job to run on - --awscli [str] Path to the AWS CLI tool - """.stripIndent() -} +log.info Headers.nf_core(workflow, params.monochrome_logs) -// Show help message +//////////////////////////////////////////////////// +/* -- PRINT HELP -- */ +////////////////////////////////////////////////////+ +def json_schema = "$projectDir/nextflow_schema.json" if (params.help) { - helpMessage() + def command = "nextflow run nf-core/mhcquant --input '*_R{1,2}.fastq.gz' -profile docker" + log.info NfcoreSchema.params_help(workflow, params, json_schema, command) exit 0 } -/* - * SET UP CONFIGURATION VARIABLES - */ +//////////////////////////////////////////////////// +/* -- VALIDATE PARAMETERS -- */ +////////////////////////////////////////////////////+ +if (params.validate_params) { + NfcoreSchema.validateParameters(params, json_schema, log) +} + +//////////////////////////////////////////////////// +/* -- Collect configuration parameters -- */ +//////////////////////////////////////////////////// // Check if genome exists in the config file if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - exit 1, "The provided genome '${params.genome}' is not available in the iGenomes file. Currently the available genomes are ${params.genomes.keySet().join(", ")}" + exit 1, "The provided genome '${params.genome}' is not available in the iGenomes file. Currently the available genomes are ${params.genomes.keySet().join(', ')}" } // TODO nf-core: Add any reference files that are needed @@ -73,22 +48,15 @@ if (params.genomes && params.genome && !params.genomes.containsKey(params.genome params.fasta = params.genome ? params.genomes[ params.genome ].fasta ?: false : false if (params.fasta) { ch_fasta = file(params.fasta, checkIfExists: true) } -// Has the run name been specified by the user? -// this has the bonus effect of catching both -name and --name -custom_runName = params.name -if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { - custom_runName = workflow.runName -} - // Check AWS batch settings if (workflow.profile.contains('awsbatch')) { // AWSBatch sanity checking - if (!params.awsqueue || !params.awsregion) exit 1, "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" + if (!params.awsqueue || !params.awsregion) exit 1, 'Specify correct --awsqueue and --awsregion parameters on AWSBatch!' // Check outdir paths to be S3 buckets if running on AWSBatch // related: https://github.com/nextflow-io/nextflow/issues/813 - if (!params.outdir.startsWith('s3:')) exit 1, "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" + if (!params.outdir.startsWith('s3:')) exit 1, 'Outdir not on S3 - specify S3 Bucket to run on AWSBatch!' // Prevent trace files to be stored on S3 since S3 does not support rolling files. - if (params.tracedir.startsWith('s3:')) exit 1, "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." + if (params.tracedir.startsWith('s3:')) exit 1, 'Specify a local tracedir or run without trace! S3 cannot be used for tracefiles.' } // Stage config files @@ -105,13 +73,13 @@ if (params.input_paths) { Channel .from(params.input_paths) .map { row -> [ row[0], [ file(row[1][0], checkIfExists: true) ] ] } - .ifEmpty { exit 1, "params.input_paths was empty - no input files supplied" } + .ifEmpty { exit 1, 'params.input_paths was empty - no input files supplied' } .into { ch_read_files_fastqc; ch_read_files_trimming } } else { Channel .from(params.input_paths) .map { row -> [ row[0], [ file(row[1][0], checkIfExists: true), file(row[1][1], checkIfExists: true) ] ] } - .ifEmpty { exit 1, "params.input_paths was empty - no input files supplied" } + .ifEmpty { exit 1, 'params.input_paths was empty - no input files supplied' } .into { ch_read_files_fastqc; ch_read_files_trimming } } } else { @@ -121,11 +89,15 @@ if (params.input_paths) { .into { ch_read_files_fastqc; ch_read_files_trimming } } +//////////////////////////////////////////////////// +/* -- PRINT PARAMETER SUMMARY -- */ +//////////////////////////////////////////////////// +log.info NfcoreSchema.params_summary_log(workflow, params, json_schema) + // Header log info -log.info nfcoreHeader() def summary = [:] if (workflow.revision) summary['Pipeline Release'] = workflow.revision -summary['Run Name'] = custom_runName ?: workflow.runName +summary['Run Name'] = workflow.runName // TODO nf-core: Report custom parameters here summary['Input'] = params.input summary['Fasta Ref'] = params.fasta @@ -152,8 +124,6 @@ if (params.email || params.email_on_fail) { summary['E-mail on failure'] = params.email_on_fail summary['MultiQC maxsize'] = params.max_multiqc_email_size } -log.info summary.collect { k,v -> "${k.padRight(18)}: $v" }.join("\n") -log.info "-\033[2m--------------------------------------------------\033[0m-" // Check the hostnames against configured profiles checkHostname() @@ -180,13 +150,13 @@ Channel.from(summary.collect{ [it.key, it.value] }) process get_software_versions { publishDir "${params.outdir}/pipeline_info", mode: params.publish_dir_mode, saveAs: { filename -> - if (filename.indexOf(".csv") > 0) filename + if (filename.indexOf('.csv') > 0) filename else null - } + } output: file 'software_versions_mqc.yaml' into ch_software_versions_yaml - file "software_versions.csv" + file 'software_versions.csv' script: // TODO nf-core: Get all tools to print their version number here @@ -207,14 +177,14 @@ process fastqc { label 'process_medium' publishDir "${params.outdir}/fastqc", mode: params.publish_dir_mode, saveAs: { filename -> - filename.indexOf(".zip") > 0 ? "zips/$filename" : "$filename" - } + filename.indexOf('.zip') > 0 ? "zips/$filename" : "$filename" + } input: set val(name), file(reads) from ch_read_files_fastqc output: - file "*_fastqc.{zip,html}" into ch_fastqc_results + file '*_fastqc.{zip,html}' into ch_fastqc_results script: """ @@ -242,8 +212,12 @@ process multiqc { file "multiqc_plots" script: - rtitle = custom_runName ? "--title \"$custom_runName\"" : '' - rfilename = custom_runName ? "--filename " + custom_runName.replaceAll('\\W','_').replaceAll('_+','_') + "_multiqc_report" : '' + rtitle = '' + rfilename = '' + if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { + rtitle = "--title \"${workflow.runName}\"" + rfilename = "--filename " + workflow.runName.replaceAll('\\W','_').replaceAll('_+','_') + "_multiqc_report" + } custom_config_file = params.multiqc_config ? "--config $mqc_custom_config" : '' // TODO nf-core: Specify which MultiQC modules to use with -m for a faster run time """ @@ -262,7 +236,7 @@ process output_documentation { file images from ch_output_docs_images output: - file "results_description.html" + file 'results_description.html' script: """ @@ -282,7 +256,7 @@ workflow.onComplete { } def email_fields = [:] email_fields['version'] = workflow.manifest.version - email_fields['runName'] = custom_runName ?: workflow.runName + email_fields['runName'] = workflow.runName email_fields['success'] = workflow.success email_fields['dateComplete'] = workflow.complete email_fields['duration'] = workflow.duration @@ -389,28 +363,9 @@ workflow.onComplete { } - -def nfcoreHeader() { - // Log colors ANSI codes - c_black = params.monochrome_logs ? '' : "\033[0;30m"; - c_blue = params.monochrome_logs ? '' : "\033[0;34m"; - c_cyan = params.monochrome_logs ? '' : "\033[0;36m"; - c_dim = params.monochrome_logs ? '' : "\033[2m"; - c_green = params.monochrome_logs ? '' : "\033[0;32m"; - c_purple = params.monochrome_logs ? '' : "\033[0;35m"; - c_reset = params.monochrome_logs ? '' : "\033[0m"; - c_white = params.monochrome_logs ? '' : "\033[0;37m"; - c_yellow = params.monochrome_logs ? '' : "\033[0;33m"; - - return """ -${c_dim}--------------------------------------------------${c_reset}- - ${c_green},--.${c_black}/${c_green},-.${c_reset} - ${c_blue} ___ __ __ __ ___ ${c_green}/,-._.--~\'${c_reset} - ${c_blue} |\\ | |__ __ / ` / \\ |__) |__ ${c_yellow}} {${c_reset} - ${c_blue} | \\| | \\__, \\__/ | \\ |___ ${c_green}\\`-._,-`-,${c_reset} - ${c_green}`._,._,\'${c_reset} - ${c_purple} nf-core/mhcquant v${workflow.manifest.version}${c_reset} - -${c_dim}--------------------------------------------------${c_reset}- - """.stripIndent() +workflow.onError { + // Print unexpected parameters - easiest is to just rerun validation + NfcoreSchema.validateParameters(params, json_schema, log) } def checkHostname() { @@ -419,15 +374,15 @@ def checkHostname() { def c_red = params.monochrome_logs ? '' : "\033[1;91m" def c_yellow_bold = params.monochrome_logs ? '' : "\033[1;93m" if (params.hostnames) { - def hostname = "hostname".execute().text.trim() + def hostname = 'hostname'.execute().text.trim() params.hostnames.each { prof, hnames -> hnames.each { hname -> if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.error "====================================================\n" + + log.error '====================================================\n' + " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + - "============================================================" + '============================================================' } } } diff --git a/nextflow.config b/nextflow.config index a342b63e..7b9b982d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -11,13 +11,13 @@ params { // Workflow flags // TODO nf-core: Specify your pipeline's command line flags genome = false - input = "data/*{1,2}.fastq.gz" + input = null + input_paths = null single_end = false outdir = './results' publish_dir_mode = 'copy' // Boilerplate options - name = false multiqc_config = false email = false email_on_fail = false @@ -34,6 +34,9 @@ params { config_profile_description = false config_profile_contact = false config_profile_url = false + validate_params = true + show_hidden_params = false + schema_ignore_params = 'genomes,input_paths' // Defaults only, expecting to be overwritten max_memory = 128.GB @@ -57,10 +60,21 @@ try { } profiles { - conda { process.conda = "$projectDir/environment.yml" } + conda { + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud = false + process.conda = "$projectDir/environment.yml" + } debug { process.beforeScript = 'echo $HOSTNAME' } docker { docker.enabled = true + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false // Avoid this error: // WARNING: Your kernel does not support swap limit capabilities or the cgroup is not mounted. Memory limited without swap. // Testing this in nf-core after discussion here https://github.com/nf-core/tools/pull/351 @@ -68,11 +82,33 @@ profiles { docker.runOptions = '-u \$(id -u):\$(id -g)' } singularity { + docker.enabled = false singularity.enabled = true + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false singularity.autoMounts = true } podman { + singularity.enabled = false + docker.enabled = false podman.enabled = true + shifter.enabled = false + charliecloud = false + } + shifter { + singularity.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = true + charliecloud.enabled = false + } + charliecloud { + singularity.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = true } test { includeConfig 'conf/test.config' } test_full { includeConfig 'conf/test_full.config' } diff --git a/nextflow_schema.json b/nextflow_schema.json index 3ba8c1d0..e2488784 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -104,12 +104,12 @@ "move" ] }, - "name": { - "type": "string", - "description": "Workflow name.", - "fa_icon": "fas fa-fingerprint", - "hidden": true, - "help_text": "A custom name for the pipeline run. Unlike the core nextflow `-name` option with one hyphen this parameter can be reused multiple times, for example if using `-resume`. Passed through to steps such as MultiQC and used for things like report filenames and titles." + "validate_params": { + "type": "boolean", + "description": "Boolean whether to validate parameters against the schema at runtime", + "default": true, + "fa_icon": "fas fa-check-square", + "hidden": true }, "email_on_fail": { "type": "string", @@ -153,6 +153,13 @@ "default": "${params.outdir}/pipeline_info", "fa_icon": "fas fa-cogs", "hidden": true + }, + "show_hidden_params": { + "type": "boolean", + "fa_icon": "far fa-eye-slash", + "description": "Show all params when using `--help`", + "hidden": true, + "help_text": "By default, parameters set as _hidden_ in the schema are not shown on the command line when a user runs with `--help`. Specifying this option will tell the pipeline to show all parameters." } } }, @@ -176,6 +183,7 @@ "description": "Maximum amount of memory that can be requested for any single job.", "default": "128.GB", "fa_icon": "fas fa-memory", + "pattern": "^[\\d\\.]+\\s*.(K|M|G|T)?B$", "hidden": true, "help_text": "Use to set an upper-limit for the memory requirement for each process. Should be a string in the format integer-unit e.g. `--max_memory '8.GB'`" }, @@ -184,6 +192,7 @@ "description": "Maximum amount of time that can be requested for any single job.", "default": "240.h", "fa_icon": "far fa-clock", + "pattern": "^[\\d\\.]+\\.*(s|m|h|d)$", "hidden": true, "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" } @@ -218,6 +227,12 @@ "hidden": true, "fa_icon": "fas fa-users-cog" }, + "config_profile_name": { + "type": "string", + "description": "Institutional config name.", + "hidden": true, + "fa_icon": "fas fa-users-cog" + }, "config_profile_description": { "type": "string", "description": "Institutional config description.", From abca6d0599f1a3c3d4bc26f12d818f017c08edca Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Fri, 19 Mar 2021 13:07:23 +0000 Subject: [PATCH 010/112] Template update for nf-core/tools version 1.13.1 --- .github/workflows/branch.yml | 12 ++++++++++-- Dockerfile | 2 +- 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index f42a5305..6f399bfa 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -23,11 +23,19 @@ jobs: uses: mshick/add-pr-comment@v1 with: message: | + ## This PR is against the `master` branch :x: + + * Do not close this PR + * Click _Edit_ and change the `base` to `dev` + * This CI test will remain failed until you push a new commit + + --- + Hi @${{ github.event.pull_request.user.login }}, - It looks like this pull-request is has been made against the ${{github.event.pull_request.base.repo.full_name }} `master` branch. + It looks like this pull-request is has been made against the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `master` branch. The `master` branch on nf-core repositories should always contain code from the latest release. - Because of this, PRs to `master` are only allowed if they come from the ${{github.event.pull_request.base.repo.full_name }} `dev` branch. + Because of this, PRs to `master` are only allowed if they come from the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `dev` branch. You do not need to close this PR, you can change the target branch to `dev` by clicking the _"Edit"_ button at the top of this page. Note that even after this, the test will continue to show as failing until you push a new commit. diff --git a/Dockerfile b/Dockerfile index c5d3c082..4f7c9c7f 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.13 +FROM nfcore/base:1.13.1 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" From 4277b81d3e6d01d05202ee41ebcda8dfb316ba64 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 22 Mar 2021 09:32:20 +0100 Subject: [PATCH 011/112] Reworking the modules to be more compact --- conf/modules.config | 20 +- main.nf | 307 +++++++++++------- modules/local/process/align_ids.nf | 36 -- modules/local/process/align_idxml_files.nf | 34 -- modules/local/process/align_mzml_files.nf | 34 -- .../process/calculate_fdr_for_id_alignment.nf | 34 -- modules/local/process/db_search_comet.nf | 59 ---- modules/local/process/export_mztab_perc.nf | 2 +- .../process/generate_proteins_from_vcf.nf | 8 +- modules/local/process/index_peptides.nf | 4 +- .../predict_possible_class_2_neoepitopes.nf | 8 +- .../process/predict_possible_neoepitopes.nf | 9 +- .../resolve_found_class_2_neoepitopes.nf | 8 +- .../process/resolve_found_neoepitopes.nf | 8 +- .../refine_fdr_on_predicted_subset.nf | 18 +- nextflow.config | 6 + 16 files changed, 251 insertions(+), 344 deletions(-) delete mode 100644 modules/local/process/align_ids.nf delete mode 100644 modules/local/process/align_idxml_files.nf delete mode 100644 modules/local/process/align_mzml_files.nf delete mode 100644 modules/local/process/calculate_fdr_for_id_alignment.nf delete mode 100644 modules/local/process/db_search_comet.nf diff --git a/conf/modules.config b/conf/modules.config index f26191e0..baa97791 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -18,11 +18,21 @@ params { modules { - 'fastqc' { - args = "--quiet" + /* + * 'fastqc' { + * args = "--quiet" + * } + * 'multiqc' { + * args = "" + *} + */ + + 'openms_map_aligner_identification' { + args = "-model:type linear -algorithm:max_rt_shift ${params.max_rt_alignment_shift}" } - 'multiqc' { - args = "" + + 'openms_comet_adapter' { + args = "-precursor_mass_tolerance ${params.precursor_mass_tolerance} -fragment_bin_tolerance ${params.fragment_mass_tolerance} -fragment_bin_offset ${params.fragment_bin_offset} -num_hits ${params.num_hits} -digest_mass_range ${params.digest_mass_range} -max_variable_mods_in_peptide ${params.number_mods} -allowed_missed_cleavages 0 -precursor_charge ${params.prec_charge} -activation_method ${params.activation_method} -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} -enzyme '${params.enzyme}' -spectrum_batch_size ${params.spectrum_batch_size}" } } -} +} \ No newline at end of file diff --git a/main.nf b/main.nf index 55024ae0..dd1d3276 100644 --- a/main.nf +++ b/main.nf @@ -28,36 +28,36 @@ if (params.help) { /* -- LOCAL PARAMETER VALUES -- */ //////////////////////////////////////////////////// // Database options -params.include_proteins_from_vcf = false -params.skip_decoy_generation = false +// params.include_proteins_from_vcf = false +// params.skip_decoy_generation = false // Mass Spectronomy data processing options -params.use_x_ions = false -params.use_z_ions = false -params.use_a_ions = false -params.use_c_ions = false -params.use_NL_ions = false -params.remove_precursor_peak = false +// params.use_x_ions = false +// params.use_z_ions = false +// params.use_a_ions = false +// params.use_c_ions = false +// params.use_NL_ions = false +// params.remove_precursor_peak = false // FDR scoring options -params.refine_fdr_on_predicted_subset = false -params.subset_affinity_threshold = 500 +// params.refine_fdr_on_predicted_subset = false +// params.subset_affinity_threshold = 500 // Quantification options -params.quantification_fdr = false -params.quantification_min_prob = 0 +// params.quantification_fdr = false +// params.quantification_min_prob = 0 // MHC affinity prediction options -params.predict_class_1 = false -params.predict_class_2 = false +// params.predict_class_1 = false +// params.predict_class_2 = false // Variant options -params.variant_reference = "GRCH38" -params.variant_annotation_style = "SNPEFF" -params.variant_indel_filter = false -params.variant_frameshift_filter = false -params.variant_snp_filter = false +// params.variant_reference = "GRCH38" +// params.variant_annotation_style = "SNPEFF" +// params.variant_indel_filter = false +// params.variant_frameshift_filter = false +// params.variant_snp_filter = false //////////////////////////////////////////////////// /* -- VALIDATE INPUTS -- */ //////////////////////////////////////////////////// @@ -168,6 +168,8 @@ NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level + + // Variants if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } @@ -177,12 +179,50 @@ if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp //////////////////////////////////////////////////// // Input fasta file -Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta } +if( params.include_proteins_from_vcf) { + println "include proteins" + Channel + .fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1],it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .set { input_fasta_vcf } + + input_fasta = Channel.empty() + input_fasta_1 = Channel.empty() + input_fasta_2 = Channel.empty() + +} else if( params.skip_decoy_generation) { + println "skip decoy" + Channel + .fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1],it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .into { input_fasta; input_fasta_1; input_fasta_2 } + + input_fasta_vcf = Channel.empty() + +} else { + println "other" + Channel + .fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1].toInteger(),it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .set { input_fasta } + + input_fasta_vcf = Channel.empty() + input_fasta_1 = Channel.empty() + input_fasta_2 = Channel.empty() + +} +// Channel +// .fromPath( params.fasta ) +// .combine( ch_samples_from_sheet ) +// .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") +// .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } +// .set { input_fasta } // Allele class 1 if( params.predict_class_1){ @@ -373,18 +413,30 @@ def hasExtension(it, extension) { it.toString().toLowerCase().endsWith(extension.toLowerCase()) } -// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) +def modules = params.modules.clone() +def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] +def openms_comet_adapter_options = modules['openms_comet_adapter'] +openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor + +// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) +// Example include {FASTQC} from './modules/fastqc.nf' addParams(option: modules['fastqc']) include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: [:] ) include { GENERATE_DECOY_DB } from './modules/local/process/generate_decoy_database' addParams( options: [:] ) include { RAW_FILE_CONVERSION } from './modules/local/process/raw_file_conversion' addParams( options: [:] ) include { PEAK_PICKING } from './modules/local/process/peak_picking' addParams( options: [:] ) -include { DB_SEARCH_COMET } from './modules/local/process/db_search_comet' addParams( options: [:] ) +// include { DB_SEARCH_COMET } from './modules/local/process/db_search_comet' addParams( options: [:] ) +include { OPENMS_COMET_ADAPTER } from './modules/local/process/openms_comet_adapter' addParams( options: openms_comet_adapter_options ) include { INDEX_PEPTIDES } from './modules/local/process/index_peptides' addParams( options: [:] ) -include { CALCULATE_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/calculate_fdr_for_id_alignment' addParams( options: [:] ) +include { OPENMS_FALSE_DISCOVERY_RATE } from './modules/local/process/openms_false_discovery_rate' addParams( options: [:] ) include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) -include { ALIGN_IDS } from './modules/local/process/align_ids' addParams( options: [:] ) -include { ALIGN_MZML_FILES } from './modules/local/process/align_mzml_files' addParams( options: [:] ) -include { ALIGN_IDXML_FILES } from './modules/local/process/align_idxml_files' addParams( options: [:] ) +include { OPENMS_MAP_ALIGNER_IDENTIFICATION } from './modules/local/process/openms_map_aligner_identification' addParams( options: openms_map_aligner_identification_options ) + +// include { ALIGN_MZML_FILES } from './modules/local/process/align_mzml_files' addParams( options: [:] ) +// include { ALIGN_IDXML_FILES } from './modules/local/process/align_idxml_files' addParams( options: [:] ) +include { + OPENMS_MAP_RT_TRANSFORMER as OPENMS_MAP_RT_TRANSFORMER_MZML + OPENMS_MAP_RT_TRANSFORMER as OPENMS_MAP_RT_TRANSFORMER_IDXML } from './modules/local/process/openms_map_rt_transformer' addParams( options: [:] ) + include { MERGE_ALIGNED_IDMXL_FILES } from './modules/local/process/merge_aligned_idxml_files' addParams( options: [:] ) include { EXTRACT_PSM_FEATURES_FOR_PERCOLATOR } from './modules/local/process/extract_psm_features_for_percolator' addParams( options: [:] ) include { RUN_PERCOLATOR } from './modules/local/process/run_percolator' addParams( options: [:] ) @@ -426,124 +478,157 @@ workflow { // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) // If specified translate variants to proteins and include in reference fasta - // TODO: request a combination of tools for the container --> FRED2, mhcflurry + ////////////////////////////////////////////////////////////////////////////////////////////// + //TODO: Make a subworkflow, proceed with the new container //TODO: change the different parameters to an options.args GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1), variant_indel_filter, variant_snp_filter, variant_frameshift_filter) // Generate reversed decoy database - GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out)) + GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out[0])) + ////////////////////////////////////////////////////////////////////////////////////////////// // Raw file conversion RAW_FILE_CONVERSION(input_raws) + + ////////////////////////////////////////////////////////////////////////////////////////////// + // TODO: create if statement, remove when from file // Optional: Run Peak Picking as Preprocessing PEAK_PICKING(input_mzmls_unpicked) // Run comet database search //TODO: change the different parameters to an options.args - DB_SEARCH_COMET(RAW_FILE_CONVERSION.out.mix(input_mzmls.mix(PEAK_PICKING.out)).join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta), by:1, remainder:true), a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) - //// Index decoy and target hits - INDEX_PEPTIDES(DB_SEARCH_COMET.out.join(GENERATE_DECOY_DB.out.decoy.mix(input_fasta), by:1)) + // DB_SEARCH_COMET(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true) , a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) + OPENMS_COMET_ADAPTER(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true)) + // Index decoy and target hits + // input_fasta.view() + // GENERATE_DECOY_DB.out[0].view() + // DB_SEARCH_COMET.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta), by:1).view() + INDEX_PEPTIDES(OPENMS_COMET_ADAPTER.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta_2), by:1)) + ////////////////////////////////////////////////////////////////////////////////////////////// // Calculate fdr for id based alignment - CALCULATE_FDR_FOR_ID_ALIGNMENT(INDEX_PEPTIDES.out) + // TODO: create if statement, remove when from file + OPENMS_FALSE_DISCOVERY_RATE(INDEX_PEPTIDES.out[0]) // Filter fdr for id based alignment - FILTER_FDR_FOR_ID_ALIGNMENT(CALCULATE_FDR_FOR_ID_ALIGNMENT.out) + FILTER_FDR_FOR_ID_ALIGNMENT(OPENMS_FALSE_DISCOVERY_RATE.out.idxml) // Compute alignment rt transformation - ALIGN_IDS(FILTER_FDR_FOR_ID_ALIGNMENT.out) - - //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out.version.ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out.version.ifEmpty(null)) + OPENMS_MAP_ALIGNER_IDENTIFICATION(FILTER_FDR_FOR_ID_ALIGNMENT.out.idxml) + + // TODO: resolve the ugly-ness + //ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out[1].first().ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(RAW_FILE_CONVERSION.out[1].first().ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(PEAK_PICKING.out[1].first().ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(DB_SEARCH_COMET.out[1].first().ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(INDEX_PEPTIDES.out[1].first().ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(FILTER_FDR_FOR_ID_ALIGNMENT.out[1].first().ifEmpty(null)) + //ch_software_versions = ch_software_versions.mix(OPENMS_MAP_ALIGNER_IDENTIFICATION.out[1].first().ifEmpty(null)) // Intermediate Step to join RT transformation files with mzml and idxml channels if(!params.skip_quantification) { input_mzmls - .mix(RAW_FILE_CONVERSION.out) - .mix(PEAK_PICKING.out) + .mix(RAW_FILE_CONVERSION.out.mzml) + .mix(PEAK_PICKING.out.mzml) .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .join(OPENMS_MAP_ALIGNER_IDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) .set{joined_trafos_mzmls} - - INDEX_PEPTIDES.out + + INDEX_PEPTIDES.out.idxml .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(ALIGN_IDS.out.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .join(OPENMS_MAP_ALIGNER_IDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) .set{joined_trafos_ids} - + id_files_idx_original = Channel.empty() } else { joined_trafos_mzmls = Channel.empty() joined_trafos_ids = Channel.empty() - id_files_idx_original = INDEX_PEPTIDES.out + id_files_idx_original = INDEX_PEPTIDES.out.idxml } + // Align mzML files using trafoXMLs - ALIGN_MZML_FILES(joined_trafos_mzmls) + OPENMS_MAP_RT_TRANSFORMER_MZML(joined_trafos_mzmls) // Align unfiltered idXMLfiles using trafoXMLs - ALIGN_IDXML_FILES(joined_trafos_ids) + OPENMS_MAP_RT_TRANSFORMER_IDXML(joined_trafos_ids) + ////////////////////////////////////////////////////////////////////////////////////////////// + // Merge aligned idXMLfiles - MERGE_ALIGNED_IDMXL_FILES(ALIGN_IDXML_FILES.out.mix(id_files_idx_original).groupTuple(by: 1)) + MERGE_ALIGNED_IDMXL_FILES(OPENMS_MAP_RT_TRANSFORMER_IDXML.out[0].mix(id_files_idx_original).groupTuple(by: 1)) // Extract PSM features for Percolator - EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out) + EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out.idxml) // Run Percolator - RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, fdr_level) + RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out.idxml, fdr_level) // Filter by percolator q-value - FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset + FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out.idxml) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset + /////////////////////////////////////////////////////////////////////////////////////////// // Refine_fdr_on_predicted_subset - //TODO: change the different parameters to an options.args - REFINE_FDR_ON_PREDICTED_SUBSET ( - FILTER_BY_Q_VALUE.out, - EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out, - peptides_class_1_alleles, - fdr_level, - FILTER_FDR_FOR_ID_ALIGNMENT.out, - ALIGN_MZML_FILES.out - ) - - joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out.joined_mzmls_ids_quant - + // TODO: change the different parameters to an options.args + //if ( params.refine_fdr_on_predicted_subset) { + REFINE_FDR_ON_PREDICTED_SUBSET ( + FILTER_BY_Q_VALUE.out[0], + EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out[0], + peptides_class_1_alleles, + fdr_level, + FILTER_FDR_FOR_ID_ALIGNMENT.out[0], + OPENMS_MAP_RT_TRANSFORMER_MZML.out[0] + ) + // TODO: What if there is no REFINE_FDR_ON_PREDICTED_SUBSET output + joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] + // } + ////////////////////////////////////////////////////////////////////////////////////////////// + //////////////////////////////////////////////////////////////////////////////////////////////// + // TODO: create if statement, remove when from file // Quantify identifications using targeted feature extraction QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) // Link extracted features - LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.groupTuple(by:1)) + LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.featurexml.groupTuple(by:1)) // Resolve conflicting ids matching to the same feature - RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out) - // Export all information as text to csv - EXPORT_TEXT(RESOLVE_CONFLICTS.out) - // Export all information as mzTab - EXPORT_MZTAB(RESOLVE_CONFLICTS.out) - - ////////////////////////////////////////////////////////////////////////////////////////////// + RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out.consensusxml) + ////////////////////////////////////////////////////////////////////////////////////////////////// +// + //// Export all information as text to csv + //EXPORT_TEXT(RESOLVE_CONFLICTS.out.consensusxml) + //// Export all information as mzTab +// +// + //RESOLVE_CONFLICTS.out.consensusxml.view() + //EXPORT_MZTAB(RESOLVE_CONFLICTS.out.consensusxml) + + ////////////////////////////////////////////////////////////////////////////////////////////// + + //// TODO: Make a subworkflow, proceed with the new container + //// START: + //// If specified predict peptides using MHCFlurry + //PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.mztab.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope + //// Preprocess found peptides for MHCNuggets prediction class 2 + //PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out.mztab) // Note for replacement epytope + //// Predict found peptides using MHCNuggets class 2 + //PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope + //// Postprocess predicted MHCNuggets peptides class 2 + //POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) // Note for replacement epytope +// + //// Predict all possible neoepitopes from vcf + //PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope + //// Predict all possible class 2 neoepitopes from vcf + //PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope + //// Resolve found neoepitopes + //RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + //// Resolve found class 2 neoepitopes + //RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + //// Predict class 1 neoepitopes MHCFlurry + //PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) // Note for replacement epytope + //// Preprocess resolved neoepitopes in a format that MHCNuggets understands + //PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) // Note for replacement epytope + //// Predict class 2 MHCNuggets + //PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) // Note for replacement epytope + //// Class 2 MHCNuggets Postprocessing + //POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) // Note for replacement epytope +// + //// Train Retention Times Predictor + //TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value)) + //// Retention Times Predictor Found Peptides + //PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value).join(TRAIN_RETENTION_TIME_PREDICTOR.out.complete, by:[0,1])) + //// Retention Times Predictor possible Neoepitopes + //PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out.complete, by:[0,1])) + //// END +// - // TODO: Make a subworkflow, proceed with the new container - // START: - // If specified predict peptides using MHCFlurry - PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope - // Preprocess found peptides for MHCNuggets prediction class 2 - PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out) // Note for replacement epytope - // Predict found peptides using MHCNuggets class 2 - PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope - // Postprocess predicted MHCNuggets peptides class 2 - POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) // Note for replacement epytope - - // Predict all possible neoepitopes from vcf - PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope - // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope - // Resolve found neoepitopes - RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Predict class 1 neoepitopes MHCFlurry - PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out, by:1)) // Note for replacement epytope - // Preprocess resolved neoepitopes in a format that MHCNuggets understands - PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out) // Note for replacement epytope - // Predict class 2 MHCNuggets - PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.join(peptides_class_2_alleles, by:1)) // Note for replacement epytope - // Class 2 MHCNuggets Postprocessing - POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out, by:1)) // Note for replacement epytope - - // Train Retention Times Predictor - TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value)) - // Retention Times Predictor Found Peptides - PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) - // Retention Times Predictor possible Neoepitopes - PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out, by:[0,1])) - // END } //////////////////////////////////////////////////// diff --git a/modules/local/process/align_ids.nf b/modules/local/process/align_ids.nf deleted file mode 100644 index 9b12208b..00000000 --- a/modules/local/process/align_ids.nf +++ /dev/null @@ -1,36 +0,0 @@ -// Import generic module functions -include { initOptions } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process ALIGN_IDS { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_names) - - output: - tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml - path "*.version.txt", +emit: version - - when: - !params.skip_quantification - - script: - def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') - - """ - MapAlignerIdentification -in $id_names \\ - -trafo_out $out_names \\ - -model:type linear \\ - -algorithm:max_rt_shift ${params.max_rt_alignment_shift} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/align_idxml_files.nf b/modules/local/process/align_idxml_files.nf deleted file mode 100644 index c9f99915..00000000 --- a/modules/local/process/align_idxml_files.nf +++ /dev/null @@ -1,34 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process ALIGN_IDXML_FILES { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML"), emit: idxml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - """ - MapRTTransformer -in ${idxml_file_align} \\ - -trafo_in ${idxml_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/align_mzml_files.nf b/modules/local/process/align_mzml_files.nf deleted file mode 100644 index 5a288d8b..00000000 --- a/modules/local/process/align_mzml_files.nf +++ /dev/null @@ -1,34 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process ALIGN_MZML_FILES { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML"), emit: mzml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - """ - MapRTTransformer -in ${mzml_file_align} \\ - -trafo_in ${id_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_aligned.mzML \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/calculate_fdr_for_id_alignment.nf b/modules/local/process/calculate_fdr_for_id_alignment.nf deleted file mode 100644 index 71c4ebf3..00000000 --- a/modules/local/process/calculate_fdr_for_id_alignment.nf +++ /dev/null @@ -1,34 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process CALCULATE_FDR_FOR_ID_ALIGNMENT { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_file_idx) - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - """ - FalseDiscoveryRate -in ${id_file_idx} \\ - -protein 'false' \\ - -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/db_search_comet.nf b/modules/local/process/db_search_comet.nf deleted file mode 100644 index 0e6888ff..00000000 --- a/modules/local/process/db_search_comet.nf +++ /dev/null @@ -1,59 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] -def options = initOptions(params.options) - -process DB_SEARCH_COMET { - tag "${Sample}" - label 'process_medium_long' - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) - val a_ions - val c_ions - val x_ions - val z_ions - val NL_ions - val rm_precursor - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML"), emit: idxml - path "*.version.txt", emit: version - - script: - """ - CometAdapter -in ${mzml_file} \\ - -out ${Sample}_${Condition}_${id}.idXML \\ - -threads ${task.cpus} \\ - -database ${fasta_decoy} \\ - -precursor_mass_tolerance ${params.precursor_mass_tolerance} \\ - -fragment_bin_tolerance ${params.fragment_mass_tolerance} \\ - -fragment_bin_offset ${params.fragment_bin_offset} \\ - -num_hits ${params.num_hits} \\ - -digest_mass_range ${params.digest_mass_range} \\ - -max_variable_mods_in_peptide ${params.number_mods} \\ - -allowed_missed_cleavages 0 \\ - -precursor_charge ${params.prec_charge} \\ - -activation_method ${params.activation_method} \\ - -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } \\ - -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} \\ - -enzyme '${params.enzyme}' \\ - -spectrum_batch_size ${params.spectrum_batch_size} \\ - $a_ions \\ - $c_ions \\ - $x_ions \\ - $z_ions \\ - $NL_ions \\ - $rm_precursor - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/export_mztab_perc.nf b/modules/local/process/export_mztab_perc.nf index 3f9252b4..a6e609bb 100644 --- a/modules/local/process/export_mztab_perc.nf +++ b/modules/local/process/export_mztab_perc.nf @@ -20,7 +20,7 @@ process EXPORT_MZTAB_PERC { tuple val(id), val(Sample), file(percolator_mztab) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.mzTab"), emit: mztab + tuple val("$id"), val("$Sample"), file("*.mzTab"), emit: mztab path "*.version.txt", emit: version when: diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf index 3c74aa68..fee2b173 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -3,8 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION.FRED2 = '2.0.6' -def VERSION.MHCNUGGETS = '2.3.2' +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process GENERATE_PROTEINS_FROM_VCF { @@ -36,8 +36,8 @@ process GENERATE_PROTEINS_FROM_VCF { """ variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file} -o ${Sample}_${fasta_file.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} - echo $VERSION.FRED2 > fred2.version.txt - echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/index_peptides.nf b/modules/local/process/index_peptides.nf index 8b1bbaa1..1cab62b0 100644 --- a/modules/local/process/index_peptides.nf +++ b/modules/local/process/index_peptides.nf @@ -3,6 +3,8 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +def VERSION = '2.5.0' + process INDEX_PEPTIDES { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) @@ -28,7 +30,7 @@ process INDEX_PEPTIDES { -decoy_string DECOY \\ -enzyme:specificity none - FileInfo --help &> openms.version.txt + echo $VERSION > openms.version.txt """ } diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/process/predict_possible_class_2_neoepitopes.nf index 5fa55b50..9be62849 100644 --- a/modules/local/process/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/process/predict_possible_class_2_neoepitopes.nf @@ -3,8 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION.FRED2 = '2.0.6' -def VERSION.MHCNUGGETS = '2.3.2' +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { @@ -35,8 +35,8 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - echo $VERSION.FRED2 > fred2.version.txt - echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/process/predict_possible_neoepitopes.nf index e4286afb..694060ba 100644 --- a/modules/local/process/predict_possible_neoepitopes.nf +++ b/modules/local/process/predict_possible_neoepitopes.nf @@ -3,8 +3,9 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION.FRED2 = '2.0.6' -def VERSION.MHCNUGGETS = '2.3.2' +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' + //TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_NEOEPITOPES { label 'process_web' @@ -35,8 +36,8 @@ process PREDICT_POSSIBLE_NEOEPITOPES { """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.ch_software_versions - echo $VERSION.FRED2 > fred2.version.txt - echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/process/resolve_found_class_2_neoepitopes.nf index fdb19c39..60d64a13 100644 --- a/modules/local/process/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/process/resolve_found_class_2_neoepitopes.nf @@ -3,8 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION.FRED2 = '2.0.6' -def VERSION.MHCNUGGETS = '2.3.2' +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { @@ -35,8 +35,8 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 - echo $VERSION.FRED2 > fred2.version.txt - echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/process/resolve_found_neoepitopes.nf index b0311512..f4df9468 100644 --- a/modules/local/process/resolve_found_neoepitopes.nf +++ b/modules/local/process/resolve_found_neoepitopes.nf @@ -3,8 +3,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -def VERSION.FRED2 = '2.0.6' -def VERSION.MHCNUGGETS = '2.3.2' +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' //TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_NEOEPITOPES { @@ -35,8 +35,8 @@ process RESOLVE_FOUND_NEOEPITOPES { """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 - echo $VERSION.FRED2 > fred2.version.txt - echo $VERSION.MHCNUGGETS > mhcnuggets.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index c05d1c3b..58809ab9 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -28,22 +28,22 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { // Export psm results as mztab EXPORT_MZTAB_PSM(psm_features) // Predict psm results using mhcflurry to shrink search space - PREDICT_PSMS(EXPORT_MZTAB_PERC.out.join(EXPORT_MZTAB_PSM.out, by:[0,1]).combine(classI_alleles, by:1) ) + PREDICT_PSMS(EXPORT_MZTAB_PERC.out.mztab.join(EXPORT_MZTAB_PSM.out.mztab, by:[0,1]).combine(classI_alleles, by:1) ) // Filter psm results by shrinked search space - FILTER_PSMS_BY_PREDICTIONS(psm_features, PREDICT_PSMS.out) + FILTER_PSMS_BY_PREDICTIONS(psm_features, PREDICT_PSMS.out.idxml) // Recompute percolator fdr on shrinked search space - RUN_PERCOLATOR_ON_PREDICTED_SUBSET(FILTER_PSMS_BY_PREDICTIONS.out, fdr_level) + RUN_PERCOLATOR_ON_PREDICTED_SUBSET(FILTER_PSMS_BY_PREDICTIONS.out.idxml, fdr_level) // Filter results by refined fdr - FILTER_REFINED_Q_VALUE(RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out) + FILTER_REFINED_Q_VALUE(RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out.idxml) filtered_ids - .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} - .join(aligned_mzml_files, by: [0,1,2]) - .combine(filtered_perc_output.mix(FILTER_REFINED_Q_VALUE.out), by:1) - .set{joined_mzmls_ids_quant} + .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} + .join(aligned_mzml_files, by: [0,1,2]) + .combine(filtered_perc_output.mix(FILTER_REFINED_Q_VALUE.out.idxml), by:1) + .set{joined_mzmls_ids_quant} emit: // Define the information that is returned by this workflow joined_mzmls_ids_quant - filter_refined_q_value = FILTER_REFINED_Q_VALUE.out + filter_refined_q_value = FILTER_REFINED_Q_VALUE.out.idxml } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index a0e89e66..6399b76e 100644 --- a/nextflow.config +++ b/nextflow.config @@ -38,6 +38,8 @@ params { refine_fdr_on_predicted_subset = false subset_affinity_threshold = 500 include_proteins_from_vcf = false + skip_decoy_generation = false + subset_affinity_threshold = 500 variant_reference = "GRCH38" variant_annotation_style = "SNPEFF" variant_indel_filter = false @@ -80,6 +82,7 @@ params { remove_precursor_peak = false skip_quantification = false quantification_fdr = false + quantification_min_prob = 0 // Options: AWSBatch clusterOptions = false @@ -102,6 +105,9 @@ process.container = 'nfcore/mhcquant:1.6.0' // Load base.config by default for all pipelines includeConfig 'conf/base.config' +// Load modules.config for DSL2 module specific options +includeConfig 'conf/modules.config' + // Load nf-core custom profiles from different Institutions try { includeConfig "${params.custom_config_base}/nfcore_custom.config" From b9decddf3e685bf0f76439ce7339f2b71c5ecbd5 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 12:59:00 +0100 Subject: [PATCH 012/112] fixes --- CHANGELOG.md | 1 - docs/output.md | 8 -------- docs/usage.md | 56 +++++++++++++++++++++----------------------------- 3 files changed, 23 insertions(+), 42 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 4fd20b22..c4a6583c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,7 +9,6 @@ - Added full size AWS test profile - Included new parameters for Neutral loss and precursor ion inclusion - ### `Fixed` - Changed trigger for AWS tests diff --git a/docs/output.md b/docs/output.md index e910c435..dee9dcc0 100644 --- a/docs/output.md +++ b/docs/output.md @@ -82,15 +82,7 @@ peptide sequence geneID ``` ## vcf_neoepitopes - -<<<<<<< HEAD csv file listing theoretically possible neoepitope sequences: -======= -* `multiqc/` - * `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. - * `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. - * `multiqc_plots/`: directory containing static images from the report in various formats. ->>>>>>> abca6d0599f1a3c3d4bc26f12d818f017c08edca ```bash Sequence Antigen ID Variants diff --git a/docs/usage.md b/docs/usage.md index c8a98cb3..a9379ee0 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -1,6 +1,5 @@ # nf-core/mhcquant: Usage -<<<<<<< HEAD ## Table of contents * [Table of contents](#table-of-contents) @@ -12,11 +11,10 @@ * [`-profile`](#-profile) * [`-resume`](#-resume) * [`-c`](#-c) -======= + ## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) > _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ ->>>>>>> abca6d0599f1a3c3d4bc26f12d818f017c08edca ## Introduction @@ -67,6 +65,26 @@ This version number will be logged in reports when you run the pipeline, so that > **NB:** These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen). +Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with an error code of `143` (exceeded requested resources) it will automatically resubmit with higher requests (2 x original, then 3 x original). If it still fails after three times then the pipeline is stopped. + +Whilst these default requirements will hopefully work for most people with most data, you may find that you want to customise the compute resources that the pipeline requests. You can do this by creating a custom config file. For example, to give the workflow process `star` 32GB of memory, you could use the following config: + +```nextflow +process { + withName: star { + memory = 32.GB + } +} +``` + +To find the exact name of a process you wish to modify the compute resources, check the live-status of a nextflow run displayed on your terminal or check the nextflow error for a line like so: `Error executing process > 'bwa'`. In this case the name to specify in the custom config file is `bwa`. + +See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. + +If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. + +If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). + ### `-profile` Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. @@ -111,30 +129,9 @@ Specify this when restarting a pipeline. Nextflow will used cached results from You can also supply a run name to resume a specific run: `-resume [run-name]`. Use the `nextflow log` command to show previous run names. -**NB:** Single hyphen (core Nextflow option) - -<<<<<<< HEAD ### `-c` -======= -Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with an error code of `143` (exceeded requested resources) it will automatically resubmit with higher requests (2 x original, then 3 x original). If it still fails after three times then the pipeline is stopped. -Whilst these default requirements will hopefully work for most people with most data, you may find that you want to customise the compute resources that the pipeline requests. You can do this by creating a custom config file. For example, to give the workflow process `star` 32GB of memory, you could use the following config: - -```nextflow -process { - withName: star { - memory = 32.GB - } -} -``` - -To find the exact name of a process you wish to modify the compute resources, check the live-status of a nextflow run displayed on your terminal or check the nextflow error for a line like so: `Error executing process > 'bwa'`. In this case the name to specify in the custom config file is `bwa`. - -See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. - -If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. - -If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). +Specify the path to a specific config file (this is a core NextFlow command). ### Running in the background @@ -143,11 +140,4 @@ Nextflow handles job submissions and supervises the running jobs. The Nextflow p The Nextflow `-bg` flag launches Nextflow in the background, detached from your terminal so that the workflow does not stop if you log out of your session. The logs are saved to a file. Alternatively, you can use `screen` / `tmux` or similar tool to create a detached session which you can log back into at a later time. -Some HPC setups also allow you to run nextflow within a cluster job submitted your job scheduler (from where it submits more jobs). ->>>>>>> abca6d0599f1a3c3d4bc26f12d818f017c08edca - -Specify the path to a specific config file (this is a core NextFlow command). - -**NB:** Single hyphen (core Nextflow option) - -Note - you can use this to override pipeline defaults. +Some HPC setups also allow you to run nextflow within a cluster job submitted your job scheduler (from where it submits more jobs). \ No newline at end of file From 3ed7b53fd0070d53ad10b37a7b00a60d68fa1ffe Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 13:03:18 +0100 Subject: [PATCH 013/112] fixes --- docs/output.md | 1 + docs/usage.md | 2 +- 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/docs/output.md b/docs/output.md index dee9dcc0..af135d09 100644 --- a/docs/output.md +++ b/docs/output.md @@ -82,6 +82,7 @@ peptide sequence geneID ``` ## vcf_neoepitopes + csv file listing theoretically possible neoepitope sequences: ```bash diff --git a/docs/usage.md b/docs/usage.md index a9379ee0..1b7f3ef2 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -140,4 +140,4 @@ Nextflow handles job submissions and supervises the running jobs. The Nextflow p The Nextflow `-bg` flag launches Nextflow in the background, detached from your terminal so that the workflow does not stop if you log out of your session. The logs are saved to a file. Alternatively, you can use `screen` / `tmux` or similar tool to create a detached session which you can log back into at a later time. -Some HPC setups also allow you to run nextflow within a cluster job submitted your job scheduler (from where it submits more jobs). \ No newline at end of file +Some HPC setups also allow you to run nextflow within a cluster job submitted your job scheduler (from where it submits more jobs). From 3992067ea02171642dcd1b24c7f701fc20d848f8 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 14:05:25 +0100 Subject: [PATCH 014/112] fixes --- conf/base.config | 5 +---- conf/test.config | 11 ----------- conf/test_full.config | 11 ----------- 3 files changed, 1 insertion(+), 26 deletions(-) diff --git a/conf/base.config b/conf/base.config index ab6e9d7f..dc3d4c15 100644 --- a/conf/base.config +++ b/conf/base.config @@ -44,7 +44,6 @@ process { withName:get_software_versions { cache = false } -<<<<<<< HEAD } params { @@ -52,7 +51,5 @@ params { max_memory = 128.GB max_cpus = 12 max_time = 240.h -======= - ->>>>>>> abca6d0599f1a3c3d4bc26f12d818f017c08edca } + diff --git a/conf/test.config b/conf/test.config index 8602a229..a175c443 100644 --- a/conf/test.config +++ b/conf/test.config @@ -16,19 +16,8 @@ params { max_time = 48.h // Input data -<<<<<<< HEAD fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/test.fasta' input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/sample_sheet.tsv' allele_sheet = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/allele_sheet.tsv' -======= - // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets - // TODO nf-core: Give any required params for the test so that command line flags are not needed - single_end = false - input_paths = [ - ['Testdata', ['https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R1.tiny.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R2.tiny.fastq.gz']], - ['SRR389222', ['https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub1.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub2.fastq.gz']] - ] - // Ignore `--input` as otherwise the parameter validation will throw an error schema_ignore_params = 'genomes,input_paths,input' ->>>>>>> abca6d0599f1a3c3d4bc26f12d818f017c08edca } diff --git a/conf/test_full.config b/conf/test_full.config index ef75372f..97949364 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -11,23 +11,12 @@ params { config_profile_name = 'Full test profile' config_profile_description = 'Full test dataset to check pipeline function' -<<<<<<< HEAD predict_class_1 = true // Input data fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/test.fasta' input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/sample_sheet_full.tsv' allele_sheet = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/allele_sheet_full.tsv' -======= - // Input data for full size test - // TODO nf-core: Specify the paths to your full test data ( on nf-core/test-datasets or directly in repositories, e.g. SRA) - // TODO nf-core: Give any required params for the test so that command line flags are not needed - single_end = false - input_paths = [ - ['Testdata', ['https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R1.tiny.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R2.tiny.fastq.gz']], - ['SRR389222', ['https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub1.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub2.fastq.gz']] - ] // Ignore `--input` as otherwise the parameter validation will throw an error schema_ignore_params = 'genomes,input_paths,input' ->>>>>>> abca6d0599f1a3c3d4bc26f12d818f017c08edca } From dedcb7add627a0efa5e0a070862e75efb87231f9 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 14:21:12 +0100 Subject: [PATCH 015/112] change version to dev --- .github/workflows/ci.yml | 2 +- Dockerfile | 4 ++-- environment.yml | 2 +- nextflow.config | 4 ++-- 4 files changed, 6 insertions(+), 6 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 3682c32c..e9a5f848 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -40,7 +40,7 @@ jobs: if: ${{ !env.MATCHED_FILES }} run: | docker pull nfcore/mhcquant:dev - docker tag nfcore/mhcquant:dev nfcore/mhcquant:1.6.0 + docker tag nfcore/mhcquant:dev nfcore/mhcquant:dev - name: Install Nextflow env: diff --git a/Dockerfile b/Dockerfile index c7c2e20c..aabfc8e2 100644 --- a/Dockerfile +++ b/Dockerfile @@ -7,10 +7,10 @@ COPY environment.yml / RUN conda env create --quiet -f /environment.yml && conda clean -a # Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.0/bin:$PATH +ENV PATH /opt/conda/envs/nf-core-mhcquant-dev/bin:$PATH # Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-1.6.0 > nf-core-mhcquant-1.6.0.yml +RUN conda env export --name nf-core-mhcquant-dev > nf-core-mhcquant-dev.yml # Instruct R processes to use these empty files instead of clashing with a local version RUN touch .Rprofile diff --git a/environment.yml b/environment.yml index a4accc2a..3343509d 100644 --- a/environment.yml +++ b/environment.yml @@ -1,6 +1,6 @@ # You can use this file to create a conda environment for this pipeline: # conda env create -f environment.yml -name: nf-core-mhcquant-1.6.0 +name: nf-core-mhcquant-dev channels: - conda-forge - bioconda diff --git a/nextflow.config b/nextflow.config index 938ac3cd..a83b6a2f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -110,7 +110,7 @@ params { // Container slug. Stable releases should specify release tag! // Developmental code should specify :dev -process.container = 'nfcore/mhcquant:1.6.0' +process.container = 'nfcore/mhcquant:dev' // Load base.config by default for all pipelines includeConfig 'conf/base.config' @@ -217,7 +217,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '1.6.0' + version = 'dev' } // Function to ensure that resource requirements don't go beyond From 582eeffcd0984c58e33c922cf3f4b3a808253074 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 14:25:51 +0100 Subject: [PATCH 016/112] rm config_profile_name --- nextflow_schema.json | 4 ---- 1 file changed, 4 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 7235e6ea..b3641a9e 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -579,10 +579,6 @@ "include_proteins_from_vcf": { "type": "string" }, - "config_profile_name": { - "type": "string", - "default": "Full test profile" - }, "igenomes_base": { "type": "string", "default": "s3://ngi-igenomes/igenomes/" From f4196fab17222e841971e9f958d79206bc9ce9b1 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 14:38:55 +0100 Subject: [PATCH 017/112] final schema and lincence fixes --- LICENSE | 2 +- nextflow.config | 4 +--- nextflow_schema.json | 7 ++++++- 3 files changed, 8 insertions(+), 5 deletions(-) diff --git a/LICENSE b/LICENSE index 8dc4eec5..dcab23b0 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) Leon Bichmann, Lukas Heumos, Alexander Peltzer +Copyright (c) Leon Bichmann Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/nextflow.config b/nextflow.config index a83b6a2f..ec78b090 100644 --- a/nextflow.config +++ b/nextflow.config @@ -10,16 +10,14 @@ params { // Workflow flags // TODO nf-core: Specify your pipeline's command line flags - genome = false input = null input_paths = null - single_end = false outdir = './results' publish_dir_mode = 'copy' // Boilerplate options - multiqc_config = false name = false + multiqc_config = false email = false email_on_fail = false plaintext_email = false diff --git a/nextflow_schema.json b/nextflow_schema.json index b3641a9e..d1051113 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -32,6 +32,11 @@ "fa_icon": "fas fa-envelope", "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" + }, + "name": { + "type": "string", + "description": "Specify a custom name for the workflow run", + "fa_icon": "far fa-address-card" } } }, @@ -230,7 +235,7 @@ }, "subset_affinity_threshold": { "type": "integer", - "default": "500", + "default": 500, "description": "Affinity threshold (nM) used to define binders for PSM subset selection in the FDR refinement procedure" }, "description_correct_features": { From 1f48e6cd891028834c41884594c634c8e82475cd Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 16:21:37 +0100 Subject: [PATCH 018/112] fix add missing bracket --- main.nf | 83 ++------------------------------------------------------- 1 file changed, 2 insertions(+), 81 deletions(-) diff --git a/main.nf b/main.nf index 94ba2244..c08913cd 100644 --- a/main.nf +++ b/main.nf @@ -10,86 +10,6 @@ ---------------------------------------------------------------------------------------- */ -def helpMessage() { - log.info nfcoreHeader() - log.info""" - - Usage: - - The typical command for running the pipeline is as follows: - - nextflow run nf-core/mhcquant --input 'sample_sheet.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset -profile standard,docker - - Mandatory arguments: - --input [file] Path to sample sheet (specifying raw or mzml files) - --fasta [file] Path to Fasta reference - -profile [str] Configuration profile to use. Can use multiple (comma separated) - Available: docker, singularity, test, awsbatch and more - Mass Spectrometry Search: - --peptide_min_length [int] Minimum peptide length for filtering - --peptide_max_length [int] Maximum peptide length for filtering - --precursor_mass_tolerance [int Mass tolerance of precursor mass (ppm) - --fragment_mass_tolerance [int] Mass tolerance of fragment mass bin (ppm) - --fragment_bin_offset [int] Offset of fragment mass bin (Comet specific parameter) - --use_x_ions [bool] Use x ions for spectral matching in addition - --use_z_ions [bool] Use z ions for spectral matching in addition - --use_a_ions [bool] Use a ions for spectral matching in addition - --use_c_ions [bool] Use c ions for spectral matching in addition - --use_NL_ions [bool] Use NL ions for spectral matching in addition - --remove_precursor_peak [bool] Remove the precursor peak from the MS2 spectra - --fdr_threshold [int] Threshold for FDR filtering - --fdr_level [str] Level of FDR calculation ('peptide-level-fdrs', 'psm-level-fdrs', 'protein-level-fdrs') - --digest_mass_range [int] Mass range of peptides considered for matching - --activation_method [str] Fragmentation method ('ALL', 'CID', 'ECD', 'ETD', 'PQD', 'HCD', 'IRMPD') - --enzyme [str] Enzymatic cleavage ('unspecific cleavage', 'Trypsin', see OpenMS enzymes) - --number_mods [int] Maximum number of modifications of PSMs - --fixed_mods [str] Fixed modifications ('Carbamidomethyl (C)', see OpenMS modifications) - --variable_mods [str] Variable modifications ('Oxidation (M)', see OpenMS modifications) - --num_hits [int] Number of reported hits - --run_centroidisation [bool] Specify whether mzml data is peak picked or not (true, false) - --pick_ms_levels [int] The ms level used for peak picking (eg. 1, 2) - --prec_charge [str] Precursor charge (eg. "2:3") - --max_rt_alignment_shift [int] Maximal retention time shift (sec) resulting from linear alignment - --spectrum_batch_size [int] Size of Spectrum batch for Comet processing (Decrease/Increase depending on Memory Availability) - --description_correct_features [int] Percolator: Description of correct features for Percolator (0, 1, 2, 4, 8, see Percolator retention time and calibration) - --klammer [bool] Percolator: Retention time features are calculated as in Klammer et al. instead of with Elude. - --subset_max_train [int] Percolator: Only train an SVM on a subset of PSMs, and use the resulting score vector to evaluate the other PSMs. - Recommended when analyzing huge numbers (>1 million) of PSMs. When set to 0, all PSMs are used for training as normal. - --predict_RT [bool] Retention time prediction for identified peptides - --skip_decoy_generation [bool] Use a fasta database that already includes decoy sequences - --skip_quantification [bool] Do not run steps for peptide quantification (For example in case of problematic RT Alignment) - --quantification_fdr [bool] Assess and assign ids matched between runs with an additional quantification FDR - --quantification_min_prob [int] Specify a minimum probability cut off for quantification - - Binding Predictions: - --allele_sheet [file] Path to file including Sample wise HLA class 1 and class 2 allele information - --predict_class_1 [bool] Whether a class 1 affinity prediction using MHCFlurry should be run on the results - check if alleles are supported (true, false) - --predict_class_2 [bool] Whether a class 2 affinity prediction using MHCNuggets should be run on the results - check if alleles are supported (true, false) - --refine_fdr_on_predicted_subset[bool] Whether affinity predictions using MHCFlurry should be used to subset PSMs and refine the FDR (true, false) - --subset_affinity_threshold [int] Predicted affinity threshold (nM) which will be applied to subset PSMs in FDR refinement. (eg. 500) - - Variants: - --vcf_sheet [file] Path to file including Sample wise vcf information - --include_proteins_from_vcf [bool] Whether to use a provided vcf file to generate proteins and include them in the database search (true, false) - --variant_annotation_style [str] Specify which software style was used to carry out the variant annotation in the vcf ("SNPEFF","VEP","ANNOVAR") - --variant_reference [str] Specify reference genome used for variant annotation ("GRCH37","GRCH38") - --variant_indel_filter [bool] Remove insertions and deletions from vcf (true, false) - --variant_frameshift_filter [bool] Remove insertions and deltionns causing frameshifts from vcf (true, false) - --variant_snp_filter [bool] Remove snps from vcf (true, false) - - Other options: - --outdir [file] The output directory where the results will be saved - --email [email] Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits - --email_on_fail [email] Same as --email, except only send mail if the workflow is not successful - -name [str] Name for the pipeline run. If not specified, Nextflow will automatically generate a random mnemonic - - AWSBatch options: - --awsqueue [str] The AWSBatch JobQueue that needs to be set when running on AWSBatch - --awsregion [str] The AWS Region for your AWS Batch job to run on - --awscli [str] Path to the AWS CLI tool - """.stripIndent() -} - // Show help message if (params.help) { helpMessage() @@ -341,7 +261,7 @@ log.info Headers.nf_core(workflow, params.monochrome_logs) ////////////////////////////////////////////////////+ def json_schema = "$projectDir/nextflow_schema.json" if (params.help) { - def command = "nextflow run nf-core/mhcquant --input '*_R{1,2}.fastq.gz' -profile docker" + def command = "nextflow run nf-core/mhcquant -profile test,docker" log.info NfcoreSchema.params_help(workflow, params, json_schema, command) exit 0 } @@ -1273,6 +1193,7 @@ process export_mztab { -out ${Sample}.mzTab \\ -threads ${task.cpus} """ +} /* From 7b0c3dfe3fc978b8b2656a5c8f755d5b222f4754 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 16:26:29 +0100 Subject: [PATCH 019/112] rm name from config --- nextflow.config | 1 - nextflow_schema.json | 7 +------ 2 files changed, 1 insertion(+), 7 deletions(-) diff --git a/nextflow.config b/nextflow.config index ec78b090..8a87e1b0 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,7 +16,6 @@ params { publish_dir_mode = 'copy' // Boilerplate options - name = false multiqc_config = false email = false email_on_fail = false diff --git a/nextflow_schema.json b/nextflow_schema.json index d1051113..e48ccf6b 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -33,11 +33,6 @@ "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" }, - "name": { - "type": "string", - "description": "Specify a custom name for the workflow run", - "fa_icon": "far fa-address-card" - } } }, "database_options": { @@ -592,4 +587,4 @@ "type": "string" } } -} \ No newline at end of file +} From 7cb1567880e311e6d2d0774eaab261f1b1850dfb Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 16:29:25 +0100 Subject: [PATCH 020/112] rm . --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index e48ccf6b..e33952c8 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -32,7 +32,7 @@ "fa_icon": "fas fa-envelope", "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" - }, + } } }, "database_options": { From f4cf7675712a674662f08c76cb599d0c08b47d5b Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 21:48:30 +0100 Subject: [PATCH 021/112] rm params.name --- main.nf | 1 - 1 file changed, 1 deletion(-) diff --git a/main.nf b/main.nf index c08913cd..c5d73722 100644 --- a/main.nf +++ b/main.nf @@ -301,7 +301,6 @@ ch_output_docs_images = file("$projectDir/docs/images/", checkIfExists: true) // Has the run name been specified by the user? // this has the bonus effect of catching both -name and --name -custom_runName = params.name if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { custom_runName = workflow.runName } From bca17452c41fe538375008d41b028c61081df22a Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 22:14:53 +0100 Subject: [PATCH 022/112] fix lib schema and params.name --- lib/NfcoreSchema.groovy | 2 +- main.nf | 1 + 2 files changed, 2 insertions(+), 1 deletion(-) diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 78e8c65d..54935ec8 100644 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -219,7 +219,7 @@ class NfcoreSchema { } } } - if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').containsKey(ignore_param)) { + if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').keySet().contains(ignore_param)) { rawSchema.get("properties").remove(ignore_param) } if(rawSchema.keySet().contains('required') && rawSchema.required.contains(ignore_param)) { diff --git a/main.nf b/main.nf index c5d73722..c08913cd 100644 --- a/main.nf +++ b/main.nf @@ -301,6 +301,7 @@ ch_output_docs_images = file("$projectDir/docs/images/", checkIfExists: true) // Has the run name been specified by the user? // this has the bonus effect of catching both -name and --name +custom_runName = params.name if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { custom_runName = workflow.runName } From c3b14b2552c4a8421f55a1e5c45e21975d99dab5 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 22:23:32 +0100 Subject: [PATCH 023/112] rm costum_runName --- main.nf | 7 ------- 1 file changed, 7 deletions(-) diff --git a/main.nf b/main.nf index c08913cd..9cdeff02 100644 --- a/main.nf +++ b/main.nf @@ -299,13 +299,6 @@ ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multi ch_output_docs = file("$projectDir/docs/output.md", checkIfExists: true) ch_output_docs_images = file("$projectDir/docs/images/", checkIfExists: true) -// Has the run name been specified by the user? -// this has the bonus effect of catching both -name and --name -custom_runName = params.name -if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { - custom_runName = workflow.runName -} - //////////////////////////////////////////////////// /* -- PRINT PARAMETER SUMMARY -- */ //////////////////////////////////////////////////// From 0174cf81b2eba3fdab77c96525c51876d0f55a6d Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Mon, 22 Mar 2021 22:25:28 +0100 Subject: [PATCH 024/112] rm costum_runName --- main.nf | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/main.nf b/main.nf index 9cdeff02..961edccd 100644 --- a/main.nf +++ b/main.nf @@ -307,11 +307,10 @@ log.info NfcoreSchema.params_summary_log(workflow, params, json_schema) // Header log info def summary = [:] if (workflow.revision) summary['Pipeline Release'] = workflow.revision -summary['Run Name'] = custom_runName ?: workflow.runName summary['Max Resources'] = "$params.max_memory memory, $params.max_cpus cpus, $params.max_time time per job" summary['Pipeline Name'] = 'nf-core/mhcquant' summary['Pipeline Version'] = workflow.manifest.version -summary['Run Name'] = custom_runName ?: workflow.runName +summary['Run Name'] = workflow.runName summary['MS Samples'] = input_mzmls_d.mix(input_raws_d) summary['Fasta Ref'] = params.fasta summary['Class 1 Prediction'] = params.predict_class_1 From 920c7d08583a075ce49898aef69c214ee9e3ecb5 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Tue, 23 Mar 2021 09:38:42 +0100 Subject: [PATCH 025/112] change permissions --- bin/markdown_to_html.py | 0 bin/scrape_software_versions.py | 0 bin/vcf_reader.py | 0 3 files changed, 0 insertions(+), 0 deletions(-) mode change 100644 => 100755 bin/markdown_to_html.py mode change 100644 => 100755 bin/scrape_software_versions.py mode change 100644 => 100755 bin/vcf_reader.py diff --git a/bin/markdown_to_html.py b/bin/markdown_to_html.py old mode 100644 new mode 100755 diff --git a/bin/scrape_software_versions.py b/bin/scrape_software_versions.py old mode 100644 new mode 100755 diff --git a/bin/vcf_reader.py b/bin/vcf_reader.py old mode 100644 new mode 100755 From 44ae48425f6cacf7a3537752fb6c7b7c7304e54a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 23 Mar 2021 16:33:09 +0100 Subject: [PATCH 026/112] Add new processes --- bin/check_samplesheet.py | 141 ++++++++++++++++++ conf/base.config | 2 +- conf/modules.config | 9 -- lib/Schema.groovy | 34 ++--- main.nf | 68 +++++---- modules/local/process/Xalign_idxml_files.nf | 34 +++++ modules/local/process/Xalign_mzml_files.nf | 34 +++++ modules/local/process/openms_cometadapter.nf | 33 ++++ .../process/openms_false_discovery_rate.nf | 31 ++++ .../openms_map_aligner_identification.nf | 37 +++++ .../process/openms_map_rt_transformer.nf | 35 +++++ .../local/process/openms_mztab_exporter.nf | 36 +++++ modules/local/process/samplesheet_check.nf | 15 +- modules/local/process/xalign_ids.nf | 37 +++++ 14 files changed, 483 insertions(+), 63 deletions(-) create mode 100755 bin/check_samplesheet.py create mode 100644 modules/local/process/Xalign_idxml_files.nf create mode 100644 modules/local/process/Xalign_mzml_files.nf create mode 100644 modules/local/process/openms_cometadapter.nf create mode 100644 modules/local/process/openms_false_discovery_rate.nf create mode 100644 modules/local/process/openms_map_aligner_identification.nf create mode 100644 modules/local/process/openms_map_rt_transformer.nf create mode 100644 modules/local/process/openms_mztab_exporter.nf create mode 100644 modules/local/process/xalign_ids.nf diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py new file mode 100755 index 00000000..97bf1006 --- /dev/null +++ b/bin/check_samplesheet.py @@ -0,0 +1,141 @@ +#!/usr/bin/env python + +# This script is based on the example at: https://raw.githubusercontent.com/nf-core/test-datasets/atacseq/design.csv + + +import os +import sys +import errno +import argparse + + +def parse_args(args=None): + Description = "Reformat nf-core/MHCquant samplesheet file and check its contents." + Epilog = "Example usage: python check_samplesheet.py " + + parser = argparse.ArgumentParser(description=Description, epilog=Epilog) + parser.add_argument("FILE_IN", help="Input samplesheet file.") + parser.add_argument("FILE_OUT", help="Output file.") + return parser.parse_args(args) + + +def make_dir(path): + if len(path) > 0: + try: + os.makedirs(path) + except OSError as exception: + if exception.errno != errno.EEXIST: + raise exception + + +def print_error(error, context="Line", context_str=""): + error_str = "ERROR: Please check samplesheet -> {}".format(error) + if context != "" and context_str != "": + error_str = "ERROR: Please check samplesheet -> {}\n{}: '{}'".format( + error, context.strip(), context_str.strip() + ) + print(error_str) + sys.exit(1) + +def check_samplesheet(file_in, file_out): + """ + This function checks that the samplesheet follows the following structure: + + ID,Sample,Condition,Filename + 1,WT,A,WT_A.raw + 2,WT,B,WT_B.raw + 3,KO,A,KO_A.raw + 4,KO,B,KO_B.raw + """ + + sample_run_dict = {} + with open(file_in, "r") as fin: + + ## Check header + MIN_COLS = 4 + HEADER = ["ID", "Sample", "Condition", "Filename"] + header = [x.strip('"') for x in fin.readline().strip().split(",")] + if header[: len(HEADER)] != HEADER: + print("ERROR: Please check samplesheet header -> {} != {}".format(",".join(header), ",".join(HEADER))) + sys.exit(1) + + ## Check sample entries + for line in fin: + lspl = [x.strip().strip('"') for x in line.strip().split(",")] + + ## Check valid number of columns per row + if len(lspl) < len(HEADER): + print_error( + "Invalid number of columns (minimum = {})!".format(len(HEADER)), + "Line", + line, + ) + num_cols = len([x for x in lspl if x]) + if num_cols < MIN_COLS: + print_error( + "Invalid number of populated columns (minimum = {})!".format(MIN_COLS), + "Line", + line, + ) + + ## Check sample name entries + ident, sample, condition, filename = lspl[: len(HEADER)] + + ## Check replicate entry is integer + if not ident.isdigit(): + print_error("ID not an integer!", "Line", line) + ident = int(ident) + + # sample, replicate, fastq_1, fastq_2 = lspl[: len(HEADER)] + for strCon in [sample, condition]: + if strCon: + if strCon.find(" ") != -1: + print_error("Group entry contains spaces!", "Line", line) + else: + print_error("Group entry has not been specified!", "Line", line) + + ## Check MS file extension + if filename: + if filename.find(" ") != -1: + print_error("FastQ file contains spaces!", "Line", line) + if not filename.endswith(".raw") and not filename.endswith(".mzML"): + print_error( + "FastQ file does not have extension '.raw' or '.fmzML'!", + "Line", + line, + ) + + sample_info = [filename] + + if condition not in sample_run_dict: + sample_run_dict[condition] = {} + if sample not in sample_run_dict[condition]: + sample_run_dict[condition][sample] = [sample_info] + else: + if sample_info in sample_run_dict[condition][sample]: + print_error("Samplesheet contains duplicate rows!", "Line", line) + else: + sample_run_dict[condition][sample].append(sample_info) + + ## Write validated samplesheet with appropriate columns + if len(sample_run_dict) > 0: + out_dir = os.path.dirname(file_out) + make_dir(out_dir) + with open(file_out, "w") as fout: + + fout.write(",".join(["ID", "Filename"]) + "\n") + for condition in sorted(sample_run_dict.keys()): + for sample in sorted(sample_run_dict[condition].keys()): + ## Write to file + for idx, sample_info in enumerate(sample_run_dict[condition][sample]): + sample_id = "{}_{}_{}".format(sample, condition, idx + 1) + fout.write(",".join([sample_id] + sample_info) + "\n") + + +def main(args=None): + args = parse_args(args) + check_samplesheet(args.FILE_IN, args.FILE_OUT) + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/conf/base.config b/conf/base.config index 0e8d7d7d..48db6276 100644 --- a/conf/base.config +++ b/conf/base.config @@ -3,7 +3,7 @@ * nf-core/mhcquant Nextflow base config file * ------------------------------------------------- * A 'blank slate' config file, appropriate for general - * use on most high performace compute environments. + * use on most high performance compute environments. * Assumes that all software is installed and available * on the PATH. Runs in `local` mode - all jobs will be * run on the logged in environment. diff --git a/conf/modules.config b/conf/modules.config index baa97791..f7b86ab7 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -18,15 +18,6 @@ params { modules { - /* - * 'fastqc' { - * args = "--quiet" - * } - * 'multiqc' { - * args = "" - *} - */ - 'openms_map_aligner_identification' { args = "-model:type linear -algorithm:max_rt_shift ${params.max_rt_alignment_shift}" } diff --git a/lib/Schema.groovy b/lib/Schema.groovy index c2cad355..430975dd 100644 --- a/lib/Schema.groovy +++ b/lib/Schema.groovy @@ -33,23 +33,23 @@ class Schema { def Map json_params = (Map) new JsonSlurper().parseText(json).get('definitions') /* Tree looks like this in nf-core schema * definitions <- this is what the first get('definitions') gets us - group 1 - title - description - properties - parameter 1 - type - description - parameter 2 - type - description - group 2 - title - description - properties - parameter 1 - type - description + group 1 + title + description + properties + parameter 1 + type + description + parameter 2 + type + description + group 2 + title + description + properties + parameter 1 + type + description */ def params_map = new LinkedHashMap() json_params.each { key, val -> diff --git a/main.nf b/main.nf index dd1d3276..8708b6c6 100644 --- a/main.nf +++ b/main.nf @@ -425,7 +425,7 @@ include { GENERATE_DECOY_DB } from './modules/loca include { RAW_FILE_CONVERSION } from './modules/local/process/raw_file_conversion' addParams( options: [:] ) include { PEAK_PICKING } from './modules/local/process/peak_picking' addParams( options: [:] ) // include { DB_SEARCH_COMET } from './modules/local/process/db_search_comet' addParams( options: [:] ) -include { OPENMS_COMET_ADAPTER } from './modules/local/process/openms_comet_adapter' addParams( options: openms_comet_adapter_options ) +include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) include { INDEX_PEPTIDES } from './modules/local/process/index_peptides' addParams( options: [:] ) include { OPENMS_FALSE_DISCOVERY_RATE } from './modules/local/process/openms_false_discovery_rate' addParams( options: [:] ) include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) @@ -444,6 +444,8 @@ include { FILTER_BY_Q_VALUE } from './modules/loca include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( options: [:] ) +include { OPENMS_MZTAB_EXPORTER } from './modules/local/process/openms_mztab_exporter' addParams( options: [:] ) + include { QUANTIFY_IDENTIFICATION_TARGETED } from './modules/local/process/quantify_identifications_targeted' addParams( options: [:] ) include { LINK_EXTRACTED_FEATURES } from './modules/local/process/link_extracted_features' addParams( options: [:] ) include { RESOLVE_CONFLICTS } from './modules/local/process/resolve_conflicts' addParams( options: [:] ) @@ -477,6 +479,14 @@ workflow { // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) + // DONE: Input based on the meta id + // INPUT_CHECK(sample_sheet) + // .map { meta, raw -> meta.id = meta.id.split('_')[0..-2].join('_') + // [ meta, raw ] }.view() + // .groupTuple(by: [0]) + // .map { it -> [ it[0], it[1].flatten() ] } + // .set { ch_samples_from_sheet } + // If specified translate variants to proteins and include in reference fasta ////////////////////////////////////////////////////////////////////////////////////////////// //TODO: Make a subworkflow, proceed with the new container @@ -495,12 +505,12 @@ workflow { // Run comet database search //TODO: change the different parameters to an options.args // DB_SEARCH_COMET(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true) , a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) - OPENMS_COMET_ADAPTER(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true)) + OPENMS_COMETADAPTER(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true)) // Index decoy and target hits // input_fasta.view() // GENERATE_DECOY_DB.out[0].view() // DB_SEARCH_COMET.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta), by:1).view() - INDEX_PEPTIDES(OPENMS_COMET_ADAPTER.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta_2), by:1)) + INDEX_PEPTIDES(OPENMS_COMETADAPTER.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta_2), by:1)) ////////////////////////////////////////////////////////////////////////////////////////////// // Calculate fdr for id based alignment // TODO: create if statement, remove when from file @@ -546,8 +556,8 @@ workflow { // Align unfiltered idXMLfiles using trafoXMLs OPENMS_MAP_RT_TRANSFORMER_IDXML(joined_trafos_ids) - ////////////////////////////////////////////////////////////////////////////////////////////// - + //////////////////////////////////////////////////////////////////////////////////////////////// + // Merge aligned idXMLfiles MERGE_ALIGNED_IDMXL_FILES(OPENMS_MAP_RT_TRANSFORMER_IDXML.out[0].mix(id_files_idx_original).groupTuple(by: 1)) // Extract PSM features for Percolator @@ -560,19 +570,21 @@ workflow { // Refine_fdr_on_predicted_subset // TODO: change the different parameters to an options.args //if ( params.refine_fdr_on_predicted_subset) { - REFINE_FDR_ON_PREDICTED_SUBSET ( - FILTER_BY_Q_VALUE.out[0], - EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out[0], - peptides_class_1_alleles, - fdr_level, - FILTER_FDR_FOR_ID_ALIGNMENT.out[0], - OPENMS_MAP_RT_TRANSFORMER_MZML.out[0] - ) - // TODO: What if there is no REFINE_FDR_ON_PREDICTED_SUBSET output - joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] + + REFINE_FDR_ON_PREDICTED_SUBSET ( + FILTER_BY_Q_VALUE.out[0], + EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out[0], + peptides_class_1_alleles, + fdr_level, + FILTER_FDR_FOR_ID_ALIGNMENT.out[0], + OPENMS_MAP_RT_TRANSFORMER_MZML.out[0] + ) + // TODO: What if there is no REFINE_FDR_ON_PREDICTED_SUBSET output + joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] // } - ////////////////////////////////////////////////////////////////////////////////////////////// - //////////////////////////////////////////////////////////////////////////////////////////////// + + //////////////////////////////////////////////////////////////////////////////////////////////// + ////////////////////////////////////////////////////////////////////////////////////////////////// // TODO: create if statement, remove when from file // Quantify identifications using targeted feature extraction QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) @@ -580,15 +592,21 @@ workflow { LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.featurexml.groupTuple(by:1)) // Resolve conflicting ids matching to the same feature RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out.consensusxml) - ////////////////////////////////////////////////////////////////////////////////////////////////// -// - //// Export all information as text to csv - //EXPORT_TEXT(RESOLVE_CONFLICTS.out.consensusxml) - //// Export all information as mzTab -// + ////////////////////////////////////////////////////////////////////////////////////////////////// + + // Export all information as text to csv + EXPORT_TEXT(RESOLVE_CONFLICTS.out.consensusxml) + // Export all information as mzTab + EXPORT_MZTAB(RESOLVE_CONFLICTS.out.consensusxml) + +// //OPENMS_MZTAB_EXPORTER( + // RESOLVE_CONFLICTS.out.consensusxml + // .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} + //) + +// //OPENMS_MZTAB_EXPORTER.out[0].view() + // - //RESOLVE_CONFLICTS.out.consensusxml.view() - //EXPORT_MZTAB(RESOLVE_CONFLICTS.out.consensusxml) ////////////////////////////////////////////////////////////////////////////////////////////// diff --git a/modules/local/process/Xalign_idxml_files.nf b/modules/local/process/Xalign_idxml_files.nf new file mode 100644 index 00000000..c9f99915 --- /dev/null +++ b/modules/local/process/Xalign_idxml_files.nf @@ -0,0 +1,34 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.options = [:] + +//TODO: combine in a subflow --> when needs to be removed +process ALIGN_IDXML_FILES { + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML"), emit: idxml + path "*.version.txt", emit: version + + when: + !params.skip_quantification + + script: + """ + MapRTTransformer -in ${idxml_file_align} \\ + -trafo_in ${idxml_file_trafo} \\ + -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ + -threads ${task.cpus} + + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/Xalign_mzml_files.nf b/modules/local/process/Xalign_mzml_files.nf new file mode 100644 index 00000000..efc4ac89 --- /dev/null +++ b/modules/local/process/Xalign_mzml_files.nf @@ -0,0 +1,34 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.options = [:] + +//TODO: combine in a subflow --> when needs to be removed +process ALIGN_MZML_FILES { + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML"), emit: mzml + path "*.version.txt", emit: version + + when: + !params.skip_quantification + + script: + """ + MapRTTransformer -in ${mzml_file_align} \\ + -trafo_in ${id_file_trafo} \\ + -out ${Sample}_${Condition}_${id}_aligned.mzML \\ + -threads $task.cpus + + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/openms_cometadapter.nf b/modules/local/process/openms_cometadapter.nf new file mode 100644 index 00000000..919c9179 --- /dev/null +++ b/modules/local/process/openms_cometadapter.nf @@ -0,0 +1,33 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.option = [:] +options = initOptions(params.options) + +process OPENMS_COMETADAPTER { + tag "${Sample}" + label 'process_medium_long' + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML"), emit: idxml + path "*.version.txt", emit: version + + script: + def software = getSoftwareName(task.process) + + """ + CometAdapter -in ${mzml_file} -out ${Sample}_${Condition}_${id}.idXML -database ${fasta_decoy} -threads $task.cpus $options.args + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ + +} \ No newline at end of file diff --git a/modules/local/process/openms_false_discovery_rate.nf b/modules/local/process/openms_false_discovery_rate.nf new file mode 100644 index 00000000..0faab5b0 --- /dev/null +++ b/modules/local/process/openms_false_discovery_rate.nf @@ -0,0 +1,31 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.options = [:] + +//TODO: combine in a subflow --> when needs to be removed +process OPENMS_FALSE_DISCOVERY_RATE { + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(id_file_idx) + + output: + tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml + path "*.version.txt", emit: version + + when: + !params.skip_quantification + + script: + """ + FalseDiscoveryRate -in ${id_file_idx} -protein 'false' -out ${Sample}_${Condition}_${id}_idx_fdr.idXML -threads ${task.cpus} + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/openms_map_aligner_identification.nf b/modules/local/process/openms_map_aligner_identification.nf new file mode 100644 index 00000000..86e082f8 --- /dev/null +++ b/modules/local/process/openms_map_aligner_identification.nf @@ -0,0 +1,37 @@ +// Import generic module functions +include { initOptions } from './functions' + +def options = initOptions(params.options) + +//TODO: combine in a subflow --> when needs to be removed +/* + * + */ + +process OPENMS_MAP_ALIGNER_IDENTIFICATION { + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(id_names) + + output: + tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml + path "*.version.txt", emit: version + + when: + !params.skip_quantification + + script: + def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') + + """ + MapAlignerIdentification -in $id_names -trafo_out $out_names $options.args + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/openms_map_rt_transformer.nf b/modules/local/process/openms_map_rt_transformer.nf new file mode 100644 index 00000000..573d4992 --- /dev/null +++ b/modules/local/process/openms_map_rt_transformer.nf @@ -0,0 +1,35 @@ +// Import generic module functions +include { initOptions } from './functions' + +def options = initOptions(params.options) + +//TODO: combine in a subflow --> when needs to be removed +process OPENMS_MAP_RT_TRANSFORMER { + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(file_align), file(file_trafo) + + output: + + tuple val("$id"), val("$Sample"), val("$Condition"), file("*_aligned.*"), emit: aligned + path "*.version.txt", emit: version + + when: + !params.skip_quantification + + script: + // def fileExt = file_align.endsWith("mzml") ? "mzML" : "idXML" + def fileExt = file_align.collect { it.name.tokenize("\\.")[1] }.join(' ') + + """ + MapRTTransformer -in ${file_align} -trafo_in ${file_trafo} -out ${Sample}_${Condition}_${id}_aligned.${fileExt} -threads $task.cpus + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/openms_mztab_exporter.nf b/modules/local/process/openms_mztab_exporter.nf new file mode 100644 index 00000000..b2bebe9d --- /dev/null +++ b/modules/local/process/openms_mztab_exporter.nf @@ -0,0 +1,36 @@ +// Import generic module functions +include { initOptions; saveFiles } from './functions' + +def options = initOptions(params.options) + +//TODO: combine in a subflow --> when needs to be removed +process OPENMS_MZTAB_EXPORTER { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(mztab) + + output: + tuple val("$id"), val("$Sample"), file("*.mzTab"), emit: mztab + path "*.version.txt", emit: version + + script: + def prefix = options.suffix ? "${Sample}.${options.suffix}" : "${Sample}" + + """ + MzTabExporter -in ${mztab} \\ + -out ${Sample}_${prefix}.mzTab \\ + -threads ${task.cpus} + + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/samplesheet_check.nf b/modules/local/process/samplesheet_check.nf index eee305b4..e65527be 100644 --- a/modules/local/process/samplesheet_check.nf +++ b/modules/local/process/samplesheet_check.nf @@ -31,20 +31,13 @@ process SAMPLESHEET_CHECK { // Function to get list of [ meta, [ fastq_1, fastq_2 ] ] def get_samplesheet_paths(LinkedHashMap row) { def meta = [:] - meta.id = row.sample - meta.single_end = row.single_end.toBoolean() + meta.id = row.ID def array = [] - if (!file(row.fastq_1).exists()) { - exit 1, "ERROR: Please check input samplesheet -> Read 1 FastQ file does not exist!\n${row.fastq_1}" - } - if (meta.single_end) { - array = [ meta, [ file(row.fastq_1) ] ] + if (!file(row.Filename).exists()) { + exit 1, "ERROR: Please check input samplesheet -> MS file does not exist!\n${row.Filename}" } else { - if (!file(row.fastq_2).exists()) { - exit 1, "ERROR: Please check input samplesheet -> Read 2 FastQ file does not exist!\n${row.fastq_2}" - } - array = [ meta, [ file(row.fastq_1), file(row.fastq_2) ] ] + array = [ meta, [ file(row.Filename) ] ] } return array } diff --git a/modules/local/process/xalign_ids.nf b/modules/local/process/xalign_ids.nf new file mode 100644 index 00000000..e69f5942 --- /dev/null +++ b/modules/local/process/xalign_ids.nf @@ -0,0 +1,37 @@ +// Import generic module functions +include { initOptions } from './functions' + +params.options = [:] + +//TODO: combine in a subflow --> when needs to be removed +process ALIGN_IDS { + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(id_names) + + output: + tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml + path "*.version.txt", emit: version + + when: + !params.skip_quantification + + script: + def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') + + """ + MapAlignerIdentification + -in $id_names \\ + -trafo_out $out_names \\ + -model:type linear \\ + -algorithm:max_rt_shift ${params.max_rt_alignment_shift} + + FileInfo --help &> openms.version.txt + """ +} \ No newline at end of file From d88349071af2385de0e8e0fd440f12e31af1e8dc Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 23 Mar 2021 16:06:41 +0000 Subject: [PATCH 027/112] Template update for nf-core/tools version 1.13.2 --- .github/workflows/ci.yml | 2 +- .github/workflows/linting.yml | 57 ++++++++++++++++++++++++++++++++- Dockerfile | 2 +- bin/markdown_to_html.py | 0 bin/scrape_software_versions.py | 0 lib/NfcoreSchema.groovy | 2 +- 6 files changed, 59 insertions(+), 4 deletions(-) mode change 100644 => 100755 bin/markdown_to_html.py mode change 100644 => 100755 bin/scrape_software_versions.py diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9b0c4946..50c8475c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -20,7 +20,7 @@ jobs: strategy: matrix: # Nextflow versions: check pipeline minimum and current latest - nxf_ver: ['20.04.0', ''] + nxf_ver: ['20.04.0', '21.03.0-edge'] steps: - name: Check out pipeline code uses: actions/checkout@v2 diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 58e281df..fcde400c 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -19,6 +19,34 @@ jobs: run: npm install -g markdownlint-cli - name: Run Markdownlint run: markdownlint ${GITHUB_WORKSPACE} -c ${GITHUB_WORKSPACE}/.github/markdownlint.yml + + # If the above check failed, post a comment on the PR explaining the failure + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + ## Markdown linting is failing + + To keep the code consistent with lots of contributors, we run automated code consistency checks. + To fix this CI test, please run: + + * Install `markdownlint-cli` + * On Mac: `brew install markdownlint-cli` + * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) + * Fix the markdown errors + * Automatically: `markdownlint . --config .github/markdownlint.yml --fix` + * Manually resolve anything left from `markdownlint . --config .github/markdownlint.yml` + + Once you push these changes the test should pass, and you can hide this comment :+1: + + We highly recommend setting up markdownlint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false + + YAML: runs-on: ubuntu-latest steps: @@ -29,7 +57,34 @@ jobs: - name: Install yaml-lint run: npm install -g yaml-lint - name: Run yaml-lint - run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml") + run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml" -o -name "*.yaml") + + # If the above check failed, post a comment on the PR explaining the failure + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + ## YAML linting is failing + + To keep the code consistent with lots of contributors, we run automated code consistency checks. + To fix this CI test, please run: + + * Install `yaml-lint` + * [Install `npm`](https://www.npmjs.com/get-npm) then [install `yaml-lint`](https://www.npmjs.com/package/yaml-lint) (`npm install -g yaml-lint`) + * Fix the markdown errors + * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml")` + * Fix any reported errors in your YAML files + + Once you push these changes the test should pass, and you can hide this comment :+1: + + We highly recommend setting up yaml-lint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false + + nf-core: runs-on: ubuntu-latest steps: diff --git a/Dockerfile b/Dockerfile index 4f7c9c7f..3b5f8ce2 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.13.1 +FROM nfcore/base:1.13.2 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" diff --git a/bin/markdown_to_html.py b/bin/markdown_to_html.py old mode 100644 new mode 100755 diff --git a/bin/scrape_software_versions.py b/bin/scrape_software_versions.py old mode 100644 new mode 100755 diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 78e8c65d..54935ec8 100644 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -219,7 +219,7 @@ class NfcoreSchema { } } } - if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').containsKey(ignore_param)) { + if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').keySet().contains(ignore_param)) { rawSchema.get("properties").remove(ignore_param) } if(rawSchema.keySet().contains('required') && rawSchema.required.contains(ignore_param)) { From e0802e3ee2df7e142b21b8bc58aed9ac52b07843 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Tue, 23 Mar 2021 17:08:55 +0100 Subject: [PATCH 028/112] update changelog --- CHANGELOG.md | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index c4a6583c..5d092498 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,10 @@ # nf-core/mhcquant: Changelog +## v.dev - [23.03.21] + +### `Added` +Template update to 1.13.2 + ## v1.6.0 nf-core/mhcquant "Beijing Duck" - 2020/09/11 ### `Added` From 9cd11bda58d918372aaf0567176f6cd64063ed6e Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Tue, 23 Mar 2021 17:49:25 +0100 Subject: [PATCH 029/112] update changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index 5d092498..a8f67194 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,7 @@ ## v.dev - [23.03.21] ### `Added` + Template update to 1.13.2 ## v1.6.0 nf-core/mhcquant "Beijing Duck" - 2020/09/11 From 8ed3a3dbfc3aa33a581f4c5cb6defb6a135f7651 Mon Sep 17 00:00:00 2001 From: Leon-Bichmann Date: Wed, 24 Mar 2021 15:15:24 +0100 Subject: [PATCH 030/112] Update README.md Co-authored-by: Phil Ewels --- README.md | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index d6b39a32..8702bb9e 100644 --- a/README.md +++ b/README.md @@ -59,12 +59,12 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline: [usag ## Credits -nf-core/mhcquant was originally written by Leon Bichmann, Lukas Heumos and Alexander Peltzer. - We thank the following people for their extensive assistance in the development of this pipeline: - +* Leon Bichmann +* Lukas Heumos +* Alexander Peltzer. ## Contributions and Support From 96b388148e73f9aeac4a4c90eee5090d78442924 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:15:48 +0100 Subject: [PATCH 031/112] Update Readme with summary --- README.md | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/README.md b/README.md index d6b39a32..583df655 100644 --- a/README.md +++ b/README.md @@ -48,10 +48,12 @@ See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available optio By default, the pipeline currently performs the following: - - -* Sequencing quality control (`FastQC`) -* Overall pipeline run summaries (`MultiQC`) +* Protein database addition by mutated genome variants (`Fred2 Immunoinformatics Toolbox`) +* Database search ('Comet') +* False discovery rate estimation ('Percolator') +* Retention time alignment ('OpenMS-MapAlignerIdentification') +* Targeted peptide quantification ('OpenMS-FeatureFinderIdentification') +* MHC peptide affinity prediction ('MHCFlurry','MHCNuggets') ## Documentation From 0d1d8eff7a6e8f7cf421a905e06dc23c8e169792 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:29:15 +0100 Subject: [PATCH 032/112] update README with references --- README.md | 27 ++++++++++++++++++++++++++- 1 file changed, 26 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index a0a2f7c7..3d482247 100644 --- a/README.md +++ b/README.md @@ -95,4 +95,29 @@ You can cite the `nf-core` publication as follows: In addition, references of tools and data used in this pipeline are as follows: - +> **Fred2 Immunoinformatics Toolbox: +> +> Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: 10.1093/bioinformatics/btw113. Epub 2016 Feb 26 + +> **Comet Search Engine: +> +> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: 10.1007/s13361-015-1179-x. Epub 2015 Jun 27. + +> **Percolator: +> +> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: 10.1038/nmeth1113. Epub 2007 Oct 21. + +> **Identification based RT Alignment +> +> Weisser H. et al, _J Proteome Res._ _2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. + +> **Targeted peptide quantification +> +> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: 10.1021/acs.jproteome.7b00248. Epub 2017 Jul 19. + +> **MHC affinity prediction +> +> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. +> +> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. + From 8cb5bced50269f8e064d1f26d720b2113e471f19 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:35:45 +0100 Subject: [PATCH 033/112] remaining changes for review --- conf/igenomes.config | 421 ------------------------------------------ conf/test.config | 1 - conf/test_full.config | 2 - main.nf | 2 - nextflow.config | 2 - nextflow_schema.json | 4 - 6 files changed, 432 deletions(-) delete mode 100644 conf/igenomes.config diff --git a/conf/igenomes.config b/conf/igenomes.config deleted file mode 100644 index 31b7ee61..00000000 --- a/conf/igenomes.config +++ /dev/null @@ -1,421 +0,0 @@ -/* - * ------------------------------------------------- - * Nextflow config file for iGenomes paths - * ------------------------------------------------- - * Defines reference genomes, using iGenome paths - * Can be used by any config that customises the base - * path using $params.igenomes_base / --igenomes_base - */ - -params { - // illumina iGenomes reference file paths - genomes { - 'GRCh37' { - fasta = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/GRCh37-blacklist.bed" - } - 'GRCh38' { - fasta = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" - } - 'GRCm38' { - fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "1.87e9" - blacklist = "${projectDir}/assets/blacklists/GRCm38-blacklist.bed" - } - 'TAIR10' { - fasta = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/README.txt" - mito_name = "Mt" - } - 'EB2' { - fasta = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/README.txt" - } - 'UMD3.1' { - fasta = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/README.txt" - mito_name = "MT" - } - 'WBcel235' { - fasta = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.bed" - mito_name = "MtDNA" - macs_gsize = "9e7" - } - 'CanFam3.1' { - fasta = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/README.txt" - mito_name = "MT" - } - 'GRCz10' { - fasta = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'BDGP6' { - fasta = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.bed" - mito_name = "M" - macs_gsize = "1.2e8" - } - 'EquCab2' { - fasta = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/README.txt" - mito_name = "MT" - } - 'EB1' { - fasta = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/README.txt" - } - 'Galgal4' { - fasta = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'Gm01' { - fasta = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/README.txt" - } - 'Mmul_1' { - fasta = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/README.txt" - mito_name = "MT" - } - 'IRGSP-1.0' { - fasta = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.bed" - mito_name = "Mt" - } - 'CHIMP2.1.4' { - fasta = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/README.txt" - mito_name = "MT" - } - 'Rnor_6.0' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.bed" - mito_name = "MT" - } - 'R64-1-1' { - fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.bed" - mito_name = "MT" - macs_gsize = "1.2e7" - } - 'EF2' { - fasta = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/README.txt" - mito_name = "MT" - macs_gsize = "1.21e7" - } - 'Sbi1' { - fasta = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/README.txt" - } - 'Sscrofa10.2' { - fasta = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/README.txt" - mito_name = "MT" - } - 'AGPv3' { - fasta = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.bed" - mito_name = "Mt" - } - 'hg38' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" - } - 'hg19' { - fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "2.7e9" - blacklist = "${projectDir}/assets/blacklists/hg19-blacklist.bed" - } - 'mm10' { - fasta = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "1.87e9" - blacklist = "${projectDir}/assets/blacklists/mm10-blacklist.bed" - } - 'bosTau8' { - fasta = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.bed" - mito_name = "chrM" - } - 'ce10' { - fasta = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "9e7" - } - 'canFam3' { - fasta = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/README.txt" - mito_name = "chrM" - } - 'danRer10' { - fasta = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "1.37e9" - } - 'dm6' { - fasta = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.bed" - mito_name = "chrM" - macs_gsize = "1.2e8" - } - 'equCab2' { - fasta = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/README.txt" - mito_name = "chrM" - } - 'galGal4' { - fasta = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/README.txt" - mito_name = "chrM" - } - 'panTro4' { - fasta = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/README.txt" - mito_name = "chrM" - } - 'rn6' { - fasta = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.bed" - mito_name = "chrM" - } - 'sacCer3' { - fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BismarkIndex/" - readme = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Annotation/README.txt" - mito_name = "chrM" - macs_gsize = "1.2e7" - } - 'susScr3' { - fasta = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/WholeGenomeFasta/genome.fa" - bwa = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BWAIndex/genome.fa" - bowtie2 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/Bowtie2Index/" - star = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/STARIndex/" - bismark = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BismarkIndex/" - gtf = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.gtf" - bed12 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.bed" - readme = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/README.txt" - mito_name = "chrM" - } - } -} diff --git a/conf/test.config b/conf/test.config index a175c443..5249a374 100644 --- a/conf/test.config +++ b/conf/test.config @@ -19,5 +19,4 @@ params { fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/test.fasta' input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/sample_sheet.tsv' allele_sheet = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/allele_sheet.tsv' - schema_ignore_params = 'genomes,input_paths,input' } diff --git a/conf/test_full.config b/conf/test_full.config index 97949364..fb96dfb8 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -17,6 +17,4 @@ params { fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/test.fasta' input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/sample_sheet_full.tsv' allele_sheet = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/allele_sheet_full.tsv' - // Ignore `--input` as otherwise the parameter validation will throw an error - schema_ignore_params = 'genomes,input_paths,input' } diff --git a/main.nf b/main.nf index 961edccd..0b2e09a7 100644 --- a/main.nf +++ b/main.nf @@ -348,8 +348,6 @@ if (params.email || params.email_on_fail) { summary['E-mail Address'] = params.email summary['E-mail on failure'] = params.email_on_fail } -log.info summary.collect { k,v -> "${k.padRight(18)}: $v" }.join("\n") -log.info "-\033[2m--------------------------------------------------\033[0m-" // Check the hostnames against configured profiles checkHostname() diff --git a/nextflow.config b/nextflow.config index 8a87e1b0..39887e84 100644 --- a/nextflow.config +++ b/nextflow.config @@ -10,8 +10,6 @@ params { // Workflow flags // TODO nf-core: Specify your pipeline's command line flags - input = null - input_paths = null outdir = './results' publish_dir_mode = 'copy' diff --git a/nextflow_schema.json b/nextflow_schema.json index e33952c8..bd66bb42 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -579,10 +579,6 @@ "include_proteins_from_vcf": { "type": "string" }, - "igenomes_base": { - "type": "string", - "default": "s3://ngi-igenomes/igenomes/" - }, "multiqc_config": { "type": "string" } From 586432ca38b92e2a2f591e02af04177a5884047e Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:36:54 +0100 Subject: [PATCH 034/112] 1.6.1dev --- CHANGELOG.md | 2 +- Dockerfile | 4 ++-- environment.yml | 2 +- nextflow.config | 2 +- 4 files changed, 5 insertions(+), 5 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a8f67194..d7d8a9ab 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## v.dev - [23.03.21] +## 1.6.1dev - [23.03.21] ### `Added` diff --git a/Dockerfile b/Dockerfile index 9bea27bc..e1c6d6c9 100644 --- a/Dockerfile +++ b/Dockerfile @@ -7,10 +7,10 @@ COPY environment.yml / RUN conda env create --quiet -f /environment.yml && conda clean -a # Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-dev/bin:$PATH +ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.1dev/bin:$PATH # Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-dev > nf-core-mhcquant-dev.yml +RUN conda env export --name nf-core-mhcquant-1.6.1dev > nf-core-mhcquant-1.6.1dev.yml # Instruct R processes to use these empty files instead of clashing with a local version RUN touch .Rprofile diff --git a/environment.yml b/environment.yml index 3343509d..eb39c202 100644 --- a/environment.yml +++ b/environment.yml @@ -1,6 +1,6 @@ # You can use this file to create a conda environment for this pipeline: # conda env create -f environment.yml -name: nf-core-mhcquant-dev +name: nf-core-mhcquant-1.6.1dev channels: - conda-forge - bioconda diff --git a/nextflow.config b/nextflow.config index 39887e84..6a5c3006 100644 --- a/nextflow.config +++ b/nextflow.config @@ -212,7 +212,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = 'dev' + version = '1.6.1dev' } // Function to ensure that resource requirements don't go beyond From bd22df137b84352f6101de03c40fcc54392d2114 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:39:26 +0100 Subject: [PATCH 035/112] fix README style --- README.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 3d482247..ac197d0b 100644 --- a/README.md +++ b/README.md @@ -98,23 +98,23 @@ In addition, references of tools and data used in this pipeline are as follows: > **Fred2 Immunoinformatics Toolbox: > > Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: 10.1093/bioinformatics/btw113. Epub 2016 Feb 26 - +> > **Comet Search Engine: > > Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: 10.1007/s13361-015-1179-x. Epub 2015 Jun 27. - +> > **Percolator: > > Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: 10.1038/nmeth1113. Epub 2007 Oct 21. - +> > **Identification based RT Alignment > -> Weisser H. et al, _J Proteome Res._ _2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. - +> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. +> > **Targeted peptide quantification > > Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: 10.1021/acs.jproteome.7b00248. Epub 2017 Jul 19. - +> > **MHC affinity prediction > > O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. From 659a5292996a7e1b20eb2dd995fdcb1d1a53d218 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:41:14 +0100 Subject: [PATCH 036/112] fix README style --- README.md | 1 - 1 file changed, 1 deletion(-) diff --git a/README.md b/README.md index ac197d0b..3f12e563 100644 --- a/README.md +++ b/README.md @@ -120,4 +120,3 @@ In addition, references of tools and data used in this pipeline are as follows: > O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. > > Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. - From 2c3125e2ca9181709c7f109ace8fcc710d7cd3ba Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:43:42 +0100 Subject: [PATCH 037/112] rm igenomes_base --- nextflow.config | 1 - 1 file changed, 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 6a5c3006..ee94ef01 100644 --- a/nextflow.config +++ b/nextflow.config @@ -24,7 +24,6 @@ params { awsqueue = false awsregion = 'eu-west-1' igenomes_ignore = true - igenomes_base = 's3://ngi-igenomes/igenomes/' multiqc_config = false custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" From 23f5523e57f647af39c7551820210d049ed721c3 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 15:52:13 +0100 Subject: [PATCH 038/112] config_profile_name --- nextflow.config | 1 + 1 file changed, 1 insertion(+) diff --git a/nextflow.config b/nextflow.config index ee94ef01..0c2c66fa 100644 --- a/nextflow.config +++ b/nextflow.config @@ -31,6 +31,7 @@ params { config_profile_description = false config_profile_contact = false config_profile_url = false + config_profile_name = false // workflow options help = false From affbb93f48f7a39dfbf4c2e07c7a3edb3d3652e5 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 24 Mar 2021 16:12:06 +0100 Subject: [PATCH 039/112] fix README --- README.md | 12 ++++++------ 1 file changed, 6 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index 3f12e563..37a04580 100644 --- a/README.md +++ b/README.md @@ -95,27 +95,27 @@ You can cite the `nf-core` publication as follows: In addition, references of tools and data used in this pipeline are as follows: -> **Fred2 Immunoinformatics Toolbox: +> **Fred2 Immunoinformatics Toolbox** > > Schubert B. et al, _Bioinformatics_ 2016 Jul 1;32(13):2044-6. doi: 10.1093/bioinformatics/btw113. Epub 2016 Feb 26 > -> **Comet Search Engine: +> **Comet Search Engine** > > Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: 10.1007/s13361-015-1179-x. Epub 2015 Jun 27. > -> **Percolator: +> **Percolator** > > Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: 10.1038/nmeth1113. Epub 2007 Oct 21. > -> **Identification based RT Alignment +> **Identification based RT Alignment** > > Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: 10.1021/pr300992u. Epub 2013 Feb 22. > -> **Targeted peptide quantification +> **Targeted peptide quantification** > > Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: 10.1021/acs.jproteome.7b00248. Epub 2017 Jul 19. > -> **MHC affinity prediction +> **MHC affinity prediction** > > O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. > From cc502a86e8d2949596ce3a4f429d021d00659839 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 25 Mar 2021 18:17:26 +0000 Subject: [PATCH 040/112] Template update for nf-core/tools version 1.13.3 --- Dockerfile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Dockerfile b/Dockerfile index 3b5f8ce2..af010e8b 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.13.2 +FROM nfcore/base:1.13.3 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" From dc1a4adea0384bd9edc3c8c83feeec3372109382 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Thu, 25 Mar 2021 20:01:55 +0100 Subject: [PATCH 041/112] update to 1.13.3 --- CHANGELOG.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index d7d8a9ab..e5992c33 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,10 +1,10 @@ # nf-core/mhcquant: Changelog -## 1.6.1dev - [23.03.21] +## 1.6.1dev - [25.03.21] ### `Added` -Template update to 1.13.2 +Template update to 1.13.3 ## v1.6.0 nf-core/mhcquant "Beijing Duck" - 2020/09/11 From 0a81da493e81b18db5c89a23d9352ff64578898d Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 31 Mar 2021 11:59:26 +0200 Subject: [PATCH 042/112] fixes schema and rm genomes --- main.nf | 7 +------ nextflow.config | 2 +- nextflow_schema.json | 37 ++++++++++++++++--------------------- 3 files changed, 18 insertions(+), 28 deletions(-) diff --git a/main.nf b/main.nf index 0b2e09a7..ba87c14c 100644 --- a/main.nf +++ b/main.nf @@ -136,7 +136,7 @@ log.warn "Be aware: subset FDR refinement only considers MHC class I alleles sup params.subset_affinity_threshold = 500 //variant params -params.inlude_proteins_from_vcf = false +params.include_proteins_from_vcf = false params.variant_annotation_style = "SNPEFF" params.variant_reference = "GRCH38" params.variant_indel_filter = false @@ -277,11 +277,6 @@ if (params.validate_params) { /* -- Collect configuration parameters -- */ //////////////////////////////////////////////////// -// Check if genome exists in the config file -if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - exit 1, "The provided genome '${params.genome}' is not available in the iGenomes file. Currently the available genomes are ${params.genomes.keySet().join(', ')}" -} - // Check AWS batch settings if (workflow.profile.contains('awsbatch')) { // AWSBatch sanity checking diff --git a/nextflow.config b/nextflow.config index 0c2c66fa..42fdd470 100644 --- a/nextflow.config +++ b/nextflow.config @@ -51,7 +51,7 @@ params { validate_params = true show_hidden_params = false - schema_ignore_params = 'genomes,input_paths' + schema_ignore_params = 'input_paths' // workflow defaults peptide_min_length = 8 diff --git a/nextflow_schema.json b/nextflow_schema.json index bd66bb42..48bbc83a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -47,7 +47,7 @@ "description": "Input FASTA protein database", "help_text": "If you have no genome reference available, the pipeline can build one using a FASTA file. This requires additional time and resources, so it's better to use a pre-build index if possible." }, - "inlude_proteins_from_vcf": { + "include_proteins_from_vcf": { "type": "boolean", "description": "Set depending on whether variants should be translated to proteins and included into your fasta for database search." }, @@ -520,6 +520,19 @@ "description": "Institutional config URL link.", "hidden": true, "fa_icon": "fas fa-users-cog" + }, + "clusterOptions": { + "type": "string" + }, + "awsqueue": { + "type": "string" + }, + "awsregion": { + "type": "string", + "default": "eu-west-1" + }, + "multiqc_config": { + "type": "string" } } } @@ -564,23 +577,5 @@ { "$ref": "#/definitions/institutional_config_options" } - ], - "properties": { - "clusterOptions": { - "type": "string" - }, - "awsqueue": { - "type": "string" - }, - "awsregion": { - "type": "string", - "default": "eu-west-1" - }, - "include_proteins_from_vcf": { - "type": "string" - }, - "multiqc_config": { - "type": "string" - } - } -} + ] +} \ No newline at end of file From b5f2a4747077f0df80e4a7a50e8a7e73159c10f5 Mon Sep 17 00:00:00 2001 From: Leon-Bichmann Date: Wed, 31 Mar 2021 19:09:32 +0200 Subject: [PATCH 043/112] Update nextflow_schema.json Co-authored-by: Phil Ewels --- nextflow_schema.json | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 48bbc83a..619f8e36 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -532,7 +532,10 @@ "default": "eu-west-1" }, "multiqc_config": { - "type": "string" + "type": "string", + "description": "Custom config file to supply to MultiQC.", + "fa_icon": "fas fa-cog", + "hidden": true } } } @@ -578,4 +581,4 @@ "$ref": "#/definitions/institutional_config_options" } ] -} \ No newline at end of file +} From d908d970a181b1e3f05b9303ff5620dbd0abe7f7 Mon Sep 17 00:00:00 2001 From: Leon-Bichmann Date: Wed, 31 Mar 2021 19:09:50 +0200 Subject: [PATCH 044/112] Update nextflow.config Co-authored-by: Phil Ewels --- nextflow.config | 1 - 1 file changed, 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 42fdd470..a7b34b1c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -23,7 +23,6 @@ params { tracedir = "${params.outdir}/pipeline_info" awsqueue = false awsregion = 'eu-west-1' - igenomes_ignore = true multiqc_config = false custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" From c9b3603f2d87d5b1c3ae237f7f10c929c3ad8696 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 31 Mar 2021 19:14:05 +0200 Subject: [PATCH 045/112] last removals --- nextflow.config | 6 ------ nextflow_schema.json | 12 +----------- 2 files changed, 1 insertion(+), 17 deletions(-) diff --git a/nextflow.config b/nextflow.config index 42fdd470..062ab41a 100644 --- a/nextflow.config +++ b/nextflow.config @@ -23,7 +23,6 @@ params { tracedir = "${params.outdir}/pipeline_info" awsqueue = false awsregion = 'eu-west-1' - igenomes_ignore = true multiqc_config = false custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" @@ -173,11 +172,6 @@ profiles { test_full { includeConfig 'conf/test_full.config' } } -// Load igenomes.config if required -if (!params.igenomes_ignore) { - includeConfig 'conf/igenomes.config' -} - // Export these variables to prevent local Python/R libraries from conflicting with those in the container env { PYTHONNOUSERSITE = 1 diff --git a/nextflow_schema.json b/nextflow_schema.json index 48bbc83a..75acde72 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -521,16 +521,6 @@ "hidden": true, "fa_icon": "fas fa-users-cog" }, - "clusterOptions": { - "type": "string" - }, - "awsqueue": { - "type": "string" - }, - "awsregion": { - "type": "string", - "default": "eu-west-1" - }, "multiqc_config": { "type": "string" } @@ -578,4 +568,4 @@ "$ref": "#/definitions/institutional_config_options" } ] -} \ No newline at end of file +} From c82b9db6819291391657d802aca48f67eb9afafe Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 31 Mar 2021 19:18:39 +0200 Subject: [PATCH 046/112] rm aws and cluster options from config --- nextflow.config | 7 ------- nextflow_schema.json | 12 ++---------- 2 files changed, 2 insertions(+), 17 deletions(-) diff --git a/nextflow.config b/nextflow.config index 062ab41a..eb4284d4 100644 --- a/nextflow.config +++ b/nextflow.config @@ -21,8 +21,6 @@ params { monochrome_logs = false help = false tracedir = "${params.outdir}/pipeline_info" - awsqueue = false - awsregion = 'eu-west-1' multiqc_config = false custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" @@ -88,11 +86,6 @@ params { skip_quantification = false quantification_fdr = false - // Options: AWSBatch - clusterOptions = false - awsqueue = false - awsregion = 'eu-west-1' - // Options: Custom config config_profile_description = false config_profile_contact = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 9472f763..61dfcb0d 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -423,15 +423,7 @@ "type": "object", "fa_icon": "fas fa-dna", "description": "Options for the reference genome indices used to align reads.", - "properties": { - "igenomes_ignore": { - "type": "boolean", - "description": "Do not load the iGenomes reference config.", - "fa_icon": "fas fa-ban", - "hidden": true, - "help_text": "Do not load `igenomes.config` when running the pipeline. You may choose this option if you observe clashes between custom parameters and those supplied in `igenomes.config`." - } - } + "properties": {} }, "max_job_request_options": { "title": "Max job request options", @@ -571,4 +563,4 @@ "$ref": "#/definitions/institutional_config_options" } ] -} +} \ No newline at end of file From c312dd1cfe4470c11cfccf4a9e056cf93b4a40d9 Mon Sep 17 00:00:00 2001 From: Phil Ewels Date: Wed, 31 Mar 2021 22:28:29 +0200 Subject: [PATCH 047/112] Initialise missing params, remove empty schema group --- nextflow.config | 4 +++- nextflow_schema.json | 10 ---------- 2 files changed, 3 insertions(+), 11 deletions(-) diff --git a/nextflow.config b/nextflow.config index eb4284d4..5a9cee10 100644 --- a/nextflow.config +++ b/nextflow.config @@ -29,11 +29,12 @@ params { config_profile_contact = false config_profile_url = false config_profile_name = false - + // workflow options help = false input = "sample_sheet.tsv" fasta = "data/*.fasta" + allele_sheet = false predict_class_1 = false predict_class_2 = false refine_fdr_on_predicted_subset = false @@ -71,6 +72,7 @@ params { fixed_mods = '' max_rt_alignment_shift = 300 spectrum_batch_size = 500 + vcf_sheet = false variable_mods = 'Oxidation (M)' tracedir = "${params.outdir}/pipeline_info" description_correct_features = 0 diff --git a/nextflow_schema.json b/nextflow_schema.json index 61dfcb0d..e0374adb 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -418,13 +418,6 @@ } } }, - "reference_genome_options": { - "title": "Reference genome options", - "type": "object", - "fa_icon": "fas fa-dna", - "description": "Options for the reference genome indices used to align reads.", - "properties": {} - }, "max_job_request_options": { "title": "Max job request options", "type": "object", @@ -553,9 +546,6 @@ { "$ref": "#/definitions/generic_options" }, - { - "$ref": "#/definitions/reference_genome_options" - }, { "$ref": "#/definitions/max_job_request_options" }, From 519e4e5aa58bdf8e7836f7891bff8d34a74d75f8 Mon Sep 17 00:00:00 2001 From: Phil Ewels Date: Wed, 31 Mar 2021 22:37:39 +0200 Subject: [PATCH 048/112] Remove nf-core TODO statements --- .github/workflows/awsfulltest.yml | 4 ---- .github/workflows/awstest.yml | 3 --- nextflow.config | 1 - 3 files changed, 8 deletions(-) diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 6cc899f9..7a63407f 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -31,10 +31,6 @@ jobs: - name: Install awscli run: conda install -c conda-forge awscli - name: Start AWS batch job - # TODO nf-core: You can customise AWS full pipeline tests as required - # Add full size test data (but still relatively small datasets for few samples) - # on the `test_full.config` test runs with only one set of parameters - # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command run: | aws batch submit-job \ --region eu-west-1 \ diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 2d0de82e..fd2bc23d 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -28,9 +28,6 @@ jobs: - name: Install awscli run: conda install -c conda-forge awscli - name: Start AWS batch job - # TODO nf-core: You can customise CI pipeline run tests as required - # For example: adding multiple test runs with different parameters - # Remember that you can parallelise this by using strategy.matrix run: | aws batch submit-job \ --region eu-west-1 \ diff --git a/nextflow.config b/nextflow.config index 5a9cee10..206ac8b9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -9,7 +9,6 @@ params { // Workflow flags - // TODO nf-core: Specify your pipeline's command line flags outdir = './results' publish_dir_mode = 'copy' From 94793748c1ff9bf49590b03229b29d6b452fa870 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Wed, 7 Apr 2021 19:33:05 +0200 Subject: [PATCH 049/112] updates + lucidchart ref --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index 37a04580..56ed6436 100644 --- a/README.md +++ b/README.md @@ -21,6 +21,7 @@ The workflow is based on the OpenMS C++ framework for computational mass spectro The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It comes with docker containers making installation trivial and results highly reproducible. ![overview](assets/MHCquant_scheme.png) +(This chart was created with the help of [Lucidchart](https://www.lucidchart.com)) ## Quick Start From 3db1e5ca2d368f80f6f0717a660425b7ea83f7ca Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 8 Apr 2021 16:17:41 +0200 Subject: [PATCH 050/112] rename one-time usage processes to 'tool_function' naming and create uniform modules for same functions 'align' & 'export' --- bin/check_samplesheet.py | 22 +- conf/modules.config | 4 + main.nf | 296 +++++++++--------- modules/local/process/Xalign_idxml_files.nf | 34 -- modules/local/process/Xalign_mzml_files.nf | 34 -- modules/local/process/export_mztab.nf | 33 -- modules/local/process/export_mztab_perc.nf | 37 --- modules/local/process/filter_by_q_value.nf | 2 +- .../process/generate_proteins_from_vcf.nf | 12 +- ...oy_database.nf => openms_decoydatabase.nf} | 2 +- ...y_rate.nf => openms_falsediscoveryrate.nf} | 6 +- ... => openms_featurefinderidentification.nf} | 36 +-- ....nf => openms_featurelinkerunlabeledkd.nf} | 23 +- ...flicts.nf => openms_idconflictresolver.nf} | 19 +- ...gned_idxml_files.nf => openms_idmerger.nf} | 2 +- ....nf => openms_mapaligneridentification.nf} | 7 +- ...nsformer.nf => openms_maprttransformer.nf} | 8 +- ...ab_exporter.nf => openms_mztabexporter.nf} | 22 +- ...k_picking.nf => openms_peakpickerhires.nf} | 2 +- ...x_peptides.nf => openms_peptideindexer.nf} | 2 +- ...tab_psm.nf => openms_percolatoradapter.nf} | 31 +- ...lator.nf => openms_psmfeatureextractor.nf} | 2 +- ...on_time_predictor.nf => openms_rtmodel.nf} | 2 +- ...{export_text.nf => openms_textexporter.nf} | 23 +- ...rsion.nf => openms_thermorawfileparser.nf} | 2 +- modules/local/process/predict_psms.nf | 11 +- modules/local/process/samplesheet_check.nf | 5 +- modules/local/process/xalign_ids.nf | 37 --- modules/local/subworkflow/input_check.nf | 2 +- .../refine_fdr_on_predicted_subset.nf | 44 +-- 30 files changed, 292 insertions(+), 470 deletions(-) delete mode 100644 modules/local/process/Xalign_idxml_files.nf delete mode 100644 modules/local/process/Xalign_mzml_files.nf delete mode 100644 modules/local/process/export_mztab.nf delete mode 100644 modules/local/process/export_mztab_perc.nf rename modules/local/process/{generate_decoy_database.nf => openms_decoydatabase.nf} (97%) rename modules/local/process/{openms_false_discovery_rate.nf => openms_falsediscoveryrate.nf} (84%) rename modules/local/process/{quantify_identifications_targeted.nf => openms_featurefinderidentification.nf} (55%) rename modules/local/process/{link_extracted_features.nf => openms_featurelinkerunlabeledkd.nf} (67%) rename modules/local/process/{resolve_conflicts.nf => openms_idconflictresolver.nf} (67%) rename modules/local/process/{merge_aligned_idxml_files.nf => openms_idmerger.nf} (96%) rename modules/local/process/{openms_map_aligner_identification.nf => openms_mapaligneridentification.nf} (78%) rename modules/local/process/{openms_map_rt_transformer.nf => openms_maprttransformer.nf} (80%) rename modules/local/process/{openms_mztab_exporter.nf => openms_mztabexporter.nf} (63%) rename modules/local/process/{peak_picking.nf => openms_peakpickerhires.nf} (96%) rename modules/local/process/{index_peptides.nf => openms_peptideindexer.nf} (97%) rename modules/local/process/{export_mztab_psm.nf => openms_percolatoradapter.nf} (52%) rename modules/local/process/{extract_psm_features_for_percolator.nf => openms_psmfeatureextractor.nf} (96%) rename modules/local/process/{train_retention_time_predictor.nf => openms_rtmodel.nf} (96%) rename modules/local/process/{export_text.nf => openms_textexporter.nf} (60%) rename modules/local/process/{raw_file_conversion.nf => openms_thermorawfileparser.nf} (95%) delete mode 100644 modules/local/process/xalign_ids.nf diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 97bf1006..91a47f65 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -41,11 +41,11 @@ def check_samplesheet(file_in, file_out): """ This function checks that the samplesheet follows the following structure: - ID,Sample,Condition,Filename - 1,WT,A,WT_A.raw - 2,WT,B,WT_B.raw - 3,KO,A,KO_A.raw - 4,KO,B,KO_B.raw + ID\tSample\tCondition\tReplicateFileName + 1\tWT\tA\tWT_A.raw + 2\tWT\tB\tWT_B.raw + 3\tKO\tA\tKO_A.raw + 4\tKO\tB\tKO_B.raw """ sample_run_dict = {} @@ -53,15 +53,15 @@ def check_samplesheet(file_in, file_out): ## Check header MIN_COLS = 4 - HEADER = ["ID", "Sample", "Condition", "Filename"] - header = [x.strip('"') for x in fin.readline().strip().split(",")] + HEADER = ["ID", "Sample", "Condition", "ReplicateFileName"] + header = [x.strip('"') for x in fin.readline().strip().split("\t")] if header[: len(HEADER)] != HEADER: - print("ERROR: Please check samplesheet header -> {} != {}".format(",".join(header), ",".join(HEADER))) + print("ERROR: Please check samplesheet header -> {} != {}".format("\t".join(header), "\t".join(HEADER))) sys.exit(1) ## Check sample entries for line in fin: - lspl = [x.strip().strip('"') for x in line.strip().split(",")] + lspl = [x.strip().strip('"') for x in line.strip().split("\t")] ## Check valid number of columns per row if len(lspl) < len(HEADER): @@ -123,13 +123,13 @@ def check_samplesheet(file_in, file_out): make_dir(out_dir) with open(file_out, "w") as fout: - fout.write(",".join(["ID", "Filename"]) + "\n") + fout.write("\t".join(["ID", "Filename"]) + "\n") for condition in sorted(sample_run_dict.keys()): for sample in sorted(sample_run_dict[condition].keys()): ## Write to file for idx, sample_info in enumerate(sample_run_dict[condition][sample]): sample_id = "{}_{}_{}".format(sample, condition, idx + 1) - fout.write(",".join([sample_id] + sample_info) + "\n") + fout.write("\t".join([sample_id] + sample_info) + "\n") def main(args=None): diff --git a/conf/modules.config b/conf/modules.config index f7b86ab7..0a02a18a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -25,5 +25,9 @@ params { 'openms_comet_adapter' { args = "-precursor_mass_tolerance ${params.precursor_mass_tolerance} -fragment_bin_tolerance ${params.fragment_mass_tolerance} -fragment_bin_offset ${params.fragment_bin_offset} -num_hits ${params.num_hits} -digest_mass_range ${params.digest_mass_range} -max_variable_mods_in_peptide ${params.number_mods} -allowed_missed_cleavages 0 -precursor_charge ${params.prec_charge} -activation_method ${params.activation_method} -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} -enzyme '${params.enzyme}' -spectrum_batch_size ${params.spectrum_batch_size}" } + + 'generate_proteins_from_vcf' { + args= "-t ${params.variant_annotation_style} -r ${params.variant_reference}" + } } } \ No newline at end of file diff --git a/main.nf b/main.nf index 8708b6c6..b7ca9833 100644 --- a/main.nf +++ b/main.nf @@ -123,14 +123,12 @@ ms_files.raw.set { input_raws } // TODO: test this with a allele sheet if (params.predict_class_1 || params.predict_class_2) { allele_sheet = file(params.allele_sheet, checkIfExists: true) - + Channel.from( allele_sheet ) .splitCsv(header: true, sep:'\t') .multiMap { col -> - sample: "${col.Sample}" - classI: "${col.HLA_Alleles_Class_1}" - classII: "${col.HLA_Alleles_Class_2}" } - // .map { col -> tuple("${col.Sample}", "${col.HLA_Alleles_Class_1}", "${col.HLA_Alleles_Class_2}") } + classI: ["${col.Sample}", "${col.HLA_Alleles_Class_1}"] + classII: ["${col.Sample}", "${col.HLA_Alleles_Class_2}"] } .set { ch_alleles_from_sheet } } else { Channel.empty().multiMap { @@ -156,8 +154,15 @@ if (params.include_proteins_from_vcf) { /* -- SET CONFIGURATION VARIABLES -- */ //////////////////////////////////////////////////// -// Database options +// Variant options +// variant_indel_filter = params.variant_indel_filter ? '-fINDEL' : '' +// variant_frameshift_filter = params.variant_frameshift_filter ? '-fFS' : '' +// variant_snp_filter = params.variant_snp_filter ? '-fSNP' : '' + if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } +if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } +if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } + // Mass Spectronomy data processing options x_ions = params.use_x_ions ? '-use_X_ions true' : '' @@ -169,18 +174,12 @@ rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level - -// Variants -if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } -if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } - //////////////////////////////////////////////////// /* -- CREATE CHANNELS -- */ //////////////////////////////////////////////////// // Input fasta file if( params.include_proteins_from_vcf) { - println "include proteins" Channel .fromPath( params.fasta ) .combine( ch_samples_from_sheet ) @@ -193,7 +192,6 @@ if( params.include_proteins_from_vcf) { input_fasta_2 = Channel.empty() } else if( params.skip_decoy_generation) { - println "skip decoy" Channel .fromPath( params.fasta ) .combine( ch_samples_from_sheet ) @@ -204,7 +202,6 @@ if( params.include_proteins_from_vcf) { input_fasta_vcf = Channel.empty() } else { - println "other" Channel .fromPath( params.fasta ) .combine( ch_samples_from_sheet ) @@ -217,12 +214,12 @@ if( params.include_proteins_from_vcf) { input_fasta_2 = Channel.empty() } -// Channel -// .fromPath( params.fasta ) -// .combine( ch_samples_from_sheet ) -// .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") -// .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } -// .set { input_fasta } +Channel + .fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .set { input_fasta } // Allele class 1 if( params.predict_class_1){ @@ -239,7 +236,7 @@ if( params.predict_class_2){ ch_alleles_from_sheet.classII .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap {it -> [tuple("id", it[0].toString(), it[2])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") + .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") .set { peptides_class_2_alleles } } else { @@ -416,41 +413,41 @@ def hasExtension(it, extension) { def modules = params.modules.clone() def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] def openms_comet_adapter_options = modules['openms_comet_adapter'] +def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] +// def quantify_id_targeted_options = modules['quantify_id_targeted'] + openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor +generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter // include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) -// Example include {FASTQC} from './modules/fastqc.nf' addParams(option: modules['fastqc']) -include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: [:] ) -include { GENERATE_DECOY_DB } from './modules/local/process/generate_decoy_database' addParams( options: [:] ) -include { RAW_FILE_CONVERSION } from './modules/local/process/raw_file_conversion' addParams( options: [:] ) -include { PEAK_PICKING } from './modules/local/process/peak_picking' addParams( options: [:] ) -// include { DB_SEARCH_COMET } from './modules/local/process/db_search_comet' addParams( options: [:] ) -include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) -include { INDEX_PEPTIDES } from './modules/local/process/index_peptides' addParams( options: [:] ) -include { OPENMS_FALSE_DISCOVERY_RATE } from './modules/local/process/openms_false_discovery_rate' addParams( options: [:] ) +include { INPUT_CHECK } from './modules/local/subworkflow/input_check' addParams( options: [:] ) +include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) +include { OPENMS_DECOYDATABASE } from './modules/local/process/openms_decoydatabase' addParams( options: [:] ) +include { OPENMS_THERMORAWFILEPARSER } from './modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) +include { OPENMS_PEAKPICKERHIRES } from './modules/local/process/openms_peakpickerhires' addParams( options: [:] ) +include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) +include { OPENMS_PEPTIDEINDEXER } from './modules/local/process/openms_peptideindexer' addParams( options: [:] ) +include { OPENMS_FALSEDISCOVERYRATE } from './modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) -include { OPENMS_MAP_ALIGNER_IDENTIFICATION } from './modules/local/process/openms_map_aligner_identification' addParams( options: openms_map_aligner_identification_options ) +include { OPENMS_MAPALIGNERIDENTIFICATION } from './modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) -// include { ALIGN_MZML_FILES } from './modules/local/process/align_mzml_files' addParams( options: [:] ) -// include { ALIGN_IDXML_FILES } from './modules/local/process/align_idxml_files' addParams( options: [:] ) include { - OPENMS_MAP_RT_TRANSFORMER as OPENMS_MAP_RT_TRANSFORMER_MZML - OPENMS_MAP_RT_TRANSFORMER as OPENMS_MAP_RT_TRANSFORMER_IDXML } from './modules/local/process/openms_map_rt_transformer' addParams( options: [:] ) + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from './modules/local/process/openms_maprttransformer' addParams( options: [:] ) -include { MERGE_ALIGNED_IDMXL_FILES } from './modules/local/process/merge_aligned_idxml_files' addParams( options: [:] ) -include { EXTRACT_PSM_FEATURES_FOR_PERCOLATOR } from './modules/local/process/extract_psm_features_for_percolator' addParams( options: [:] ) +include { OPENMS_IDMERGER } from './modules/local/process/openms_idmerger' addParams( options: [:] ) +include { OPENMS_PSMFEATUREEXTRACTOR } from './modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) include { RUN_PERCOLATOR } from './modules/local/process/run_percolator' addParams( options: [:] ) include { FILTER_BY_Q_VALUE } from './modules/local/process/filter_by_q_value' addParams( options: [:] ) include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( options: [:] ) -include { OPENMS_MZTAB_EXPORTER } from './modules/local/process/openms_mztab_exporter' addParams( options: [:] ) +include { OPENMS_FEATUREFINDERIDENTIFICATION } from './modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) +include { OPENMS_FEATURELINKERUNLABELEDKD } from './modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) +include { OPENMS_IDCONFLICTRESOLVER } from './modules/local/process/openms_idconflictresolver' addParams( options: [:] ) +include { OPENMS_TEXTEXPORTER } from './modules/local/process/openms_textexporter' addParams( options: [:] ) +include { OPENMS_MZTABEXPORTER } from './modules/local/process/openms_mztabexporter' addParams( options: [:] ) -include { QUANTIFY_IDENTIFICATION_TARGETED } from './modules/local/process/quantify_identifications_targeted' addParams( options: [:] ) -include { LINK_EXTRACTED_FEATURES } from './modules/local/process/link_extracted_features' addParams( options: [:] ) -include { RESOLVE_CONFLICTS } from './modules/local/process/resolve_conflicts' addParams( options: [:] ) -include { EXPORT_TEXT } from './modules/local/process/export_text' addParams( options: [:] ) -include { EXPORT_MZTAB } from './modules/local/process/export_mztab' addParams( options: [:] ) include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) @@ -463,7 +460,7 @@ include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from './modules/loca include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { TRAIN_RETENTION_TIME_PREDICTOR } from './modules/local/process/train_retention_time_predictor' addParams( options: [:] ) +include { OPENMS_RTMODEL } from './modules/local/process/openms_rtmodel' addParams( options: [:] ) include { PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES } from './modules/local/process/predict_retention_times_of_found_peptides' addParams( options: [:] ) include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_retention_times_of_possible_neoepitopes' addParams( options: [:] ) @@ -479,143 +476,142 @@ workflow { // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) + // TODO: Include properly // DONE: Input based on the meta id // INPUT_CHECK(sample_sheet) - // .map { meta, raw -> meta.id = meta.id.split('_')[0..-2].join('_') - // [ meta, raw ] }.view() + // .map { meta, raw -> meta.id = meta.id.split('_')[0..-1].join('_') + // [ meta, raw ] } // .groupTuple(by: [0]) // .map { it -> [ it[0], it[1].flatten() ] } - // .set { ch_samples_from_sheet } + // .set { ch_samples_from_sheet } + //////////////////////////////////////////////////////////////////////////////////////////// // If specified translate variants to proteins and include in reference fasta - ////////////////////////////////////////////////////////////////////////////////////////////// - //TODO: Make a subworkflow, proceed with the new container - //TODO: change the different parameters to an options.args - GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1), variant_indel_filter, variant_snp_filter, variant_frameshift_filter) - // Generate reversed decoy database - GENERATE_DECOY_DB(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out[0])) - ////////////////////////////////////////////////////////////////////////////////////////////// + GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) + ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) + //Generate reversed decoy database + OPENMS_DECOYDATABASE(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out[0])) + ch_software_versions = ch_software_versions.mix(OPENMS_DECOYDATABASE.out[1].first().ifEmpty(null)) // Raw file conversion - RAW_FILE_CONVERSION(input_raws) - - ////////////////////////////////////////////////////////////////////////////////////////////// - // TODO: create if statement, remove when from file - // Optional: Run Peak Picking as Preprocessing - PEAK_PICKING(input_mzmls_unpicked) - // Run comet database search - //TODO: change the different parameters to an options.args - // DB_SEARCH_COMET(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true) , a_ions, c_ions, x_ions, z_ions, NL_ions, rm_precursor) - OPENMS_COMETADAPTER(RAW_FILE_CONVERSION.out[0].mix(input_mzmls.mix(PEAK_PICKING.out[0])).join(GENERATE_DECOY_DB.out[0].mix(input_fasta_1), by:1, remainder:true)) - // Index decoy and target hits - // input_fasta.view() - // GENERATE_DECOY_DB.out[0].view() - // DB_SEARCH_COMET.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta), by:1).view() - INDEX_PEPTIDES(OPENMS_COMETADAPTER.out[0].join(GENERATE_DECOY_DB.out[0].mix(input_fasta_2), by:1)) - ////////////////////////////////////////////////////////////////////////////////////////////// - // Calculate fdr for id based alignment - // TODO: create if statement, remove when from file - OPENMS_FALSE_DISCOVERY_RATE(INDEX_PEPTIDES.out[0]) - // Filter fdr for id based alignment - FILTER_FDR_FOR_ID_ALIGNMENT(OPENMS_FALSE_DISCOVERY_RATE.out.idxml) - // Compute alignment rt transformation - OPENMS_MAP_ALIGNER_IDENTIFICATION(FILTER_FDR_FOR_ID_ALIGNMENT.out.idxml) - - // TODO: resolve the ugly-ness - //ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(GENERATE_DECOY_DB.out[1].first().ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(RAW_FILE_CONVERSION.out[1].first().ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(PEAK_PICKING.out[1].first().ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(DB_SEARCH_COMET.out[1].first().ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(INDEX_PEPTIDES.out[1].first().ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(FILTER_FDR_FOR_ID_ALIGNMENT.out[1].first().ifEmpty(null)) - //ch_software_versions = ch_software_versions.mix(OPENMS_MAP_ALIGNER_IDENTIFICATION.out[1].first().ifEmpty(null)) - - // Intermediate Step to join RT transformation files with mzml and idxml channels + OPENMS_THERMORAWFILEPARSER(input_raws) + ch_software_versions = ch_software_versions.mix(OPENMS_THERMORAWFILEPARSER.out[1].first().ifEmpty(null)) + //////////////////////////////////////////////////////////////////////////////////////////// + //TODO: create if statement, remove when from file + //Optional: Run Peak Picking as Preprocessing + OPENMS_PEAKPICKERHIRES(input_mzmls_unpicked) + ch_software_versions = ch_software_versions.mix(OPENMS_PEAKPICKERHIRES.out[1].first().ifEmpty(null)) + //Run comet database search + OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out[0].mix(input_mzmls.mix(OPENMS_PEAKPICKERHIRES.out[0])).join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_1), by:1, remainder:true)) + ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out[1].first().ifEmpty(null)) + //Index decoy and target hits + OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_2), by:1)) + ch_software_versions = ch_software_versions.mix(OPENMS_PEPTIDEINDEXER.out[1].first().ifEmpty(null)) + ////////////////////////////////////////////////////////////////////////////////////////// + //Calculate fdr for id based alignment + //TODO: create if statement, remove when from file + OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) + ch_software_versions = ch_software_versions.mix(OPENMS_FALSEDISCOVERYRATE.out[1].first().ifEmpty(null)) + //Filter fdr for id based alignment + FILTER_FDR_FOR_ID_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml) + ch_software_versions = ch_software_versions.mix(FILTER_FDR_FOR_ID_ALIGNMENT.out[1].first().ifEmpty(null)) + //Compute alignment rt transformation + OPENMS_MAPALIGNERIDENTIFICATION(FILTER_FDR_FOR_ID_ALIGNMENT.out.idxml) + ch_software_versions = ch_software_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out[1].first().ifEmpty(null)) + + //Intermediate Step to join RT transformation files with mzml and idxml channels if(!params.skip_quantification) { input_mzmls - .mix(RAW_FILE_CONVERSION.out.mzml) - .mix(PEAK_PICKING.out.mzml) + .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) + .mix(OPENMS_PEAKPICKERHIRES.out.mzml) .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(OPENMS_MAP_ALIGNER_IDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) .set{joined_trafos_mzmls} - INDEX_PEPTIDES.out.idxml + OPENMS_PEPTIDEINDEXER.out.idxml .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(OPENMS_MAP_ALIGNER_IDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) + .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) .set{joined_trafos_ids} id_files_idx_original = Channel.empty() } else { joined_trafos_mzmls = Channel.empty() joined_trafos_ids = Channel.empty() - id_files_idx_original = INDEX_PEPTIDES.out.idxml + id_files_idx_original = OPENMS_PEPTIDEINDEXER.out.idxml } - // Align mzML files using trafoXMLs - OPENMS_MAP_RT_TRANSFORMER_MZML(joined_trafos_mzmls) - // Align unfiltered idXMLfiles using trafoXMLs - OPENMS_MAP_RT_TRANSFORMER_IDXML(joined_trafos_ids) - - //////////////////////////////////////////////////////////////////////////////////////////////// - - // Merge aligned idXMLfiles - MERGE_ALIGNED_IDMXL_FILES(OPENMS_MAP_RT_TRANSFORMER_IDXML.out[0].mix(id_files_idx_original).groupTuple(by: 1)) - // Extract PSM features for Percolator - EXTRACT_PSM_FEATURES_FOR_PERCOLATOR(MERGE_ALIGNED_IDMXL_FILES.out.idxml) - // Run Percolator - RUN_PERCOLATOR(EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out.idxml, fdr_level) - // Filter by percolator q-value + //Align mzML files using trafoXMLs + OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) + ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out[1].first().ifEmpty(null)) + //Align unfiltered idXMLfiles using trafoXMLs + OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) + ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out[1].first().ifEmpty(null)) + //////////////////////////////////////////////////////////////////////////////////////////// + //Merge aligned idXMLfiles + OPENMS_IDMERGER(OPENMS_MAPRTTRANSFORMERIDXML.out[0].mix(id_files_idx_original).groupTuple(by: 1)) + ch_software_versions = ch_software_versions.mix(OPENMS_IDMERGER.out[1].first().ifEmpty(null)) + //Extract PSM features for Percolator + OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) + ch_software_versions = ch_software_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out[1].first().ifEmpty(null)) + //Run Percolator + RUN_PERCOLATOR(OPENMS_PSMFEATUREEXTRACTOR.out.idxml, fdr_level) + ch_software_versions = ch_software_versions.mix(RUN_PERCOLATOR.out[1].first().ifEmpty(null)) + //Filter by percolator q-value FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out.idxml) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset - /////////////////////////////////////////////////////////////////////////////////////////// - // Refine_fdr_on_predicted_subset - // TODO: change the different parameters to an options.args - //if ( params.refine_fdr_on_predicted_subset) { - - REFINE_FDR_ON_PREDICTED_SUBSET ( - FILTER_BY_Q_VALUE.out[0], - EXTRACT_PSM_FEATURES_FOR_PERCOLATOR.out[0], - peptides_class_1_alleles, - fdr_level, - FILTER_FDR_FOR_ID_ALIGNMENT.out[0], - OPENMS_MAP_RT_TRANSFORMER_MZML.out[0] - ) - // TODO: What if there is no REFINE_FDR_ON_PREDICTED_SUBSET output - joined_mzmls_ids_quant = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] - // } - + ch_software_versions = ch_software_versions.mix(FILTER_BY_Q_VALUE.out[1].first().ifEmpty(null)) + /////////////////////////////////////////////////////////////////////////////////////// + //Refine_fdr_on_predicted_subset + //TODO: change the different parameters to an options.args + if ( params.refine_fdr_on_predicted_subset) { + // Run the following subworkflow + REFINE_FDR_ON_PREDICTED_SUBSET ( + FILTER_BY_Q_VALUE.out[0], // Added the condition column... might become obsolete later + OPENMS_PSMFEATUREEXTRACTOR.out[0], + peptides_class_1_alleles, + fdr_level // TODO: Add the following parameters to a option.args + ) + // Define the outcome of the paramer to a fixed variable + // filter_refined_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] + // } else { + // filter_refined_q_value = Channel.empty() + } //////////////////////////////////////////////////////////////////////////////////////////////// + //FILTER_FDR_FOR_ID_ALIGNMENT.out[0] + //.flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } + //.join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) + //.combine( FILTER_BY_Q_VALUE.out[0].flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } + // .mix( filter_refined_q_value ), by: 1 ) + //.set{ joined_mzmls_ids_quant } + //// .ifEmpty('Hello') +// ////////////////////////////////////////////////////////////////////////////////////////////////// - // TODO: create if statement, remove when from file - // Quantify identifications using targeted feature extraction - QUANTIFY_IDENTIFICATION_TARGETED(joined_mzmls_ids_quant) - // Link extracted features - LINK_EXTRACTED_FEATURES(QUANTIFY_IDENTIFICATION_TARGETED.out.featurexml.groupTuple(by:1)) - // Resolve conflicting ids matching to the same feature - RESOLVE_CONFLICTS(LINK_EXTRACTED_FEATURES.out.consensusxml) + //if (! params.skip_quantification) { + // // Quantify identifications using targeted feature extraction + // OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) + // // Link extracted features + // OPENMS_FEATURELINKERUNLABELEDKD(OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml.groupTuple(by:1)) + // // Resolve conflicting ids matching to the same feature + // OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) + //} ////////////////////////////////////////////////////////////////////////////////////////////////// - - // Export all information as text to csv - EXPORT_TEXT(RESOLVE_CONFLICTS.out.consensusxml) - // Export all information as mzTab - EXPORT_MZTAB(RESOLVE_CONFLICTS.out.consensusxml) - -// //OPENMS_MZTAB_EXPORTER( - // RESOLVE_CONFLICTS.out.consensusxml +// + //// Export all information as text to csv + //OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) + //// Export all information as mzTab + //OPENMS_MZTABEXPORTER( + // OPENMS_IDCONFLICTRESOLVER.out.consensusxml // .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} //) -// //OPENMS_MZTAB_EXPORTER.out[0].view() -// ////////////////////////////////////////////////////////////////////////////////////////////// //// TODO: Make a subworkflow, proceed with the new container //// START: //// If specified predict peptides using MHCFlurry - //PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(EXPORT_MZTAB.out.mztab.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope + //PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope //// Preprocess found peptides for MHCNuggets prediction class 2 - //PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(EXPORT_MZTAB.out.mztab) // Note for replacement epytope + //PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) // Note for replacement epytope //// Predict found peptides using MHCNuggets class 2 //PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope //// Postprocess predicted MHCNuggets peptides class 2 @@ -626,9 +622,9 @@ workflow { //// Predict all possible class 2 neoepitopes from vcf //PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope //// Resolve found neoepitopes - //RESOLVE_FOUND_NEOEPITOPES(EXPORT_MZTAB.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + //RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) //// Resolve found class 2 neoepitopes - //RESOLVE_FOUND_CLASS_2_NEOEPITOPES(EXPORT_MZTAB.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + //RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) //// Predict class 1 neoepitopes MHCFlurry //PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) // Note for replacement epytope //// Preprocess resolved neoepitopes in a format that MHCNuggets understands @@ -639,11 +635,11 @@ workflow { //POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) // Note for replacement epytope // //// Train Retention Times Predictor - //TRAIN_RETENTION_TIME_PREDICTOR(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value)) + //OPENMS_RTMODEL(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value)) //// Retention Times Predictor Found Peptides - //PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value).join(TRAIN_RETENTION_TIME_PREDICTOR.out.complete, by:[0,1])) + //PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value).join(OPENMS_RTMODEL.out.complete, by:[0,1])) //// Retention Times Predictor possible Neoepitopes - //PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(TRAIN_RETENTION_TIME_PREDICTOR.out.complete, by:[0,1])) + //PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(OPENMS_RTMODEL.out.complete, by:[0,1])) //// END // diff --git a/modules/local/process/Xalign_idxml_files.nf b/modules/local/process/Xalign_idxml_files.nf deleted file mode 100644 index c9f99915..00000000 --- a/modules/local/process/Xalign_idxml_files.nf +++ /dev/null @@ -1,34 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process ALIGN_IDXML_FILES { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(idxml_file_align), file(idxml_file_trafo) - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_aligned.idXML"), emit: idxml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - """ - MapRTTransformer -in ${idxml_file_align} \\ - -trafo_in ${idxml_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_idx_aligned.idXML \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/Xalign_mzml_files.nf b/modules/local/process/Xalign_mzml_files.nf deleted file mode 100644 index efc4ac89..00000000 --- a/modules/local/process/Xalign_mzml_files.nf +++ /dev/null @@ -1,34 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process ALIGN_MZML_FILES { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(mzml_file_align), file(id_file_trafo) - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_aligned.mzML"), emit: mzml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - """ - MapRTTransformer -in ${mzml_file_align} \\ - -trafo_in ${id_file_trafo} \\ - -out ${Sample}_${Condition}_${id}_aligned.mzML \\ - -threads $task.cpus - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/export_mztab.nf b/modules/local/process/export_mztab.nf deleted file mode 100644 index c70c2337..00000000 --- a/modules/local/process/export_mztab.nf +++ /dev/null @@ -1,33 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -process EXPORT_MZTAB { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(Sample), file(feature_file_2) - - output: - tuple val("id"), val("$Sample"), file("${Sample}.mzTab"), emit: mztab - path "*.version.txt", emit: version - - script: - """ - MzTabExporter -in ${feature_file_2} \\ - -out ${Sample}.mzTab \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} diff --git a/modules/local/process/export_mztab_perc.nf b/modules/local/process/export_mztab_perc.nf deleted file mode 100644 index a6e609bb..00000000 --- a/modules/local/process/export_mztab_perc.nf +++ /dev/null @@ -1,37 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process EXPORT_MZTAB_PERC { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), file(percolator_mztab) - - output: - tuple val("$id"), val("$Sample"), file("*.mzTab"), emit: mztab - path "*.version.txt", emit: version - - when: - params.refine_fdr_on_predicted_subset - - script: - """ - MzTabExporter -in ${percolator_mztab} \\ - -out ${Sample}_all_ids_merged_psm_perc_filtered.mzTab \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/filter_by_q_value.nf b/modules/local/process/filter_by_q_value.nf index 50517044..62fcb385 100644 --- a/modules/local/process/filter_by_q_value.nf +++ b/modules/local/process/filter_by_q_value.nf @@ -19,7 +19,7 @@ process FILTER_BY_Q_VALUE { tuple val(id), val(Sample), val(Condition), file(id_file_perc) output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged_psm_perc_filtered.idXML"), emit: idxml + tuple val(id), val(Sample), val(Condition), file("*_all_ids_merged_psm_perc_filtered.idXML"), emit: idxml path "*.version.txt", emit: version //when: diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf index fee2b173..1f2d1bf0 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -1,7 +1,8 @@ // Import generic module functions include { initOptions; saveFiles } from './functions' -params.options = [:] +params.option = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' @@ -21,12 +22,9 @@ process GENERATE_PROTEINS_FROM_VCF { input: tuple val(Sample), val(id), file(fasta_file), val(d), file(vcf_file) - val variant_indel_filter - val variant_snp_filter - val variant_frameshift_filter output: - tuple val("$id"), val("$Sample"), file("${Sample}_${fasta_file.baseName}_added_vcf.fasta"), emit: vcf_fasta + tuple val("$id"), val("$Sample"), file("*_vcf.fasta"), emit: vcf_fasta path "*.version.txt", emit: version when: @@ -34,10 +32,10 @@ process GENERATE_PROTEINS_FROM_VCF { script: """ - variants2fasta.py -v ${vcf_file} -t ${params.variant_annotation_style} -r ${params.variant_reference} -f ${fasta_file} -o ${Sample}_${fasta_file.baseName}_added_vcf.fasta ${variant_indel_filter} ${variant_snp_filter} ${variant_frameshift_filter} + variants2fasta.py -v ${vcf_file} -f ${fasta_file} -o ${Sample}_${fasta_file.baseName}_added_vcf.fasta $options.args echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt - mhcflurry-predict --version &> mhcflurry.version.txt + echo \$(mhcflurry-predict --version 2>&1) | sed 's/^.*mhcflurry //; s/ .*\$//' &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/generate_decoy_database.nf b/modules/local/process/openms_decoydatabase.nf similarity index 97% rename from modules/local/process/generate_decoy_database.nf rename to modules/local/process/openms_decoydatabase.nf index 072e165f..3a7361bd 100644 --- a/modules/local/process/generate_decoy_database.nf +++ b/modules/local/process/openms_decoydatabase.nf @@ -4,7 +4,7 @@ include { saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process GENERATE_DECOY_DB { +process OPENMS_DECOYDATABASE { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" diff --git a/modules/local/process/openms_false_discovery_rate.nf b/modules/local/process/openms_falsediscoveryrate.nf similarity index 84% rename from modules/local/process/openms_false_discovery_rate.nf rename to modules/local/process/openms_falsediscoveryrate.nf index 0faab5b0..529fc5db 100644 --- a/modules/local/process/openms_false_discovery_rate.nf +++ b/modules/local/process/openms_falsediscoveryrate.nf @@ -4,7 +4,7 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process OPENMS_FALSE_DISCOVERY_RATE { +process OPENMS_FALSEDISCOVERYRATE { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -24,8 +24,10 @@ process OPENMS_FALSE_DISCOVERY_RATE { !params.skip_quantification script: + def software = getSoftwareName(task.process) + """ FalseDiscoveryRate -in ${id_file_idx} -protein 'false' -out ${Sample}_${Condition}_${id}_idx_fdr.idXML -threads ${task.cpus} - FileInfo --help &> openms.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/quantify_identifications_targeted.nf b/modules/local/process/openms_featurefinderidentification.nf similarity index 55% rename from modules/local/process/quantify_identifications_targeted.nf rename to modules/local/process/openms_featurefinderidentification.nf index 66d513ee..197cdc0e 100644 --- a/modules/local/process/quantify_identifications_targeted.nf +++ b/modules/local/process/openms_featurefinderidentification.nf @@ -1,10 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process QUANTIFY_IDENTIFICATION_TARGETED { +process OPENMS_FEATUREFINDERIDENTIFICATION { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -23,29 +23,17 @@ process QUANTIFY_IDENTIFICATION_TARGETED { tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML"), emit: featurexml path "*.version.txt", emit: version - when: - !params.skip_quantification - script: - if (!params.quantification_fdr){ - """ - FeatureFinderIdentification -in ${mzml_quant} \\ - -id ${id_file_quant} \\ - -out ${Sample}_${id}.featureXML \\ - -threads ${task.cpus} + def software = getSoftwareName(task.process) + + if (!params.quantification_fdr){ + arguments = "-id ${id_file_quant}" + } else { + arguments = "-id ${id_file_quant_int} -id_ext ${id_file_quant} -svm:min_prob ${params.quantification_min_prob}" + } - FileInfo --help &> openms.version.txt """ - } else { + FeatureFinderIdentification -in ${mzml_quant} -out ${Sample}_${id}.featureXML -threads ${task.cpus} $arguments + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ - FeatureFinderIdentification -in ${mzml_quant} \\ - -id ${id_file_quant_int} \\ - -id_ext ${id_file_quant} \\ - -svm:min_prob ${params.quantification_min_prob} \\ - -out ${Sample}_${id}.featureXML \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ - } -} \ No newline at end of file +} \ No newline at end of file diff --git a/modules/local/process/link_extracted_features.nf b/modules/local/process/openms_featurelinkerunlabeledkd.nf similarity index 67% rename from modules/local/process/link_extracted_features.nf rename to modules/local/process/openms_featurelinkerunlabeledkd.nf index 2561e802..68fd03a7 100644 --- a/modules/local/process/link_extracted_features.nf +++ b/modules/local/process/openms_featurelinkerunlabeledkd.nf @@ -1,10 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process LINK_EXTRACTED_FEATURES { +process OPENMS_FEATURELINKERUNLABELEDKD { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -22,16 +22,15 @@ process LINK_EXTRACTED_FEATURES { output: tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML"), emit: consensusxml path "*.version.txt", emit: version - - when: - !params.skip_quantification - + script: - """ - FeatureLinkerUnlabeledKD -in ${features} \\ - -out '${Sample}_all_features_merged.consensusXML' \\ - -threads ${task.cpus} + def software = getSoftwareName(task.process) + + """ + FeatureLinkerUnlabeledKD -in ${features} \\ + -out '${Sample}_all_features_merged.consensusXML' \\ + -threads ${task.cpus} - FileInfo --help &> openms.version.txt - """ + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/resolve_conflicts.nf b/modules/local/process/openms_idconflictresolver.nf similarity index 67% rename from modules/local/process/resolve_conflicts.nf rename to modules/local/process/openms_idconflictresolver.nf index 07133c8f..a0f79e45 100644 --- a/modules/local/process/resolve_conflicts.nf +++ b/modules/local/process/openms_idconflictresolver.nf @@ -4,7 +4,7 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process RESOLVE_CONFLICTS { +process OPENMS_IDCONFLICTRESOLVER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" @@ -18,16 +18,15 @@ process RESOLVE_CONFLICTS { output: tuple val(Sample), file("${Sample}_resolved.consensusXML"), emit: consensusxml path "*.version.txt", emit: version - - when: - !params.skip_quantification - + script: + def software = getSoftwareName(task.process) + """ - IDConflictResolver -in ${consensus} \\ - -out ${Sample}_resolved.consensusXML \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt + IDConflictResolver -in ${consensus} \\ + -out ${Sample}_resolved.consensusXML \\ + -threads ${task.cpus} + + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/merge_aligned_idxml_files.nf b/modules/local/process/openms_idmerger.nf similarity index 96% rename from modules/local/process/merge_aligned_idxml_files.nf rename to modules/local/process/openms_idmerger.nf index baac1243..0b5475e1 100644 --- a/modules/local/process/merge_aligned_idxml_files.nf +++ b/modules/local/process/openms_idmerger.nf @@ -4,7 +4,7 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process MERGE_ALIGNED_IDMXL_FILES { +process OPENMS_IDMERGER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" diff --git a/modules/local/process/openms_map_aligner_identification.nf b/modules/local/process/openms_mapaligneridentification.nf similarity index 78% rename from modules/local/process/openms_map_aligner_identification.nf rename to modules/local/process/openms_mapaligneridentification.nf index 86e082f8..41d112e2 100644 --- a/modules/local/process/openms_map_aligner_identification.nf +++ b/modules/local/process/openms_mapaligneridentification.nf @@ -1,5 +1,5 @@ // Import generic module functions -include { initOptions } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' def options = initOptions(params.options) @@ -8,7 +8,7 @@ def options = initOptions(params.options) * */ -process OPENMS_MAP_ALIGNER_IDENTIFICATION { +process OPENMS_MAPALIGNERIDENTIFICATION { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -29,9 +29,10 @@ process OPENMS_MAP_ALIGNER_IDENTIFICATION { script: def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') + def software = getSoftwareName(task.process) """ MapAlignerIdentification -in $id_names -trafo_out $out_names $options.args - FileInfo --help &> openms.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_map_rt_transformer.nf b/modules/local/process/openms_maprttransformer.nf similarity index 80% rename from modules/local/process/openms_map_rt_transformer.nf rename to modules/local/process/openms_maprttransformer.nf index 573d4992..737e6ebd 100644 --- a/modules/local/process/openms_map_rt_transformer.nf +++ b/modules/local/process/openms_maprttransformer.nf @@ -1,10 +1,10 @@ // Import generic module functions -include { initOptions } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' def options = initOptions(params.options) //TODO: combine in a subflow --> when needs to be removed -process OPENMS_MAP_RT_TRANSFORMER { +process OPENMS_MAPRTTRANSFORMER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -25,11 +25,11 @@ process OPENMS_MAP_RT_TRANSFORMER { !params.skip_quantification script: - // def fileExt = file_align.endsWith("mzml") ? "mzML" : "idXML" def fileExt = file_align.collect { it.name.tokenize("\\.")[1] }.join(' ') + def software = getSoftwareName(task.process) """ MapRTTransformer -in ${file_align} -trafo_in ${file_trafo} -out ${Sample}_${Condition}_${id}_aligned.${fileExt} -threads $task.cpus - FileInfo --help &> openms.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_mztab_exporter.nf b/modules/local/process/openms_mztabexporter.nf similarity index 63% rename from modules/local/process/openms_mztab_exporter.nf rename to modules/local/process/openms_mztabexporter.nf index b2bebe9d..7b169840 100644 --- a/modules/local/process/openms_mztab_exporter.nf +++ b/modules/local/process/openms_mztabexporter.nf @@ -1,10 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' def options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed -process OPENMS_MZTAB_EXPORTER { +//TODO: combine in a subflow --> "when" needs to be removed +process OPENMS_MZTABEXPORTER { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -24,13 +24,11 @@ process OPENMS_MZTAB_EXPORTER { path "*.version.txt", emit: version script: - def prefix = options.suffix ? "${Sample}.${options.suffix}" : "${Sample}" - - """ - MzTabExporter -in ${mztab} \\ - -out ${Sample}_${prefix}.mzTab \\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}" + def software = getSoftwareName(task.process) + + """ + MzTabExporter -in ${mztab} -out ${prefix}.mzTab -threads ${task.cpus} + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/peak_picking.nf b/modules/local/process/openms_peakpickerhires.nf similarity index 96% rename from modules/local/process/peak_picking.nf rename to modules/local/process/openms_peakpickerhires.nf index d812f06e..89e591ab 100644 --- a/modules/local/process/peak_picking.nf +++ b/modules/local/process/openms_peakpickerhires.nf @@ -4,7 +4,7 @@ include { saveFiles; } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process PEAK_PICKING { +process OPENMS_PEAKPICKERHIRES { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" diff --git a/modules/local/process/index_peptides.nf b/modules/local/process/openms_peptideindexer.nf similarity index 97% rename from modules/local/process/index_peptides.nf rename to modules/local/process/openms_peptideindexer.nf index 1cab62b0..008503b4 100644 --- a/modules/local/process/index_peptides.nf +++ b/modules/local/process/openms_peptideindexer.nf @@ -5,7 +5,7 @@ params.options = [:] def VERSION = '2.5.0' -process INDEX_PEPTIDES { +process OPENMS_PEPTIDEINDEXER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/process/export_mztab_psm.nf b/modules/local/process/openms_percolatoradapter.nf similarity index 52% rename from modules/local/process/export_mztab_psm.nf rename to modules/local/process/openms_percolatoradapter.nf index 7fdf91f7..5bf86787 100644 --- a/modules/local/process/export_mztab_psm.nf +++ b/modules/local/process/openms_percolatoradapter.nf @@ -1,14 +1,15 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' -params.options = [:] +params.option = [:] +options = initOptions(params.options) //TODO: combine in a subflow --> when needs to be removed -process EXPORT_MZTAB_PSM { +process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" @@ -17,21 +18,29 @@ process EXPORT_MZTAB_PSM { } input: - tuple val(id), val(Sample), val(Condition), file(psm_mztab) + tuple val(id), val(Sample), file(id_file_psm_subset) + val fdr_level output: - tuple val("$id"), val("$Sample"), file("${Sample}_all_ids_merged.mzTab"), emit: mztab + tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML"), emit: idxml path "*.version.txt", emit: version when: params.refine_fdr_on_predicted_subset script: - """ - MzTabExporter -in ${psm_mztab} \\ - -out ${Sample}_all_ids_merged.mzTab \\ - -threads ${task.cpus} + """ + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${id_file_psm_subset} \\ + -out ${Sample}_perc_subset.idXML \\ + -seed 4711 \\ + -trainFDR 0.05 \\ + -testFDR 0.05 \\ + -enzyme no_enzyme \\ + -subset-max-train ${params.subset_max_train} \\ + -doc ${params.description_correct_features} \\ + $fdr_level FileInfo --help &> openms.version.txt - """ + """ } \ No newline at end of file diff --git a/modules/local/process/extract_psm_features_for_percolator.nf b/modules/local/process/openms_psmfeatureextractor.nf similarity index 96% rename from modules/local/process/extract_psm_features_for_percolator.nf rename to modules/local/process/openms_psmfeatureextractor.nf index 60a0db4e..0753ff63 100644 --- a/modules/local/process/extract_psm_features_for_percolator.nf +++ b/modules/local/process/openms_psmfeatureextractor.nf @@ -3,7 +3,7 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -process EXTRACT_PSM_FEATURES_FOR_PERCOLATOR { +process OPENMS_PSMFEATUREEXTRACTOR { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } diff --git a/modules/local/process/train_retention_time_predictor.nf b/modules/local/process/openms_rtmodel.nf similarity index 96% rename from modules/local/process/train_retention_time_predictor.nf rename to modules/local/process/openms_rtmodel.nf index 5dbaaa18..e86ee845 100644 --- a/modules/local/process/train_retention_time_predictor.nf +++ b/modules/local/process/openms_rtmodel.nf @@ -4,7 +4,7 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] //TODO: combine in a subflow --> when needs to be removed -process TRAIN_RETENTION_TIME_PREDICTOR { +process OPENMS_RTMODEL { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" diff --git a/modules/local/process/export_text.nf b/modules/local/process/openms_textexporter.nf similarity index 60% rename from modules/local/process/export_text.nf rename to modules/local/process/openms_textexporter.nf index cc0be24d..f27c9092 100644 --- a/modules/local/process/export_text.nf +++ b/modules/local/process/openms_textexporter.nf @@ -1,9 +1,9 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -process EXPORT_TEXT { +process OPENMS_TEXTEXPORTER { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } @@ -23,14 +23,15 @@ process EXPORT_TEXT { path "*.version.txt", emit: version script: - """ - TextExporter -in ${consensus_resolved} \\ - -out ${Sample}.csv \\ - -threads ${task.cpus} \\ - -id:add_hit_metavalues 0 \\ - -id:add_metavalues 0 \\ - -id:peptides_only + def software = getSoftwareName(task.process) + """ + TextExporter -in ${consensus_resolved} \\ + -out ${Sample}.csv \\ + -threads ${task.cpus} \\ + -id:add_hit_metavalues 0 \\ + -id:add_metavalues 0 \\ + -id:peptides_only - FileInfo --help &> openms.version.txt - """ + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/raw_file_conversion.nf b/modules/local/process/openms_thermorawfileparser.nf similarity index 95% rename from modules/local/process/raw_file_conversion.nf rename to modules/local/process/openms_thermorawfileparser.nf index aec54f21..b951fa69 100644 --- a/modules/local/process/raw_file_conversion.nf +++ b/modules/local/process/openms_thermorawfileparser.nf @@ -3,7 +3,7 @@ include { saveFiles; getSoftwareName } from './functions' params.options = [:] -process RAW_FILE_CONVERSION { +process OPENMS_THERMORAWFILEPARSER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" diff --git a/modules/local/process/predict_psms.nf b/modules/local/process/predict_psms.nf index 85910384..75cb711f 100644 --- a/modules/local/process/predict_psms.nf +++ b/modules/local/process/predict_psms.nf @@ -23,14 +23,15 @@ process PREDICT_PSMS { tuple val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML"), emit: idxml path "*.version.txt", emit: version - when: - params.refine_fdr_on_predicted_subset - script: """ mhcflurry-downloads --quiet fetch models_class1 mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML - - mhcflurry-predict --version &> mhcflurry.version.txt + + """ +// mhcflurry-predict --version &> mhcflurry.version.txt + //""" + //echo mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML + //""" } diff --git a/modules/local/process/samplesheet_check.nf b/modules/local/process/samplesheet_check.nf index e65527be..fdb63e3a 100644 --- a/modules/local/process/samplesheet_check.nf +++ b/modules/local/process/samplesheet_check.nf @@ -22,13 +22,14 @@ process SAMPLESHEET_CHECK { path '*.csv' - script: // This script is bundled with the pipeline, in nf-core/testdsl/bin/ + script: + """ check_samplesheet.py $samplesheet samplesheet.valid.csv """ } -// Function to get list of [ meta, [ fastq_1, fastq_2 ] ] +// Function to get list of [ meta, filenames ] def get_samplesheet_paths(LinkedHashMap row) { def meta = [:] meta.id = row.ID diff --git a/modules/local/process/xalign_ids.nf b/modules/local/process/xalign_ids.nf deleted file mode 100644 index e69f5942..00000000 --- a/modules/local/process/xalign_ids.nf +++ /dev/null @@ -1,37 +0,0 @@ -// Import generic module functions -include { initOptions } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process ALIGN_IDS { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_names) - - output: - tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') - - """ - MapAlignerIdentification - -in $id_names \\ - -trafo_out $out_names \\ - -model:type linear \\ - -algorithm:max_rt_shift ${params.max_rt_alignment_shift} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/subworkflow/input_check.nf b/modules/local/subworkflow/input_check.nf index b98119c0..7ec19bbe 100644 --- a/modules/local/subworkflow/input_check.nf +++ b/modules/local/subworkflow/input_check.nf @@ -14,7 +14,7 @@ workflow INPUT_CHECK { main: SAMPLESHEET_CHECK ( samplesheet ) - .splitCsv ( header:true, sep:',' ) + .splitCsv ( header:true, sep:'\t' ) .map { get_samplesheet_paths(it) } .set { reads } diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index 58809ab9..93ca20e3 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -5,12 +5,16 @@ params.options = [:] -include { EXPORT_MZTAB_PERC } from '../process/export_mztab_perc' addParams( options: [:] ) -include { EXPORT_MZTAB_PSM } from '../process/export_mztab_psm' addParams( options: [:] ) -include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) -include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) -include { RUN_PERCOLATOR_ON_PREDICTED_SUBSET } from '../process/run_percolator_on_predicted_subset' addParams( options: [:] ) -include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) +// include { EXPORT_MZTAB_PERC } from '../process/export_mztab_perc' addParams( options: [:] ) +// include { EXPORT_MZTAB_PSM } from '../process/export_mztab_psm' addParams( options: [:] ) +include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged_psm_perc_filtered" ] ) +include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged" ] ) + + +include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) +include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) +include { RUN_PERCOLATOR_ON_PREDICTED_SUBSET } from '../process/run_percolator_on_predicted_subset' addParams( options: [:] ) +include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) workflow REFINE_FDR_ON_PREDICTED_SUBSET { // Define the input parameters @@ -18,32 +22,28 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { filtered_perc_output psm_features classI_alleles - fdr_level - filtered_ids - aligned_mzml_files + fdr_level // find another way main: // Export filtered percolator results as mztab - EXPORT_MZTAB_PERC(filtered_perc_output) + OPENMS_MZTABEXPORTERPERC( filtered_perc_output ) // Include an if to subtitude for the when: params.refine_fdr_on_predicted_subset // Export psm results as mztab - EXPORT_MZTAB_PSM(psm_features) + // psm_features.view() + // OPENMS_MZTABEXPORTERPERC.out.mztab.view() + OPENMS_MZTABEXPORTERPSM( psm_features ) + // OPENMS_MZTABEXPORTERPSM.out[0].view() + OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ).view() // Predict psm results using mhcflurry to shrink search space - PREDICT_PSMS(EXPORT_MZTAB_PERC.out.mztab.join(EXPORT_MZTAB_PSM.out.mztab, by:[0,1]).combine(classI_alleles, by:1) ) + // TODO: Create a new container with an older python version 2.7.15 + PREDICT_PSMS(OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ) ) // Filter psm results by shrinked search space - FILTER_PSMS_BY_PREDICTIONS(psm_features, PREDICT_PSMS.out.idxml) + FILTER_PSMS_BY_PREDICTIONS( psm_features, PREDICT_PSMS.out.idxml ) // Recompute percolator fdr on shrinked search space - RUN_PERCOLATOR_ON_PREDICTED_SUBSET(FILTER_PSMS_BY_PREDICTIONS.out.idxml, fdr_level) + RUN_PERCOLATOR_ON_PREDICTED_SUBSET( FILTER_PSMS_BY_PREDICTIONS.out.idxml, fdr_level ) // Filter results by refined fdr - FILTER_REFINED_Q_VALUE(RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out.idxml) - - filtered_ids - .flatMap { it -> [tuple(it[0], it[1], it[2], it[3])]} - .join(aligned_mzml_files, by: [0,1,2]) - .combine(filtered_perc_output.mix(FILTER_REFINED_Q_VALUE.out.idxml), by:1) - .set{joined_mzmls_ids_quant} + FILTER_REFINED_Q_VALUE( RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out.idxml ) emit: // Define the information that is returned by this workflow - joined_mzmls_ids_quant filter_refined_q_value = FILTER_REFINED_Q_VALUE.out.idxml } \ No newline at end of file From 60f2d25872821229db85a19252b758ff280cf9c3 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 13 Apr 2021 16:57:22 +0200 Subject: [PATCH 051/112] Creates a uniform module for the prediction of retention times in found peptides and possible neoepitopes, and one module to run percolator --- modules/local/process/openms_rtpredict.nf | 39 +++++++++++++++++++++++ 1 file changed, 39 insertions(+) create mode 100644 modules/local/process/openms_rtpredict.nf diff --git a/modules/local/process/openms_rtpredict.nf b/modules/local/process/openms_rtpredict.nf new file mode 100644 index 00000000..9b1c6bf2 --- /dev/null +++ b/modules/local/process/openms_rtpredict.nf @@ -0,0 +1,39 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +params.options = [:] +options = initOptions(params.options) + +//TODO: combine in a subflow --> when needs to be removed +process OPENMS_RTPREDICT { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), file(file_rt_prediction), file(trained_rt_model), file(trained_rt_param), file(trained_rt_set) + + output: + tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv"), emit: csv + path "*.version.txt", emit: version + + script: + def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_file_for_rt_prediction_RTpredicted" + + """ + RTPredict -in_id ${file_rt_prediction} \\ + -svm_model ${trained_rt_model} \\ + -in_oligo_params ${trained_rt_param} \\ + -in_oligo_trainset ${trained_rt_set} \\ + -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ +} \ No newline at end of file From 39e8ce7725f748141d8cfa3be2e7404ed66aced7 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 13 Apr 2021 16:59:01 +0200 Subject: [PATCH 052/112] module modification --- conf/modules.config | 8 + main.nf | 601 +++++++----------- ...dict_retention_times_of_found_peptides.nf} | 0 ...etention_times_of_possible_neoepitopes.nf} | 0 .../{run_percolator.nf => Xrun_percolator.nf} | 0 ...=> Xrun_percolator_on_predicted_subset.nf} | 8 +- .../process/filter_psms_by_predictions.nf | 4 - .../process/generate_proteins_from_vcf.nf | 2 +- modules/local/process/openms_cometadapter.nf | 7 +- modules/local/process/openms_decoydatabase.nf | 5 +- .../process/openms_falsediscoveryrate.nf | 5 +- .../openms_featurefinderidentification.nf | 11 +- .../openms_featurelinkerunlabeledkd.nf | 5 +- .../process/openms_idconflictresolver.nf | 5 +- modules/local/process/openms_idmerger.nf | 9 +- .../openms_mapaligneridentification.nf | 4 +- .../local/process/openms_maprttransformer.nf | 5 +- modules/local/process/openms_mztabexporter.nf | 4 +- .../local/process/openms_peakpickerhires.nf | 11 +- .../local/process/openms_peptideindexer.nf | 23 +- .../local/process/openms_percolatoradapter.nf | 29 +- .../process/openms_psmfeatureextractor.nf | 7 +- modules/local/process/openms_rtmodel.nf | 27 +- modules/local/process/openms_textexporter.nf | 2 +- .../process/openms_thermorawfileparser.nf | 9 +- .../predict_peptides_mhcflurry_class_1.nf | 6 +- modules/local/process/predict_psms.nf | 14 +- .../refine_fdr_on_predicted_subset.nf | 24 +- nextflow_schema.json | 8 +- 29 files changed, 357 insertions(+), 486 deletions(-) rename modules/local/process/{predict_retention_times_of_found_peptides.nf => Xpredict_retention_times_of_found_peptides.nf} (100%) rename modules/local/process/{predict_retention_times_of_possible_neoepitopes.nf => Xpredict_retention_times_of_possible_neoepitopes.nf} (100%) rename modules/local/process/{run_percolator.nf => Xrun_percolator.nf} (100%) rename modules/local/process/{run_percolator_on_predicted_subset.nf => Xrun_percolator_on_predicted_subset.nf} (89%) diff --git a/conf/modules.config b/conf/modules.config index 0a02a18a..d088f330 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -29,5 +29,13 @@ params { 'generate_proteins_from_vcf' { args= "-t ${params.variant_annotation_style} -r ${params.variant_reference}" } + + 'percolator_adapter' { + args = "-seed 4711 -trainFDR 0.05 -testFDR 0.05 -enzyme no_enzyme -subset-max-train ${params.subset_max_train} -doc ${params.description_correct_features} " + } + + 'fdr_value' { + args = " " + } } } \ No newline at end of file diff --git a/main.nf b/main.nf index b7ca9833..4ac024fe 100644 --- a/main.nf +++ b/main.nf @@ -25,53 +25,54 @@ if (params.help) { } //////////////////////////////////////////////////// -/* -- LOCAL PARAMETER VALUES -- */ +/* -- PRINT PARAMETER SUMMARY -- */ //////////////////////////////////////////////////// -// Database options -// params.include_proteins_from_vcf = false -// params.skip_decoy_generation = false +def summary_params = Schema.params_summary_map(workflow, params, json_schema) +log.info Schema.params_summary_log(workflow, params, json_schema) -// Mass Spectronomy data processing options -// params.use_x_ions = false -// params.use_z_ions = false -// params.use_a_ions = false -// params.use_c_ions = false -// params.use_NL_ions = false -// params.remove_precursor_peak = false +//////////////////////////////////////////////////// +/* -- PARAMETER CHECKS -- */ +//////////////////////////////////////////////////// -// FDR scoring options -// params.refine_fdr_on_predicted_subset = false -// params.subset_affinity_threshold = 500 +// Check that conda channels are set-up correctly +if (params.enable_conda) { + Checks.check_conda_channels(log) +} + +// Check AWS batch settings +Checks.aws_batch(workflow, params) + +// Check the hostnames against configured profiles +Checks.hostname(workflow, params, log) + +//////////////////////////////////////////////////// +/* -- RUN MAIN WORKFLOW -- */ +//////////////////////////////////////////////////// + +//workflow { +// include { MHCQUANT } from './mhcquant' +// MHCQUANT () +//} -// Quantification options -// params.quantification_fdr = false -// params.quantification_min_prob = 0 - -// MHC affinity prediction options -// params.predict_class_1 = false -// params.predict_class_2 = false - -// Variant options -// params.variant_reference = "GRCH38" -// params.variant_annotation_style = "SNPEFF" -// params.variant_indel_filter = false -// params.variant_frameshift_filter = false -// params.variant_snp_filter = false //////////////////////////////////////////////////// /* -- VALIDATE INPUTS -- */ //////////////////////////////////////////////////// // Input/outpout options -params.input = params.input ?: { log.error "Input samplesheet was not specified!"; exit 1 }() -params.outdir = params.outdir ?: { log.warn "Results into './results'.\nIf you want to define a result directory, please use the --outdir option "; return "./results" }() +if (params.input) { sample_sheet = file(params.input) } else { exit 1, 'Input samplesheet was not specified!' } +if (params.fasta) { params.fasta = params.fasta } else { exit 1, 'No database fasta was provided, make sure you have used the '--fasta' option.' } +if (params.outdir) { params.outdir = './results' } else { log.warn 'Results into \'./results\'.\nIf you want to define a result directory, please use the --outdir option.' } + +// params.input = params.input ?: { log.error "Input samplesheet was not specified!"; exit 1 }() +// params.outdir = params.outdir ?: { log.warn "Results into './results'.\nIf you want to define a result directory, please use the --outdir option "; return "./results" }() // Database options -params.fasta = params.fasta ?: { log.error "No database fasta was provided, make sure you have used the '--fasta' option."; exit 1 }() +// params.fasta = params.fasta ?: { log.error "No database fasta was provided, make sure you have used the '--fasta' option."; exit 1 }() if (params.skip_decoy_generation) { log.warn "Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement" log.warn "Decoys have to be named with DECOY_ as prefix in your fasta database" } if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" + log.warn "Quantification FDR enabled" } // FDR Scoring @@ -82,14 +83,100 @@ if (params.klammer && params.description_correct_features == 0) { // Quantification options if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" + log.warn "Quantification FDR enabled" } +if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } +if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } +if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } + + +// Mass Spectronomy data processing options +x_ions = params.use_x_ions ? '-use_X_ions true' : '' +z_ions = params.use_z_ions ? '-use_Z_ions true' : '' +a_ions = params.use_a_ions ? '-use_A_ions true' : '' +c_ions = params.use_c_ions ? '-use_C_ions true' : '' +NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' +rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' +fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level + //////////////////////////////////////////////////// -/* -- Preprocessing -- */ +/* -- IMPORT LOCAL MODULES/SUBWORKFLOWS -- */ +//////////////////////////////////////////////////// + +def modules = params.modules.clone() + +def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] +def openms_comet_adapter_options = modules['openms_comet_adapter'] +def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] +def percolator_adapter_options = modules['percolator_adapter'] + +openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor +generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter +percolator_adapter_options.args += fdr_level +percolator_adapter_options.suffix = "all_ids_merged_psm_perc" + +def percolator_adapter_klammer_options = percolator_adapter_options.clone() +percolator_adapter_klammer_options.args += " -klammer" + +include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) + +include { INPUT_CHECK } from './modules/local/subworkflow/input_check' addParams( options: [:] ) +include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) +include { OPENMS_DECOYDATABASE } from './modules/local/process/openms_decoydatabase' addParams( options: [:] ) +include { OPENMS_THERMORAWFILEPARSER } from './modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) +include { OPENMS_PEAKPICKERHIRES } from './modules/local/process/openms_peakpickerhires' addParams( options: [:] ) +include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) +include { OPENMS_PEPTIDEINDEXER } from './modules/local/process/openms_peptideindexer' addParams( options: [:] ) +include { OPENMS_FALSEDISCOVERYRATE } from './modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) +include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) +include { OPENMS_MAPALIGNERIDENTIFICATION } from './modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) + +include { + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from './modules/local/process/openms_maprttransformer' addParams( options: [:] ) + +include { OPENMS_IDMERGER } from './modules/local/process/openms_idmerger' addParams( options: [:] ) +include { OPENMS_PSMFEATUREEXTRACTOR } from './modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) +include { OPENMS_PERCOLATORADAPTER } from './modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) +include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from './modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) +include { FILTER_BY_Q_VALUE } from './modules/local/process/filter_by_q_value' addParams( options: [:] ) + +include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options ) + +include { OPENMS_FEATUREFINDERIDENTIFICATION } from './modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) +include { OPENMS_FEATURELINKERUNLABELEDKD } from './modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) +include { OPENMS_IDCONFLICTRESOLVER } from './modules/local/process/openms_idconflictresolver' addParams( options: [:] ) +include { OPENMS_TEXTEXPORTER } from './modules/local/process/openms_textexporter' addParams( options: [:] ) +include { OPENMS_MZTABEXPORTER } from './modules/local/process/openms_mztabexporter' addParams( options: [:] ) + +include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_possible_neoepitopes' addParams( options: [:] ) +include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from './modules/local/process/predict_possible_class_2_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_NEOEPITOPES } from './modules/local/process/resolve_found_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from './modules/local/process/resolve_found_class_2_neoepitopes' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) + +include { OPENMS_RTMODEL } from './modules/local/process/openms_rtmodel' addParams( options: [:] ) +include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from './modules/local/process/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) +include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from './modules/local/process/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) +include { PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES } from './modules/local/process/predict_retention_times_of_found_peptides' addParams( options: [:] ) +include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_retention_times_of_possible_neoepitopes' addParams( options: [:] ) + +//////////////////////////////////////////////////// +/* -- IMPORT NF-CORE MODULES/SUBWORKFLOWS -- */ //////////////////////////////////////////////////// -sample_sheet = file(params.input) +// TODO: investigate which processes can be used to create an uniform module +//////////////////////////////////////////////////// +/* -- Preprocessing -- */ +//////////////////////////////////////////////////// // Reading to content of the sample sheet and defining the different columns for further use Channel.from( sample_sheet ) .splitCsv ( header: ['ID', 'Sample', 'Condition', 'ReplicateFileName'], sep:'\t', skip: 1) @@ -117,10 +204,9 @@ if (params.run_centroidisation) { } // Define the raw files if they are available -ms_files.raw.set { input_raws } +// ms_files.raw.set { input_raws } // MHC affinity prediction -// TODO: test this with a allele sheet if (params.predict_class_1 || params.predict_class_2) { allele_sheet = file(params.allele_sheet, checkIfExists: true) @@ -150,30 +236,6 @@ if (params.include_proteins_from_vcf) { Channel.empty().set { ch_vcf_from_sheet } } -//////////////////////////////////////////////////// -/* -- SET CONFIGURATION VARIABLES -- */ -//////////////////////////////////////////////////// - -// Variant options -// variant_indel_filter = params.variant_indel_filter ? '-fINDEL' : '' -// variant_frameshift_filter = params.variant_frameshift_filter ? '-fFS' : '' -// variant_snp_filter = params.variant_snp_filter ? '-fSNP' : '' - -if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } -if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } -if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } - - -// Mass Spectronomy data processing options -x_ions = params.use_x_ions ? '-use_X_ions true' : '' -z_ions = params.use_z_ions ? '-use_Z_ions true' : '' -a_ions = params.use_a_ions ? '-use_A_ions true' : '' -c_ions = params.use_c_ions ? '-use_C_ions true' : '' -NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' -rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' -fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level - - //////////////////////////////////////////////////// /* -- CREATE CHANNELS -- */ //////////////////////////////////////////////////// @@ -233,8 +295,7 @@ if( params.predict_class_1){ // Allele class 2 if( params.predict_class_2){ - - ch_alleles_from_sheet.classII + ch_alleles_from_sheet.classII .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") .set { peptides_class_2_alleles } @@ -253,223 +314,16 @@ if( params.include_proteins_from_vcf){ input_vcf = Channel.empty() } -// Stage config files -ch_output_docs = file("$baseDir/docs/output.md", checkIfExists: true) - -// Has the run name been specified by the user? -// this has the bonus effect of catching both -name and --name -custom_runName = params.name -if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { - custom_runName = workflow.runName -} - -if (workflow.profile.contains('awsbatch')) { - // AWSBatch sanity checking - if (!params.awsqueue || !params.awsregion) exit 1, "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" - // Check outdir paths to be S3 buckets if running on AWSBatch - // related: https://github.com/nextflow-io/nextflow/issues/813 - if (!params.outdir.startsWith('s3:')) exit 1, "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" - // Prevent trace files to be stored on S3 since S3 does not support rolling files. - if (params.tracedir.startsWith('s3:')) exit 1, "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." -} - -//////////////////////////////////////////////////// -/* -- NF-CORE HEADER -- */ -//////////////////////////////////////////////////// - -// Header log info -log.info nfcoreHeader() -def summary = [:] -if (workflow.revision) summary['Pipeline Release'] = workflow.revision -summary['Run Name'] = custom_runName ?: workflow.runName -summary['Pipeline Name'] = 'nf-core/mhcquant' -summary['Pipeline Version'] = workflow.manifest.version -summary['Run Name'] = custom_runName ?: workflow.runName -summary['MS Samples'] = input_mzmls.mix(input_raws) -summary['Fasta Ref'] = params.fasta -summary['Class 1 Prediction'] = params.predict_class_1 -summary['Class 2 Prediction'] = params.predict_class_2 -summary['SubsetFDR'] = params.refine_fdr_on_predicted_subset -summary['Quantification FDR'] = params.quantification_fdr -summary['Class 1 Alleles'] = params.predict_class_1 -summary['Class 2 Alelles'] = params.predict_class_2 -summary['RT Prediction'] = params.predict_RT -summary['Variants'] = params.include_proteins_from_vcf -summary['Centroidisation'] = params.run_centroidisation -summary['Max Memory'] = params.max_memory -summary['Max CPUs'] = params.max_cpus -summary['Max Time'] = params.max_time -summary['Output dir'] = params.outdir -summary['Working dir'] = workflow.workDir -summary['Container Engine'] = workflow.containerEngine -if(workflow.containerEngine) summary['Container'] = workflow.container -summary['Launch dir'] = workflow.launchDir -summary['User'] = workflow.userName -summary['Working dir'] = workflow.workDir -summary['Output dir'] = params.outdir -summary['Script dir'] = workflow.projectDir -summary['Config Profile'] = workflow.profile -if (workflow.profile.contains('awsbatch')) { - summary['AWS Region'] = params.awsregion - summary['AWS Queue'] = params.awsqueue - summary['AWS CLI'] = params.awscli -} -summary['Config Profile'] = workflow.profile -if (params.config_profile_description) summary['Config Description'] = params.config_profile_description -if (params.config_profile_contact) summary['Config Contact'] = params.config_profile_contact -if (params.config_profile_url) summary['Config URL'] = params.config_profile_url -if (params.email || params.email_on_fail) { - summary['E-mail Address'] = params.email - summary['E-mail on failure'] = params.email_on_fail -} -log.info summary.collect { k,v -> "${k.padRight(18)}: $v" }.join("\n") -log.info "-\033[2m--------------------------------------------------\033[0m-" - -// Check the hostnames against configured profiles -checkHostname() - -Channel.from(summary.collect{ [it.key, it.value] }) - .map { k,v -> "

$k
${v ?: 'N/A'}
" } - .reduce { a, b -> return [a, b].join("\n ") } - .map { x -> """ - id: 'nf-core-mhcquant-summary' - description: " - this information is collected when the pipeline is started." - section_name: 'nf-core/mhcquant Workflow Summary' - section_href: 'https://github.com/nf-core/mhcquant' - plot_type: 'html' - data: | -
- $x -
- """.stripIndent() } - .set { ch_workflow_summary } -////////////////////////////////////////////////////////////////////////////////////////////// -/* - * STEP 0 - Output Description HTML -*/ -// process output_documentation { -// publishDir "${params.outdir}/pipeline_info", mode: 'copy' - -// input: -// file ch_output_docs //from ch_output_docs - -// output: -// file "results_description.html" - -// script: -// """ -// markdown_to_html.py $ch_output_docs -o results_description.html -// "" - -def nfcoreHeader() { - // Log colors ANSI codes - c_black = params.monochrome_logs ? '' : "\033[0;30m"; - c_blue = params.monochrome_logs ? '' : "\033[0;34m"; - c_cyan = params.monochrome_logs ? '' : "\033[0;36m"; - c_dim = params.monochrome_logs ? '' : "\033[2m"; - c_green = params.monochrome_logs ? '' : "\033[0;32m"; - c_purple = params.monochrome_logs ? '' : "\033[0;35m"; - c_reset = params.monochrome_logs ? '' : "\033[0m"; - c_white = params.monochrome_logs ? '' : "\033[0;37m"; - c_yellow = params.monochrome_logs ? '' : "\033[0;33m"; - - return """ -${c_dim}--------------------------------------------------${c_reset}- - ${c_green},--.${c_black}/${c_green},-.${c_reset} - ${c_blue} ___ __ __ __ ___ ${c_green}/,-._.--~\'${c_reset} - ${c_blue} |\\ | |__ __ / ` / \\ |__) |__ ${c_yellow}} {${c_reset} - ${c_blue} | \\| | \\__, \\__/ | \\ |___ ${c_green}\\`-._,-`-,${c_reset} - ${c_green}`._,._,\'${c_reset} - ${c_purple} nf-core/mhcquant v${workflow.manifest.version}${c_reset} - -${c_dim}--------------------------------------------------${c_reset}- - """.stripIndent() -} - -def checkHostname() { - def c_reset = params.monochrome_logs ? '' : "\033[0m" - def c_white = params.monochrome_logs ? '' : "\033[0;37m" - def c_red = params.monochrome_logs ? '' : "\033[1;91m" - def c_yellow_bold = params.monochrome_logs ? '' : "\033[1;93m" - if (params.hostnames) { - def hostname = "hostname".execute().text.trim() - params.hostnames.each { prof, hnames -> - hnames.each { hname -> - if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.error "====================================================\n" + - " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + - " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + - " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + - "============================================================" - } - } - } - } -} - // Check file extension def hasExtension(it, extension) { it.toString().toLowerCase().endsWith(extension.toLowerCase()) } -def modules = params.modules.clone() -def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] -def openms_comet_adapter_options = modules['openms_comet_adapter'] -def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] -// def quantify_id_targeted_options = modules['quantify_id_targeted'] - -openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor -generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter - -// include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) -include { INPUT_CHECK } from './modules/local/subworkflow/input_check' addParams( options: [:] ) -include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) -include { OPENMS_DECOYDATABASE } from './modules/local/process/openms_decoydatabase' addParams( options: [:] ) -include { OPENMS_THERMORAWFILEPARSER } from './modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) -include { OPENMS_PEAKPICKERHIRES } from './modules/local/process/openms_peakpickerhires' addParams( options: [:] ) -include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) -include { OPENMS_PEPTIDEINDEXER } from './modules/local/process/openms_peptideindexer' addParams( options: [:] ) -include { OPENMS_FALSEDISCOVERYRATE } from './modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) -include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) -include { OPENMS_MAPALIGNERIDENTIFICATION } from './modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) - -include { - OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML - OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from './modules/local/process/openms_maprttransformer' addParams( options: [:] ) - -include { OPENMS_IDMERGER } from './modules/local/process/openms_idmerger' addParams( options: [:] ) -include { OPENMS_PSMFEATUREEXTRACTOR } from './modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) -include { RUN_PERCOLATOR } from './modules/local/process/run_percolator' addParams( options: [:] ) -include { FILTER_BY_Q_VALUE } from './modules/local/process/filter_by_q_value' addParams( options: [:] ) - -include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( options: [:] ) - -include { OPENMS_FEATUREFINDERIDENTIFICATION } from './modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) -include { OPENMS_FEATURELINKERUNLABELEDKD } from './modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) -include { OPENMS_IDCONFLICTRESOLVER } from './modules/local/process/openms_idconflictresolver' addParams( options: [:] ) -include { OPENMS_TEXTEXPORTER } from './modules/local/process/openms_textexporter' addParams( options: [:] ) -include { OPENMS_MZTABEXPORTER } from './modules/local/process/openms_mztabexporter' addParams( options: [:] ) - -include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) -include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_possible_neoepitopes' addParams( options: [:] ) -include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from './modules/local/process/predict_possible_class_2_neoepitopes' addParams( options: [:] ) -include { RESOLVE_FOUND_NEOEPITOPES } from './modules/local/process/resolve_found_neoepitopes' addParams( options: [:] ) -include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from './modules/local/process/resolve_found_class_2_neoepitopes' addParams( options: [:] ) -include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) -include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { OPENMS_RTMODEL } from './modules/local/process/openms_rtmodel' addParams( options: [:] ) -include { PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES } from './modules/local/process/predict_retention_times_of_found_peptides' addParams( options: [:] ) -include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_retention_times_of_possible_neoepitopes' addParams( options: [:] ) - //////////////////////////////////////////////////// /* -- RUN MAIN WORKFLOW -- */ //////////////////////////////////////////////////// workflow { // TODO: start with the generation of the subworkflows to call the beloning tool versions - ////////////////////////////////////////////////////////////////////////////////////////////// // TODO: reduce the number of modules (combine the same functions into one) ////////////////////////////////////////////////////////////////////////////////////////////// ch_software_versions = Channel.empty() @@ -489,15 +343,15 @@ workflow { // If specified translate variants to proteins and include in reference fasta GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) - //Generate reversed decoy database + // Generate reversed decoy database OPENMS_DECOYDATABASE(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out[0])) ch_software_versions = ch_software_versions.mix(OPENMS_DECOYDATABASE.out[1].first().ifEmpty(null)) // Raw file conversion - OPENMS_THERMORAWFILEPARSER(input_raws) + OPENMS_THERMORAWFILEPARSER(ms_files.raw) ch_software_versions = ch_software_versions.mix(OPENMS_THERMORAWFILEPARSER.out[1].first().ifEmpty(null)) //////////////////////////////////////////////////////////////////////////////////////////// //TODO: create if statement, remove when from file - //Optional: Run Peak Picking as Preprocessing + // Optional: Run Peak Picking as Preprocessing OPENMS_PEAKPICKERHIRES(input_mzmls_unpicked) ch_software_versions = ch_software_versions.mix(OPENMS_PEAKPICKERHIRES.out[1].first().ifEmpty(null)) //Run comet database search @@ -507,18 +361,18 @@ workflow { OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_2), by:1)) ch_software_versions = ch_software_versions.mix(OPENMS_PEPTIDEINDEXER.out[1].first().ifEmpty(null)) ////////////////////////////////////////////////////////////////////////////////////////// - //Calculate fdr for id based alignment - //TODO: create if statement, remove when from file + //Calculate fdr for id based alignment + // TODO: create if statement, remove when from file OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) ch_software_versions = ch_software_versions.mix(OPENMS_FALSEDISCOVERYRATE.out[1].first().ifEmpty(null)) - //Filter fdr for id based alignment + // Filter fdr for id based alignment FILTER_FDR_FOR_ID_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml) ch_software_versions = ch_software_versions.mix(FILTER_FDR_FOR_ID_ALIGNMENT.out[1].first().ifEmpty(null)) - //Compute alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(FILTER_FDR_FOR_ID_ALIGNMENT.out.idxml) + // Compute alignment rt transformation + OPENMS_MAPALIGNERIDENTIFICATION(FILTER_FDR_FOR_ID_ALIGNMENT.out.idxml.groupTuple(by: 1)) ch_software_versions = ch_software_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out[1].first().ifEmpty(null)) - //Intermediate Step to join RT transformation files with mzml and idxml channels + // Intermediate step to join RT transformation files with mzml and idxml channels if(!params.skip_quantification) { input_mzmls .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) @@ -539,120 +393,129 @@ workflow { id_files_idx_original = OPENMS_PEPTIDEINDEXER.out.idxml } - //Align mzML files using trafoXMLs + // Align mzML files using trafoXMLs OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out[1].first().ifEmpty(null)) - //Align unfiltered idXMLfiles using trafoXMLs + // Align unfiltered idXMLfiles using trafoXMLs OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out[1].first().ifEmpty(null)) //////////////////////////////////////////////////////////////////////////////////////////// - //Merge aligned idXMLfiles + // Merge aligned idXMLfiles OPENMS_IDMERGER(OPENMS_MAPRTTRANSFORMERIDXML.out[0].mix(id_files_idx_original).groupTuple(by: 1)) ch_software_versions = ch_software_versions.mix(OPENMS_IDMERGER.out[1].first().ifEmpty(null)) - //Extract PSM features for Percolator + // Extract PSM features for Percolator OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) ch_software_versions = ch_software_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out[1].first().ifEmpty(null)) - //Run Percolator - RUN_PERCOLATOR(OPENMS_PSMFEATUREEXTRACTOR.out.idxml, fdr_level) - ch_software_versions = ch_software_versions.mix(RUN_PERCOLATOR.out[1].first().ifEmpty(null)) - //Filter by percolator q-value - FILTER_BY_Q_VALUE(RUN_PERCOLATOR.out.idxml) // NOTE: Same function was used for (!)params.refine_fdr_on_predicted_subset + // Run Percolator + if (params.description_correct_features > 0 && params.klammer) { + OPENMS_PERCOLATORADAPTER_KLAMMER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) + ch_software_versions = ch_software_versions.mix(OPENMS_PERCOLATORADAPTER_KLAMMER.out[1].first().ifEmpty(null)) + ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER_KLAMMER.out[0] + + } else { + OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) + ch_software_versions = ch_software_versions.mix(OPENMS_PERCOLATORADAPTER.out[1].first().ifEmpty(null)) + ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER.out[0] + } + + // Filter by percolator q-value + FILTER_BY_Q_VALUE(ch_percolator_adapter_outcome) ch_software_versions = ch_software_versions.mix(FILTER_BY_Q_VALUE.out[1].first().ifEmpty(null)) - /////////////////////////////////////////////////////////////////////////////////////// - //Refine_fdr_on_predicted_subset - //TODO: change the different parameters to an options.args + ///////////////////////////////////////////////////////////////////////////////////////////// + // Refine_fdr_on_predicted_subset if ( params.refine_fdr_on_predicted_subset) { - // Run the following subworkflow + // Run the following subworkflow REFINE_FDR_ON_PREDICTED_SUBSET ( - FILTER_BY_Q_VALUE.out[0], // Added the condition column... might become obsolete later + FILTER_BY_Q_VALUE.out[0], OPENMS_PSMFEATUREEXTRACTOR.out[0], - peptides_class_1_alleles, - fdr_level // TODO: Add the following parameters to a option.args + peptides_class_1_alleles ) - // Define the outcome of the paramer to a fixed variable - // filter_refined_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] - // } else { - // filter_refined_q_value = Channel.empty() + // Define the outcome of the paramer to a fixed variable + filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] + + } else { + // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned + FILTER_BY_Q_VALUE.out[0] + .flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } + .set(filter_q_value) } - //////////////////////////////////////////////////////////////////////////////////////////////// - //FILTER_FDR_FOR_ID_ALIGNMENT.out[0] - //.flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } - //.join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) - //.combine( FILTER_BY_Q_VALUE.out[0].flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } - // .mix( filter_refined_q_value ), by: 1 ) - //.set{ joined_mzmls_ids_quant } - //// .ifEmpty('Hello') -// - ////////////////////////////////////////////////////////////////////////////////////////////////// - //if (! params.skip_quantification) { - // // Quantify identifications using targeted feature extraction - // OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) - // // Link extracted features - // OPENMS_FEATURELINKERUNLABELEDKD(OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml.groupTuple(by:1)) - // // Resolve conflicting ids matching to the same feature - // OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) - //} + + FILTER_FDR_FOR_ID_ALIGNMENT.out[0] + .flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } + .join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) + .combine( filter_q_value , by: 1 ) + .set{ joined_mzmls_ids_quant } + ////////////////////////////////////////////////////////////////////////////////////////////////// -// - //// Export all information as text to csv - //OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) - //// Export all information as mzTab - //OPENMS_MZTABEXPORTER( - // OPENMS_IDCONFLICTRESOLVER.out.consensusxml - // .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} - //) - - - - ////////////////////////////////////////////////////////////////////////////////////////////// - - //// TODO: Make a subworkflow, proceed with the new container - //// START: - //// If specified predict peptides using MHCFlurry - //PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) // Note for replacement epytope - //// Preprocess found peptides for MHCNuggets prediction class 2 - //PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) // Note for replacement epytope - //// Predict found peptides using MHCNuggets class 2 - //PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) // Note for replacement epytope - //// Postprocess predicted MHCNuggets peptides class 2 - //POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) // Note for replacement epytope -// - //// Predict all possible neoepitopes from vcf - //PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope - //// Predict all possible class 2 neoepitopes from vcf - //PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) // Note for replacement epytope - //// Resolve found neoepitopes - //RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - //// Resolve found class 2 neoepitopes - //RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - //// Predict class 1 neoepitopes MHCFlurry - //PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) // Note for replacement epytope - //// Preprocess resolved neoepitopes in a format that MHCNuggets understands - //PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) // Note for replacement epytope - //// Predict class 2 MHCNuggets - //PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) // Note for replacement epytope - //// Class 2 MHCNuggets Postprocessing - //POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) // Note for replacement epytope -// - //// Train Retention Times Predictor - //OPENMS_RTMODEL(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value)) - //// Retention Times Predictor Found Peptides - //PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES(FILTER_BY_Q_VALUE.out.idxml.mix(REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value).join(OPENMS_RTMODEL.out.complete, by:[0,1])) - //// Retention Times Predictor possible Neoepitopes - //PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(OPENMS_RTMODEL.out.complete, by:[0,1])) - //// END -// + if ( !params.skip_quantification) { + // Quantify identifications using targeted feature extraction + OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) + // Link extracted features + OPENMS_FEATURELINKERUNLABELEDKD(OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml.groupTuple(by:1)) + // Resolve conflicting ids matching to the same feature + OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) + } + //////////////////////////////////////////////////////////////////////////////////////////////////// + + // Export all information as text to csv + OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) + // Export all information as mzTab + OPENMS_MZTABEXPORTER( + OPENMS_IDCONFLICTRESOLVER.out.consensusxml + .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} + ) + + ////////////////////////////////////////////////////////////////////////////////////////////// + // TODO: Replacement of custom scripts with epytope + + // If specified predict peptides using MHCFlurry + PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) + // Preprocess found peptides for MHCNuggets prediction class 2 + PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) + // Predict found peptides using MHCNuggets class 2 + PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) + // Postprocess predicted MHCNuggets peptides class 2 + POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) + + // Predict all possible neoepitopes from vcf + PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Predict all possible class 2 neoepitopes from vcf + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Resolve found neoepitopes + RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Resolve found class 2 neoepitopes + RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Predict class 1 neoepitopes MHCFlurry + PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) + // Preprocess resolved neoepitopes in a format that MHCNuggets understands + PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) + // Predict class 2 MHCNuggets + PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) + // Class 2 MHCNuggets Postprocessing + POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) + + + if ( params.predict_RT ) { + // TODO: Remove the "condition" from the values + // Train Retention Times Predictor + OPENMS_RTMODEL(filter_q_value) + // Retention Times Predictor Found Peptides + // add the suffic for the output file + OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0,1])) + // Retention Times Predictor possible Neoepitopes + OPENMS_RTPREDICT_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(OPENMS_RTMODEL.out.complete, by:[0,1])) + } } //////////////////////////////////////////////////// /* -- COMPLETION EMAIL -- */ //////////////////////////////////////////////////// // workflow.onComplete { - // Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report, fail_percent_mapped) - // Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) +// Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report, fail_percent_mapped) +// Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) // } -// + //////////////////////////////////////////////////// /* -- THE END -- */ //////////////////////////////////////////////////// \ No newline at end of file diff --git a/modules/local/process/predict_retention_times_of_found_peptides.nf b/modules/local/process/Xpredict_retention_times_of_found_peptides.nf similarity index 100% rename from modules/local/process/predict_retention_times_of_found_peptides.nf rename to modules/local/process/Xpredict_retention_times_of_found_peptides.nf diff --git a/modules/local/process/predict_retention_times_of_possible_neoepitopes.nf b/modules/local/process/Xpredict_retention_times_of_possible_neoepitopes.nf similarity index 100% rename from modules/local/process/predict_retention_times_of_possible_neoepitopes.nf rename to modules/local/process/Xpredict_retention_times_of_possible_neoepitopes.nf diff --git a/modules/local/process/run_percolator.nf b/modules/local/process/Xrun_percolator.nf similarity index 100% rename from modules/local/process/run_percolator.nf rename to modules/local/process/Xrun_percolator.nf diff --git a/modules/local/process/run_percolator_on_predicted_subset.nf b/modules/local/process/Xrun_percolator_on_predicted_subset.nf similarity index 89% rename from modules/local/process/run_percolator_on_predicted_subset.nf rename to modules/local/process/Xrun_percolator_on_predicted_subset.nf index eb1bf81b..3680a190 100644 --- a/modules/local/process/run_percolator_on_predicted_subset.nf +++ b/modules/local/process/Xrun_percolator_on_predicted_subset.nf @@ -2,8 +2,8 @@ include { initOptions; saveFiles } from './functions' params.options = [:] +options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -18,15 +18,11 @@ process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { input: tuple val(id), val(Sample), file(id_file_psm_subset) - val fdr_level output: tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML"), emit: idxml path "*.version.txt", emit: version - when: - params.refine_fdr_on_predicted_subset - script: """ OMP_NUM_THREADS=${task.cpus} \\ @@ -38,7 +34,7 @@ process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { -enzyme no_enzyme \\ -subset-max-train ${params.subset_max_train} \\ -doc ${params.description_correct_features} \\ - $fdr_level + $options.args FileInfo --help &> openms.version.txt """ diff --git a/modules/local/process/filter_psms_by_predictions.nf b/modules/local/process/filter_psms_by_predictions.nf index c8474da0..ee51ea42 100644 --- a/modules/local/process/filter_psms_by_predictions.nf +++ b/modules/local/process/filter_psms_by_predictions.nf @@ -3,7 +3,6 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process FILTER_PSMS_BY_PREDICTIONS { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -24,9 +23,6 @@ process FILTER_PSMS_BY_PREDICTIONS { tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML"), emit: idxml path "*.version.txt", emit: version - when: - params.refine_fdr_on_predicted_subset - script: """ IDFilter -in ${id_file_psm_filtered} \\ diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/process/generate_proteins_from_vcf.nf index 1f2d1bf0..db667fcf 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/process/generate_proteins_from_vcf.nf @@ -1,7 +1,7 @@ // Import generic module functions include { initOptions; saveFiles } from './functions' -params.option = [:] +params.options = [:] options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' diff --git a/modules/local/process/openms_cometadapter.nf b/modules/local/process/openms_cometadapter.nf index 919c9179..da1452ea 100644 --- a/modules/local/process/openms_cometadapter.nf +++ b/modules/local/process/openms_cometadapter.nf @@ -1,7 +1,7 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -params.option = [:] +params.options = [:] options = initOptions(params.options) process OPENMS_COMETADAPTER { @@ -26,7 +26,10 @@ process OPENMS_COMETADAPTER { def software = getSoftwareName(task.process) """ - CometAdapter -in ${mzml_file} -out ${Sample}_${Condition}_${id}.idXML -database ${fasta_decoy} -threads $task.cpus $options.args + CometAdapter -in ${mzml_file} \\ + -out ${Sample}_${Condition}_${id}.idXML \\ + -database ${fasta_decoy} \\ + -threads $task.cpus $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/process/openms_decoydatabase.nf b/modules/local/process/openms_decoydatabase.nf index 3a7361bd..4055b97c 100644 --- a/modules/local/process/openms_decoydatabase.nf +++ b/modules/local/process/openms_decoydatabase.nf @@ -23,12 +23,13 @@ process OPENMS_DECOYDATABASE { !params.skip_decoy_generation script: + def software = getSoftwareName(task.process) + """ DecoyDatabase -in ${fastafile} \\ -out ${fastafile.baseName}_decoy.fasta \\ -decoy_string DECOY_ \\ -decoy_string_position prefix - - FileInfo --help &> openms.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_falsediscoveryrate.nf b/modules/local/process/openms_falsediscoveryrate.nf index 529fc5db..4b7fa9fe 100644 --- a/modules/local/process/openms_falsediscoveryrate.nf +++ b/modules/local/process/openms_falsediscoveryrate.nf @@ -27,7 +27,10 @@ process OPENMS_FALSEDISCOVERYRATE { def software = getSoftwareName(task.process) """ - FalseDiscoveryRate -in ${id_file_idx} -protein 'false' -out ${Sample}_${Condition}_${id}_idx_fdr.idXML -threads ${task.cpus} + FalseDiscoveryRate -in ${id_file_idx} \\ + -protein 'false' \\ + -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_featurefinderidentification.nf b/modules/local/process/openms_featurefinderidentification.nf index 197cdc0e..79f7cafc 100644 --- a/modules/local/process/openms_featurefinderidentification.nf +++ b/modules/local/process/openms_featurefinderidentification.nf @@ -1,7 +1,7 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -params.options = [:] +def options = initOptions(params.options) //TODO: combine in a subflow --> when needs to be removed process OPENMS_FEATUREFINDERIDENTIFICATION { @@ -23,8 +23,12 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML"), emit: featurexml path "*.version.txt", emit: version + when: + !params.skip_quantification + script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${id}" if (!params.quantification_fdr){ arguments = "-id ${id_file_quant}" @@ -33,7 +37,10 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { } """ - FeatureFinderIdentification -in ${mzml_quant} -out ${Sample}_${id}.featureXML -threads ${task.cpus} $arguments + FeatureFinderIdentification -in ${mzml_quant} \\ + -out ${prefix}.featureXML \\ + -threads ${task.cpus} \\ + $arguments echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_featurelinkerunlabeledkd.nf b/modules/local/process/openms_featurelinkerunlabeledkd.nf index 68fd03a7..0db86718 100644 --- a/modules/local/process/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/process/openms_featurelinkerunlabeledkd.nf @@ -28,9 +28,8 @@ process OPENMS_FEATURELINKERUNLABELEDKD { """ FeatureLinkerUnlabeledKD -in ${features} \\ - -out '${Sample}_all_features_merged.consensusXML' \\ - -threads ${task.cpus} - + -out '${Sample}_all_features_merged.consensusXML' \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_idconflictresolver.nf b/modules/local/process/openms_idconflictresolver.nf index a0f79e45..27b007e6 100644 --- a/modules/local/process/openms_idconflictresolver.nf +++ b/modules/local/process/openms_idconflictresolver.nf @@ -24,9 +24,8 @@ process OPENMS_IDCONFLICTRESOLVER { """ IDConflictResolver -in ${consensus} \\ - -out ${Sample}_resolved.consensusXML \\ - -threads ${task.cpus} - + -out ${Sample}_resolved.consensusXML \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_idmerger.nf b/modules/local/process/openms_idmerger.nf index 0b5475e1..7ee2930b 100644 --- a/modules/local/process/openms_idmerger.nf +++ b/modules/local/process/openms_idmerger.nf @@ -20,13 +20,14 @@ process OPENMS_IDMERGER { path "*.version.txt", emit: version script: + def software = getSoftwareName(task.process) + """ IDMerger -in $ids_aligned \\ -out ${Sample}_all_ids_merged.idXML \\ - -threads ${task.cpus} \\ - -annotate_file_origin \\ + -threads ${task.cpus} \\ + -annotate_file_origin \\ -merge_proteins_add_PSMs - - FileInfo --help &> openms.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_mapaligneridentification.nf b/modules/local/process/openms_mapaligneridentification.nf index 41d112e2..408dccdf 100644 --- a/modules/local/process/openms_mapaligneridentification.nf +++ b/modules/local/process/openms_mapaligneridentification.nf @@ -32,7 +32,9 @@ process OPENMS_MAPALIGNERIDENTIFICATION { def software = getSoftwareName(task.process) """ - MapAlignerIdentification -in $id_names -trafo_out $out_names $options.args + MapAlignerIdentification -in $id_names \\ + -trafo_out $out_names \\ + $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_maprttransformer.nf b/modules/local/process/openms_maprttransformer.nf index 737e6ebd..c0bcbfed 100644 --- a/modules/local/process/openms_maprttransformer.nf +++ b/modules/local/process/openms_maprttransformer.nf @@ -29,7 +29,10 @@ process OPENMS_MAPRTTRANSFORMER { def software = getSoftwareName(task.process) """ - MapRTTransformer -in ${file_align} -trafo_in ${file_trafo} -out ${Sample}_${Condition}_${id}_aligned.${fileExt} -threads $task.cpus + MapRTTransformer -in ${file_align} \\ + -trafo_in ${file_trafo} \\ + -out ${Sample}_${Condition}_${id}_aligned.${fileExt} \\ + -threads $task.cpus echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_mztabexporter.nf b/modules/local/process/openms_mztabexporter.nf index 7b169840..f27dac91 100644 --- a/modules/local/process/openms_mztabexporter.nf +++ b/modules/local/process/openms_mztabexporter.nf @@ -28,7 +28,9 @@ process OPENMS_MZTABEXPORTER { def software = getSoftwareName(task.process) """ - MzTabExporter -in ${mztab} -out ${prefix}.mzTab -threads ${task.cpus} + MzTabExporter -in ${mztab} \\ + -out ${prefix}.mzTab \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_peakpickerhires.nf b/modules/local/process/openms_peakpickerhires.nf index 89e591ab..e2f3b58e 100644 --- a/modules/local/process/openms_peakpickerhires.nf +++ b/modules/local/process/openms_peakpickerhires.nf @@ -23,11 +23,12 @@ process OPENMS_PEAKPICKERHIRES { params.run_centroidisation script: - """ - PeakPickerHiRes -in ${mzml_unpicked} \\ + def software = getSoftwareName(task.process) + + """ + PeakPickerHiRes -in ${mzml_unpicked} \\ -out ${mzml_unpicked.baseName}.mzML \\ -algorithm:ms_levels ${params.pick_ms_levels} - - FileInfo --help &> openms.version.txt - """ + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/openms_peptideindexer.nf b/modules/local/process/openms_peptideindexer.nf index 008503b4..359bbf17 100644 --- a/modules/local/process/openms_peptideindexer.nf +++ b/modules/local/process/openms_peptideindexer.nf @@ -3,8 +3,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -def VERSION = '2.5.0' - process OPENMS_PEPTIDEINDEXER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) @@ -22,15 +20,16 @@ process OPENMS_PEPTIDEINDEXER { path "*.version.txt", emit: version script: - """ - PeptideIndexer -in ${id_file} \\ - -out ${Sample}_${Condition}_${id}_idx.idXML \\ - -threads ${task.cpus} \\ - -fasta ${fasta_decoy} \\ - -decoy_string DECOY \\ - -enzyme:specificity none - - echo $VERSION > openms.version.txt - """ + def software = getSoftwareName(task.process) + + """ + PeptideIndexer -in ${id_file} \\ + -out ${Sample}_${Condition}_${id}_idx.idXML \\ + -threads ${task.cpus} \\ + -fasta ${fasta_decoy} \\ + -decoy_string DECOY \\ + -enzyme:specificity none + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } diff --git a/modules/local/process/openms_percolatoradapter.nf b/modules/local/process/openms_percolatoradapter.nf index 5bf86787..392c4fc8 100644 --- a/modules/local/process/openms_percolatoradapter.nf +++ b/modules/local/process/openms_percolatoradapter.nf @@ -4,8 +4,7 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.option = [:] options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed -process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { +process OPENMS_PERCOLATORADAPTER { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -18,29 +17,21 @@ process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { } input: - tuple val(id), val(Sample), file(id_file_psm_subset) - val fdr_level + tuple val(id), val(Sample), val(Condition), file(psm_file) output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val("$Condition"), file("*.idXML"), emit: idxml path "*.version.txt", emit: version - when: - params.refine_fdr_on_predicted_subset - script: + def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${id}" + """ OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm_subset} \\ - -out ${Sample}_perc_subset.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -enzyme no_enzyme \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - $fdr_level - - FileInfo --help &> openms.version.txt + PercolatorAdapter -in ${psm_file} \\ + -out ${prefix}.idXML \\ + $options.args + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_psmfeatureextractor.nf b/modules/local/process/openms_psmfeatureextractor.nf index 0753ff63..08a149f4 100644 --- a/modules/local/process/openms_psmfeatureextractor.nf +++ b/modules/local/process/openms_psmfeatureextractor.nf @@ -1,5 +1,5 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] @@ -23,11 +23,12 @@ process OPENMS_PSMFEATUREEXTRACTOR { path "*.version.txt", emit: version script: + def software = getSoftwareName(task.process) + """ PSMFeatureExtractor -in ${id_file_merged} \\ -out ${Sample}_all_ids_merged_psm.idXML \\ -threads ${task.cpus} - - FileInfo --help &> openms.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_rtmodel.nf b/modules/local/process/openms_rtmodel.nf index e86ee845..f40fbf0f 100644 --- a/modules/local/process/openms_rtmodel.nf +++ b/modules/local/process/openms_rtmodel.nf @@ -2,8 +2,8 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed process OPENMS_RTMODEL { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -13,23 +13,22 @@ process OPENMS_RTMODEL { } input: - tuple val(id), val(Sample), file(id_files_for_rt_training) + tuple val(id), val(Sample), file(rt_training_files) output: - tuple val("$id"), val("$Sample"), file("${Sample}_id_files_for_rt_training.txt"), file("${Sample}_id_files_for_rt_training_params.paramXML"), file("${Sample}_id_files_for_rt_training_trainset.txt"), emit: complete + tuple val("$id"), val("$Sample"), file("*rt_training.txt"), file("*.paramXML"), file("*_training_trainset.txt"), emit: complete path "*.version.txt", emit: version - when: - params.predict_RT - script: - """ - RTModel -in ${id_files_for_rt_training} \\ - -cv:skip_cv \\ - -out ${Sample}_id_files_for_rt_training.txt \\ - -out_oligo_params ${Sample}_id_files_for_rt_training_params.paramXML \\ - -out_oligo_trainset ${Sample}_id_files_for_rt_training_trainset.txt + def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_id_files_for_rt_training" - FileInfo --help &> openms.version.txt - """ + """ + RTModel -in ${rt_training_files} \\ + -cv:skip_cv \\ + -out ${prefix}.txt \\ + -out_oligo_params ${prefix}_params.paramXML \\ + -out_oligo_trainset ${prefix}_trainset.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/openms_textexporter.nf b/modules/local/process/openms_textexporter.nf index f27c9092..c53938a2 100644 --- a/modules/local/process/openms_textexporter.nf +++ b/modules/local/process/openms_textexporter.nf @@ -24,6 +24,7 @@ process OPENMS_TEXTEXPORTER { script: def software = getSoftwareName(task.process) + """ TextExporter -in ${consensus_resolved} \\ -out ${Sample}.csv \\ @@ -31,7 +32,6 @@ process OPENMS_TEXTEXPORTER { -id:add_hit_metavalues 0 \\ -id:add_metavalues 0 \\ -id:peptides_only - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_thermorawfileparser.nf b/modules/local/process/openms_thermorawfileparser.nf index b951fa69..63bf1624 100644 --- a/modules/local/process/openms_thermorawfileparser.nf +++ b/modules/local/process/openms_thermorawfileparser.nf @@ -19,9 +19,12 @@ process OPENMS_THERMORAWFILEPARSER { path "*.version.txt", emit: version script: - """ - ThermoRawFileParser.sh -i=${rawfile} -f=2 -b=${rawfile.baseName}.mzML + def software = getSoftwareName(task.process) - FileInfo --help &> openms.version.txt + """ + ThermoRawFileParser.sh -i=${rawfile} \\ + -f=2 \\ + -b=${rawfile.baseName}.mzML + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/process/predict_peptides_mhcflurry_class_1.nf index 825dd652..c4bdf047 100644 --- a/modules/local/process/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/process/predict_peptides_mhcflurry_class_1.nf @@ -9,11 +9,11 @@ process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_1_bindings', publish_id:'class_1_bindings') } - conda (params.enable_conda ? "bioconda::mhcflurry=1.4.3--py_0" : null) + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/mhcflurry:1.4.3--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/mhcflurry:1.4.3--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: diff --git a/modules/local/process/predict_psms.nf b/modules/local/process/predict_psms.nf index 75cb711f..9e82f60a 100644 --- a/modules/local/process/predict_psms.nf +++ b/modules/local/process/predict_psms.nf @@ -3,17 +3,16 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process PREDICT_PSMS { publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::mhcflurry=1.4.3--py_0" : null) + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/mhcflurry:1.4.3--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/mhcflurry:1.4.3--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -28,10 +27,7 @@ process PREDICT_PSMS { mhcflurry-downloads --quiet fetch models_class1 mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML - + mhcflurry-predict --version &> mhcflurry.version.txt """ -// mhcflurry-predict --version &> mhcflurry.version.txt - //""" - //echo mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML - //""" + } diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index 93ca20e3..6a36f555 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -3,17 +3,18 @@ * that are called when the paramater "refine_fdr_on_predicted_subset" is provided */ -params.options = [:] +// VALIDATED (EQUAL TO THE OLD CODE) + +params.percolator_adapter_options = [:] +def percolator_adapter_options = params.percolator_adapter_options.clone() +percolator_adapter_options.suffix = "perc_subset" -// include { EXPORT_MZTAB_PERC } from '../process/export_mztab_perc' addParams( options: [:] ) -// include { EXPORT_MZTAB_PSM } from '../process/export_mztab_psm' addParams( options: [:] ) include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged_psm_perc_filtered" ] ) include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged" ] ) - include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) -include { RUN_PERCOLATOR_ON_PREDICTED_SUBSET } from '../process/run_percolator_on_predicted_subset' addParams( options: [:] ) +include { OPENMS_PERCOLATORADAPTER } from '../process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) workflow REFINE_FDR_ON_PREDICTED_SUBSET { @@ -22,26 +23,23 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { filtered_perc_output psm_features classI_alleles - fdr_level // find another way main: // Export filtered percolator results as mztab OPENMS_MZTABEXPORTERPERC( filtered_perc_output ) // Include an if to subtitude for the when: params.refine_fdr_on_predicted_subset // Export psm results as mztab - // psm_features.view() - // OPENMS_MZTABEXPORTERPERC.out.mztab.view() OPENMS_MZTABEXPORTERPSM( psm_features ) - // OPENMS_MZTABEXPORTERPSM.out[0].view() - OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ).view() // Predict psm results using mhcflurry to shrink search space - // TODO: Create a new container with an older python version 2.7.15 + // .combine( classI_alleles, by:1 ).view() PREDICT_PSMS(OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ) ) // Filter psm results by shrinked search space FILTER_PSMS_BY_PREDICTIONS( psm_features, PREDICT_PSMS.out.idxml ) + // Replace the id's and add the condition (place fillers) + ch_predicted_psms = FILTER_PSMS_BY_PREDICTIONS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[2] ) ] } // Recompute percolator fdr on shrinked search space - RUN_PERCOLATOR_ON_PREDICTED_SUBSET( FILTER_PSMS_BY_PREDICTIONS.out.idxml, fdr_level ) + OPENMS_PERCOLATORADAPTER( ch_predicted_psms ) // Filter results by refined fdr - FILTER_REFINED_Q_VALUE( RUN_PERCOLATOR_ON_PREDICTED_SUBSET.out.idxml ) + FILTER_REFINED_Q_VALUE( OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] }) emit: // Define the information that is returned by this workflow diff --git a/nextflow_schema.json b/nextflow_schema.json index 3704c4cf..9b83bc9a 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -18,7 +18,7 @@ "type": "string", "fa_icon": "fab fa-think-peaks", "description": "Input raw / mzML files listed in a tsv file (see help for details)", - "help_text": "Use this to specify a sample sheet table including your input raw or mzml files as well as their metainformation such as SampleID and Condition. For example:\n\n| ID | Sample | Condition | ReplicateFileName |\n| -----|:------------:| ----------:|------------------------------------------:|\n| 1 | MM15_Melanom | A | data/MM15_Melanom_W_1_A_standard.raw |\n| 2 | MM15_Melanom | B | data/MM15_Melanom_W_1_B_standard.raw |\n| 3 | MM17_Melanom | B | data/MM17_Melanom_W_1_B_standard.raw |\n\n```bash\n--input 'path/samples.tsv'\n```" + "help_text": "Use this to specify a sample sheet table including your input raw or mzml files as well as their meta information such as SampleID and Condition. For example:\n\n| ID | Sample | Condition | ReplicateFileName |\n| -----|:------------:| ----------:|------------------------------------------:|\n| 1 | MM15_Melanom | A | data/MM15_Melanom_W_1_A_standard.raw |\n| 2 | MM15_Melanom | B | data/MM15_Melanom_W_1_B_standard.raw |\n| 3 | MM17_Melanom | B | data/MM17_Melanom_W_1_B_standard.raw |\n\n```bash\n--input 'path/samples.tsv'\n```" }, "outdir": { "type": "string", @@ -54,7 +54,7 @@ "skip_decoy_generation": { "type": "boolean", "description": "Set depending on whether own decoy database should be used", - "help_text": "If you want to use your own decoys, you can specify a databaset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent to append variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "help_text": "If you want to use your own decoys, you can specify a dataset that includes decoy sequences. However, each database entry should keep the prefix 'DECOY_'.\nOne should consider though that this option will then prevent to append variants to the database and if not using reversed decoys the subset refinement FDR option will not work." } } }, @@ -121,12 +121,12 @@ "digest_mass_range": { "type": "string", "default": "800:2500", - "description": "Specify the mass range that peptides should fullfill to be considered for peptide spectrum matching." + "description": "Specify the mass range that peptides should fulfill to be considered for peptide spectrum matching." }, "prec_charge": { "type": "string", "default": "2:3", - "description": "Specifiy the precursor charge range that peptides should fullfill to be considered for peptide spectrum matching." + "description": "Specify the precursor charge range that peptides should fulfill to be considered for peptide spectrum matching." }, "activation_method": { "type": "string", From 40ef966afd00ba4f60d3c870582b8289b51bfb74 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 15 Apr 2021 16:30:48 +0200 Subject: [PATCH 053/112] Including one process for id filter and removing 'when' statements from process files --- conf/modules.config | 14 +- main.nf | 231 ++++++++++-------- ...edict_retention_times_of_found_peptides.nf | 39 --- ...retention_times_of_possible_neoepitopes.nf | 39 --- modules/local/process/Xrun_percolator.nf | 67 ----- .../Xrun_percolator_on_predicted_subset.nf | 41 ---- modules/local/process/filter_by_q_value.nf | 40 --- .../process/filter_fdr_for_id_alignment.nf | 38 --- .../process/filter_psms_by_predictions.nf | 36 --- .../local/process/filter_refined_q_value.nf | 42 ---- modules/local/process/functions.nf | 7 + modules/local/process/openms_cometadapter.nf | 21 +- modules/local/process/openms_decoydatabase.nf | 2 +- .../process/openms_falsediscoveryrate.nf | 10 +- .../openms_featurefinderidentification.nf | 6 +- .../openms_featurelinkerunlabeledkd.nf | 5 +- .../process/openms_idconflictresolver.nf | 5 +- modules/local/process/openms_idfilter.nf | 41 ++++ modules/local/process/openms_idmerger.nf | 21 +- .../openms_mapaligneridentification.nf | 15 +- .../local/process/openms_maprttransformer.nf | 9 +- modules/local/process/openms_mztabexporter.nf | 8 +- .../local/process/openms_peakpickerhires.nf | 12 +- .../local/process/openms_peptideindexer.nf | 10 +- .../local/process/openms_percolatoradapter.nf | 14 +- .../process/openms_psmfeatureextractor.nf | 4 +- modules/local/process/openms_rtpredict.nf | 1 - .../process/openms_thermorawfileparser.nf | 12 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 13 +- ...postprocess_peptides_mhcnuggets_class_2.nf | 15 +- .../predict_neoepitopes_mhcflurry_class_1.nf | 17 +- .../predict_neoepitopes_mhcnuggets_class_2.nf | 7 +- .../predict_peptides_mhcflurry_class_1.nf | 17 +- .../predict_peptides_mhcnuggets_class_2.nf | 14 +- .../predict_possible_class_2_neoepitopes.nf | 7 +- .../process/predict_possible_neoepitopes.nf | 7 +- modules/local/process/predict_psms.nf | 3 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 7 +- .../preprocess_peptides_mhcnuggets_class_2.nf | 7 +- .../resolve_found_class_2_neoepitopes.nf | 7 +- .../process/resolve_found_neoepitopes.nf | 13 +- .../refine_fdr_on_predicted_subset.nf | 33 ++- 42 files changed, 323 insertions(+), 634 deletions(-) delete mode 100644 modules/local/process/Xpredict_retention_times_of_found_peptides.nf delete mode 100644 modules/local/process/Xpredict_retention_times_of_possible_neoepitopes.nf delete mode 100644 modules/local/process/Xrun_percolator.nf delete mode 100644 modules/local/process/Xrun_percolator_on_predicted_subset.nf delete mode 100644 modules/local/process/filter_by_q_value.nf delete mode 100644 modules/local/process/filter_fdr_for_id_alignment.nf delete mode 100644 modules/local/process/filter_psms_by_predictions.nf delete mode 100644 modules/local/process/filter_refined_q_value.nf create mode 100644 modules/local/process/openms_idfilter.nf diff --git a/conf/modules.config b/conf/modules.config index d088f330..3c6fefb3 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -19,11 +19,11 @@ params { modules { 'openms_map_aligner_identification' { - args = "-model:type linear -algorithm:max_rt_shift ${params.max_rt_alignment_shift}" + args = "-model:type linear -algorithm:max_rt_shift ${params.max_rt_alignment_shift} " } 'openms_comet_adapter' { - args = "-precursor_mass_tolerance ${params.precursor_mass_tolerance} -fragment_bin_tolerance ${params.fragment_mass_tolerance} -fragment_bin_offset ${params.fragment_bin_offset} -num_hits ${params.num_hits} -digest_mass_range ${params.digest_mass_range} -max_variable_mods_in_peptide ${params.number_mods} -allowed_missed_cleavages 0 -precursor_charge ${params.prec_charge} -activation_method ${params.activation_method} -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} -enzyme '${params.enzyme}' -spectrum_batch_size ${params.spectrum_batch_size}" + args = "-precursor_mass_tolerance ${params.precursor_mass_tolerance} -fragment_bin_tolerance ${params.fragment_mass_tolerance} -fragment_bin_offset ${params.fragment_bin_offset} -num_hits ${params.num_hits} -digest_mass_range ${params.digest_mass_range} -max_variable_mods_in_peptide ${params.number_mods} -allowed_missed_cleavages 0 -precursor_charge ${params.prec_charge} -activation_method ${params.activation_method} -variable_modifications ${params.variable_mods.tokenize(',').collect { "'${it}'" }.join(" ") } -fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")} -enzyme '${params.enzyme}' -spectrum_batch_size ${params.spectrum_batch_size} " } 'generate_proteins_from_vcf' { @@ -34,8 +34,12 @@ params { args = "-seed 4711 -trainFDR 0.05 -testFDR 0.05 -enzyme no_enzyme -subset-max-train ${params.subset_max_train} -doc ${params.description_correct_features} " } - 'fdr_value' { - args = " " + 'id_filter' { + args = "-score:pep ${params.fdr_threshold} -remove_decoys -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' -delete_unreferenced_peptide_hits " + } + + 'id_filter_whitelist' { + args = "-whitelist:ignore_modifications -whitelist:peptides " } } -} \ No newline at end of file +} diff --git a/main.nf b/main.nf index 4ac024fe..bd15062c 100644 --- a/main.nf +++ b/main.nf @@ -110,6 +110,8 @@ def openms_map_aligner_identification_options = modules['openms_map_aligner_iden def openms_comet_adapter_options = modules['openms_comet_adapter'] def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] def percolator_adapter_options = modules['percolator_adapter'] +def id_filter_options = modules['id_filter'] +def id_filter_whitelist_options = modules['id_filter_whitelist'] openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter @@ -119,6 +121,12 @@ percolator_adapter_options.suffix = "all_ids_merged_psm_perc" def percolator_adapter_klammer_options = percolator_adapter_options.clone() percolator_adapter_klammer_options.args += " -klammer" +def id_filter_qvalue_options = id_filter_options.clone() +id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" + + +include { hasExtension } from './modules/local/process/functions' + include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) include { INPUT_CHECK } from './modules/local/subworkflow/input_check' addParams( options: [:] ) @@ -129,7 +137,8 @@ include { OPENMS_PEAKPICKERHIRES } from './modules/loca include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) include { OPENMS_PEPTIDEINDEXER } from './modules/local/process/openms_peptideindexer' addParams( options: [:] ) include { OPENMS_FALSEDISCOVERYRATE } from './modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) -include { FILTER_FDR_FOR_ID_ALIGNMENT } from './modules/local/process/filter_fdr_for_id_alignment' addParams( options: [:] ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from './modules/local/process/openms_idfilter' addParams( options: id_filter_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from './modules/local/process/openms_idfilter' addParams( options: id_filter_qvalue_options ) include { OPENMS_MAPALIGNERIDENTIFICATION } from './modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) include { @@ -140,9 +149,8 @@ include { OPENMS_IDMERGER } from './modules/loca include { OPENMS_PSMFEATUREEXTRACTOR } from './modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) include { OPENMS_PERCOLATORADAPTER } from './modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from './modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) -include { FILTER_BY_Q_VALUE } from './modules/local/process/filter_by_q_value' addParams( options: [:] ) -include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options ) +include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options, filter_options: id_filter_options, whitelist_filter_options: id_filter_whitelist_options) include { OPENMS_FEATUREFINDERIDENTIFICATION } from './modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) include { OPENMS_FEATURELINKERUNLABELEDKD } from './modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) @@ -166,8 +174,6 @@ include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/loca include { OPENMS_RTMODEL } from './modules/local/process/openms_rtmodel' addParams( options: [:] ) include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from './modules/local/process/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from './modules/local/process/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) -include { PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES } from './modules/local/process/predict_retention_times_of_found_peptides' addParams( options: [:] ) -include { PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_retention_times_of_possible_neoepitopes' addParams( options: [:] ) //////////////////////////////////////////////////// /* -- IMPORT NF-CORE MODULES/SUBWORKFLOWS -- */ @@ -195,13 +201,13 @@ ch_samples_from_sheet.branch { ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } // Define the variables depending on when the run_centroidisation parameter was called or not -if (params.run_centroidisation) { - ms_files.mzML.set { input_mzmls_unpicked } - Channel.empty().set { input_mzmls } -} else { - ms_files.mzML.set { input_mzmls } - Channel.empty().set { input_mzmls_unpicked } -} +// if (params.run_centroidisation) { +// ms_files.mzML.set { input_mzmls_unpicked } +// Channel.empty().set { input_mzmls } +// } else { +// ms_files.mzML.set { input_mzmls } +// Channel.empty().set { input_mzmls_unpicked } +// } // Define the raw files if they are available // ms_files.raw.set { input_raws } @@ -314,17 +320,11 @@ if( params.include_proteins_from_vcf){ input_vcf = Channel.empty() } -// Check file extension -def hasExtension(it, extension) { - it.toString().toLowerCase().endsWith(extension.toLowerCase()) -} - //////////////////////////////////////////////////// /* -- RUN MAIN WORKFLOW -- */ //////////////////////////////////////////////////// workflow { - // TODO: start with the generation of the subworkflows to call the beloning tool versions - // TODO: reduce the number of modules (combine the same functions into one) + // TODO: start with the generation of the subworkflows to call the belonging tool versions ////////////////////////////////////////////////////////////////////////////////////////////// ch_software_versions = Channel.empty() // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) @@ -333,75 +333,89 @@ workflow { // TODO: Include properly // DONE: Input based on the meta id // INPUT_CHECK(sample_sheet) - // .map { meta, raw -> meta.id = meta.id.split('_')[0..-1].join('_') - // [ meta, raw ] } - // .groupTuple(by: [0]) - // .map { it -> [ it[0], it[1].flatten() ] } - // .set { ch_samples_from_sheet } + // .map { meta, raw -> meta.id = meta.id.split('_')[0..-1].join('_') + // [ meta, raw ] } + // .groupTuple(by: [0]) + // .map { it -> [ it[0], it[1].flatten() ] } + // .set { ch_samples_from_sheet } + + // INPUT_CHECK.view() //////////////////////////////////////////////////////////////////////////////////////////// - // If specified translate variants to proteins and include in reference fasta - GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) - ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) + if ( params.include_proteins_from_vcf ) { + // If specified translate variants to proteins and include in reference fasta + GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) + ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) + ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out[0] + } else { + ch_fasta_file = input_fasta + } + // Generate reversed decoy database - OPENMS_DECOYDATABASE(input_fasta.mix(GENERATE_PROTEINS_FROM_VCF.out[0])) + OPENMS_DECOYDATABASE(ch_fasta_file) ch_software_versions = ch_software_versions.mix(OPENMS_DECOYDATABASE.out[1].first().ifEmpty(null)) + // Raw file conversion OPENMS_THERMORAWFILEPARSER(ms_files.raw) ch_software_versions = ch_software_versions.mix(OPENMS_THERMORAWFILEPARSER.out[1].first().ifEmpty(null)) - //////////////////////////////////////////////////////////////////////////////////////////// - //TODO: create if statement, remove when from file - // Optional: Run Peak Picking as Preprocessing - OPENMS_PEAKPICKERHIRES(input_mzmls_unpicked) - ch_software_versions = ch_software_versions.mix(OPENMS_PEAKPICKERHIRES.out[1].first().ifEmpty(null)) - //Run comet database search - OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out[0].mix(input_mzmls.mix(OPENMS_PEAKPICKERHIRES.out[0])).join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_1), by:1, remainder:true)) + + if ( params.run_centroidisation ) { + // Optional: Run Peak Picking as Preprocessing + OPENMS_PEAKPICKERHIRES(ms_files.mzML) // TODO: check this feature, it currently gives an error + ch_software_versions = ch_software_versions.mix(OPENMS_PEAKPICKERHIRES.out[1].first().ifEmpty(null)) + ch_mzml_file = OPENMS_PEAKPICKERHIRES.out[0] + } else { + ch_mzml_file = ms_files.mzML + } + + OPENMS_THERMORAWFILEPARSER.out[0].mix(ch_mzml_file).join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_1), by:1, remainder:true).view() + + + // Run comet database search + OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out[0].mix(ch_mzml_file).join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_1), by:1, remainder:true)) ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out[1].first().ifEmpty(null)) //Index decoy and target hits OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_2), by:1)) ch_software_versions = ch_software_versions.mix(OPENMS_PEPTIDEINDEXER.out[1].first().ifEmpty(null)) - ////////////////////////////////////////////////////////////////////////////////////////// - //Calculate fdr for id based alignment - // TODO: create if statement, remove when from file - OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) - ch_software_versions = ch_software_versions.mix(OPENMS_FALSEDISCOVERYRATE.out[1].first().ifEmpty(null)) - // Filter fdr for id based alignment - FILTER_FDR_FOR_ID_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml) - ch_software_versions = ch_software_versions.mix(FILTER_FDR_FOR_ID_ALIGNMENT.out[1].first().ifEmpty(null)) - // Compute alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(FILTER_FDR_FOR_ID_ALIGNMENT.out.idxml.groupTuple(by: 1)) - ch_software_versions = ch_software_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out[1].first().ifEmpty(null)) - - // Intermediate step to join RT transformation files with mzml and idxml channels + if(!params.skip_quantification) { - input_mzmls + //Calculate fdr for id based alignment + OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) + ch_software_versions = ch_software_versions.mix(OPENMS_FALSEDISCOVERYRATE.out[1].first().ifEmpty(null)) + // Filter fdr for id based alignment + OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + ch_software_versions = ch_software_versions.mix(OPENMS_IDFILTER_FOR_ALIGNMENT.out[1].first().ifEmpty(null)) + // Compute alignment rt transformation + OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml.groupTuple(by: 1)) + ch_software_versions = ch_software_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out[1].first().ifEmpty(null)) + + // Intermediate step to join RT transformation files with mzml and idxml channels + ms_files.mzML .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) - .mix(OPENMS_PEAKPICKERHIRES.out.mzml) - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - .set{joined_trafos_mzmls} + .mix(ch_mzml_file) + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } + .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) + .set { joined_trafos_mzmls } OPENMS_PEPTIDEINDEXER.out.idxml - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])]} - .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])]}, by: [0,1]) - .set{joined_trafos_ids} - - id_files_idx_original = Channel.empty() + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } + .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) + .set { joined_trafos_ids } + + // Align mzML files using trafoXMLs + OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) + ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out[1].first().ifEmpty(null)) + // Align unfiltered idXMLfiles using trafoXMLs + OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) + ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out[1].first().ifEmpty(null)) + + ch_proceeding_idx = OPENMS_MAPRTTRANSFORMERIDXML.out[0].groupTuple(by: 1) } else { - joined_trafos_mzmls = Channel.empty() - joined_trafos_ids = Channel.empty() - id_files_idx_original = OPENMS_PEPTIDEINDEXER.out.idxml + ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml.groupTuple(by: 1) } - // Align mzML files using trafoXMLs - OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) - ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out[1].first().ifEmpty(null)) - // Align unfiltered idXMLfiles using trafoXMLs - OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) - ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out[1].first().ifEmpty(null)) - //////////////////////////////////////////////////////////////////////////////////////////// // Merge aligned idXMLfiles - OPENMS_IDMERGER(OPENMS_MAPRTTRANSFORMERIDXML.out[0].mix(id_files_idx_original).groupTuple(by: 1)) + OPENMS_IDMERGER(ch_proceeding_idx) ch_software_versions = ch_software_versions.mix(OPENMS_IDMERGER.out[1].first().ifEmpty(null)) // Extract PSM features for Percolator OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) @@ -419,34 +433,34 @@ workflow { } // Filter by percolator q-value - FILTER_BY_Q_VALUE(ch_percolator_adapter_outcome) - ch_software_versions = ch_software_versions.mix(FILTER_BY_Q_VALUE.out[1].first().ifEmpty(null)) + OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + ch_software_versions = ch_software_versions.mix(OPENMS_IDFILTER_Q_VALUE.out[1].first().ifEmpty(null)) ///////////////////////////////////////////////////////////////////////////////////////////// // Refine_fdr_on_predicted_subset if ( params.refine_fdr_on_predicted_subset) { // Run the following subworkflow REFINE_FDR_ON_PREDICTED_SUBSET ( - FILTER_BY_Q_VALUE.out[0], + OPENMS_IDFILTER_Q_VALUE.out[0], OPENMS_PSMFEATUREEXTRACTOR.out[0], peptides_class_1_alleles ) + // Define the outcome of the paramer to a fixed variable - filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0] + filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0].flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } } else { // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned - FILTER_BY_Q_VALUE.out[0] + OPENMS_IDFILTER_Q_VALUE.out[0] .flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } .set(filter_q_value) } - FILTER_FDR_FOR_ID_ALIGNMENT.out[0] + OPENMS_IDFILTER_FOR_ALIGNMENT.out[0] .flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } .join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) .combine( filter_q_value , by: 1 ) .set{ joined_mzmls_ids_quant } - ////////////////////////////////////////////////////////////////////////////////////////////////// if ( !params.skip_quantification) { // Quantify identifications using targeted feature extraction OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) @@ -455,7 +469,6 @@ workflow { // Resolve conflicting ids matching to the same feature OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) } - //////////////////////////////////////////////////////////////////////////////////////////////////// // Export all information as text to csv OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) @@ -466,35 +479,43 @@ workflow { ) ////////////////////////////////////////////////////////////////////////////////////////////// - // TODO: Replacement of custom scripts with epytope - - // If specified predict peptides using MHCFlurry - PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) - // Preprocess found peptides for MHCNuggets prediction class 2 - PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) - // Predict found peptides using MHCNuggets class 2 - PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) - // Postprocess predicted MHCNuggets peptides class 2 - POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) - - // Predict all possible neoepitopes from vcf - PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) - // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) - // Resolve found neoepitopes - RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Predict class 1 neoepitopes MHCFlurry - PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) - // Preprocess resolved neoepitopes in a format that MHCNuggets understands - PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) - // Predict class 2 MHCNuggets - PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) - // Class 2 MHCNuggets Postprocessing - POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) - + if ( params.predict_class_1 ) { + // If specified predict peptides using MHCFlurry + PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) + + if ( params.include_proteins_from_vcf ) { + // Predict class 1 neoepitopes MHCFlurry + PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) + // Predict all possible neoepitopes from vcf + PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Resolve found neoepitopes + RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + } + } + + if ( params.predict_class_2 ) { + // Preprocess found peptides for MHCNuggets prediction class 2 + PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) + // Predict found peptides using MHCNuggets class 2 + PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) + // Postprocess predicted MHCNuggets peptides class 2 + POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) + + if ( params.include_proteins_from_vcf ) { + // Predict all possible class 2 neoepitopes from vcf + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Resolve found class 2 neoepitopes + RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Preprocess resolved neoepitopes in a format that MHCNuggets understands + PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) + // Predict class 2 MHCNuggets + PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) + // Class 2 MHCNuggets Postprocessing + POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) + } + } + ////////////////////////////////////////////////////////////////////////////////////////////// if ( params.predict_RT ) { // TODO: Remove the "condition" from the values diff --git a/modules/local/process/Xpredict_retention_times_of_found_peptides.nf b/modules/local/process/Xpredict_retention_times_of_found_peptides.nf deleted file mode 100644 index 9a129363..00000000 --- a/modules/local/process/Xpredict_retention_times_of_found_peptides.nf +++ /dev/null @@ -1,39 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process PREDICT_RETENTION_TIMES_OF_FOUND_PEPTIDES { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), file(id_files_for_rt_prediction), file(trained_rt_model_file), file(trained_rt_param_file), file(trained_rt_set_file) - - output: - tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv"), emit: csv - path "*.version.txt", emit: version - - when: - params.predict_RT - - script: - """ - RTPredict -in_id ${id_files_for_rt_prediction} \\ - -svm_model ${trained_rt_model_file} \\ - -in_oligo_params ${trained_rt_param_file} \\ - -in_oligo_trainset ${trained_rt_set_file} \\ - -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/Xpredict_retention_times_of_possible_neoepitopes.nf b/modules/local/process/Xpredict_retention_times_of_possible_neoepitopes.nf deleted file mode 100644 index aefdcbc0..00000000 --- a/modules/local/process/Xpredict_retention_times_of_possible_neoepitopes.nf +++ /dev/null @@ -1,39 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process PREDICT_RETENTION_TIMES_OF_POSSIBLE_NEOEPITOPES { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), file(txt_file_for_rt_prediction), file(trained_rt_model_file_II), file(trained_rt_param_file_II), file(trained_rt_set_file_II) - - output: - tuple val("$Sample"), file("${Sample}_txt_file_for_rt_prediction_RTpredicted.csv"), emit: csv - path "*.version.txt", emit: version - - when: - params.predict_RT - - script: - """ - RTPredict -in_text ${txt_file_for_rt_prediction} \\ - -svm_model ${trained_rt_model_file_II} \\ - -in_oligo_params ${trained_rt_param_file_II} \\ - -in_oligo_trainset ${trained_rt_set_file_II} \\ - -out_text:file ${Sample}_txt_file_for_rt_prediction_RTpredicted.csv - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/Xrun_percolator.nf b/modules/local/process/Xrun_percolator.nf deleted file mode 100644 index 6ea0771c..00000000 --- a/modules/local/process/Xrun_percolator.nf +++ /dev/null @@ -1,67 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -process RUN_PERCOLATOR { - label 'process_medium' - - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_file_psm) - val fdr_level - - output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm_perc.idXML"), emit: idxml - path "*.version.txt", emit: version - - if (params.klammer && params.description_correct_features == 0) { - log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') - log.warn('Klammer has been turned off!') - } - - script: - if (params.description_correct_features > 0 && params.klammer){ - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm} \\ - -out ${Sample}_all_ids_merged_psm_perc.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -enzyme no_enzyme \\ - $fdr_level \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - -klammer - - FileInfo --help &> openms.version.txt - """ - } else { - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm} \\ - -out ${Sample}_all_ids_merged_psm_perc.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -threads ${task.cpus} \\ - -enzyme no_enzyme \\ - $fdr_level \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} - - FileInfo --help &> openms.version.txt - """ - } -} \ No newline at end of file diff --git a/modules/local/process/Xrun_percolator_on_predicted_subset.nf b/modules/local/process/Xrun_percolator_on_predicted_subset.nf deleted file mode 100644 index 3680a190..00000000 --- a/modules/local/process/Xrun_percolator_on_predicted_subset.nf +++ /dev/null @@ -1,41 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] -options = initOptions(params.options) - -process RUN_PERCOLATOR_ON_PREDICTED_SUBSET { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), file(id_file_psm_subset) - - output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset.idXML"), emit: idxml - path "*.version.txt", emit: version - - script: - """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${id_file_psm_subset} \\ - -out ${Sample}_perc_subset.idXML \\ - -seed 4711 \\ - -trainFDR 0.05 \\ - -testFDR 0.05 \\ - -enzyme no_enzyme \\ - -subset-max-train ${params.subset_max_train} \\ - -doc ${params.description_correct_features} \\ - $options.args - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/filter_by_q_value.nf b/modules/local/process/filter_by_q_value.nf deleted file mode 100644 index 62fcb385..00000000 --- a/modules/local/process/filter_by_q_value.nf +++ /dev/null @@ -1,40 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -process FILTER_BY_Q_VALUE { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_file_perc) - - output: - tuple val(id), val(Sample), val(Condition), file("*_all_ids_merged_psm_perc_filtered.idXML"), emit: idxml - path "*.version.txt", emit: version - - //when: - //!params.refine_fdr_on_predicted_subset - - script: - """ - IDFilter -in ${id_file_perc} \\ - -out ${Sample}_all_ids_merged_psm_perc_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -remove_decoys \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -delete_unreferenced_peptide_hits - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/filter_fdr_for_id_alignment.nf b/modules/local/process/filter_fdr_for_id_alignment.nf deleted file mode 100644 index 84e8687e..00000000 --- a/modules/local/process/filter_fdr_for_id_alignment.nf +++ /dev/null @@ -1,38 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process FILTER_FDR_FOR_ID_ALIGNMENT { - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_file_idx_fdr) - - output: - tuple val(id), val("$Sample"), val(Condition), file("${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML"), emit: idxml - path "*.version.txt", emit: version - - when: - !params.skip_quantification - - script: - """ - IDFilter -in ${id_file_idx_fdr} \\ - -out ${id}_-_${Sample}_${Condition}_idx_fdr_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -remove_decoys \\ - -delete_unreferenced_peptide_hits - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/filter_psms_by_predictions.nf b/modules/local/process/filter_psms_by_predictions.nf deleted file mode 100644 index ee51ea42..00000000 --- a/modules/local/process/filter_psms_by_predictions.nf +++ /dev/null @@ -1,36 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -process FILTER_PSMS_BY_PREDICTIONS { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), val(Condition), file(id_file_psm_filtered) - tuple val(id), val(Sample), file(peptide_filter_file) - - output: - tuple val("$id"), val("$Sample"), file("${Sample}_pred_filtered.idXML"), emit: idxml - path "*.version.txt", emit: version - - script: - """ - IDFilter -in ${id_file_psm_filtered} \\ - -out ${Sample}_pred_filtered.idXML \\ - -whitelist:ignore_modifications \\ - -whitelist:peptides ${peptide_filter_file}\\ - -threads ${task.cpus} - - FileInfo --help &> openms.version.txt - """ -} \ No newline at end of file diff --git a/modules/local/process/filter_refined_q_value.nf b/modules/local/process/filter_refined_q_value.nf deleted file mode 100644 index 967dd7eb..00000000 --- a/modules/local/process/filter_refined_q_value.nf +++ /dev/null @@ -1,42 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles } from './functions' - -params.options = [:] - -//TODO: combine in a subflow --> when needs to be removed -process FILTER_REFINED_Q_VALUE { - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" - } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" - } - - input: - tuple val(id), val(Sample), file(id_file_perc_pred) - - output: - tuple val("$id"), val("$Sample"), file("${Sample}_perc_subset_filtered.idXML"), emit: idxml - path "*.version.txt", emit: version - - when: - params.refine_fdr_on_predicted_subset - - script: - """ - IDFilter -in ${id_file_perc_pred} \\ - -out ${Sample}_perc_subset_filtered.idXML \\ - -threads ${task.cpus} \\ - -score:pep ${params.fdr_threshold} \\ - -remove_decoys \\ - -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' \\ - -delete_unreferenced_peptide_hits - - FileInfo --help &> openms.version.txt - """ - -} \ No newline at end of file diff --git a/modules/local/process/functions.nf b/modules/local/process/functions.nf index d25eea86..7e182723 100644 --- a/modules/local/process/functions.nf +++ b/modules/local/process/functions.nf @@ -57,3 +57,10 @@ def saveFiles(Map args) { } } } + +/* + * Function to check the file extension + */ +def hasExtension(it, extension) { + it.toString().toLowerCase().endsWith(extension.toLowerCase()) +} diff --git a/modules/local/process/openms_cometadapter.nf b/modules/local/process/openms_cometadapter.nf index da1452ea..34798157 100644 --- a/modules/local/process/openms_cometadapter.nf +++ b/modules/local/process/openms_cometadapter.nf @@ -1,13 +1,18 @@ // Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] options = initOptions(params.options) process OPENMS_COMETADAPTER { + //tag "$meta.id" tag "${Sample}" label 'process_medium_long' + // publishDir "${params.outdir}", + // mode: params.publish_dir_mode, + // saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:meta.id) } + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" @@ -16,21 +21,29 @@ process OPENMS_COMETADAPTER { } input: + // tuple val(meta), path(mzml), path(decoy) tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) output: + // tuple val(meta), path("*.idXML"), emit: idxml tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + // def prefix = options.suffix ? "${meta.id}${options.suffix}" : "${meta.id}" """ CometAdapter -in ${mzml_file} \\ - -out ${Sample}_${Condition}_${id}.idXML \\ - -database ${fasta_decoy} \\ - -threads $task.cpus $options.args + -out ${Sample}_${Condition}_${id}.idXML \\ + -database ${fasta_decoy} \\ + -threads $task.cpus $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ + // """ + // CometAdapter -in ${mzml} -out ${prefix}.idXML -database ${decoy} -threads $task.cpus $options.args + // echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + // """ + } \ No newline at end of file diff --git a/modules/local/process/openms_decoydatabase.nf b/modules/local/process/openms_decoydatabase.nf index 4055b97c..1fd6c35c 100644 --- a/modules/local/process/openms_decoydatabase.nf +++ b/modules/local/process/openms_decoydatabase.nf @@ -1,5 +1,5 @@ // Import generic module functions -include { saveFiles; getSoftwareName } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] diff --git a/modules/local/process/openms_falsediscoveryrate.nf b/modules/local/process/openms_falsediscoveryrate.nf index 4b7fa9fe..791d0fb0 100644 --- a/modules/local/process/openms_falsediscoveryrate.nf +++ b/modules/local/process/openms_falsediscoveryrate.nf @@ -3,7 +3,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process OPENMS_FALSEDISCOVERYRATE { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) @@ -20,17 +19,14 @@ process OPENMS_FALSEDISCOVERYRATE { tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml path "*.version.txt", emit: version - when: - !params.skip_quantification - script: def software = getSoftwareName(task.process) """ FalseDiscoveryRate -in ${id_file_idx} \\ - -protein 'false' \\ - -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ - -threads ${task.cpus} + -protein 'false' \\ + -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_featurefinderidentification.nf b/modules/local/process/openms_featurefinderidentification.nf index 79f7cafc..5f281be7 100644 --- a/modules/local/process/openms_featurefinderidentification.nf +++ b/modules/local/process/openms_featurefinderidentification.nf @@ -38,9 +38,9 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { """ FeatureFinderIdentification -in ${mzml_quant} \\ - -out ${prefix}.featureXML \\ - -threads ${task.cpus} \\ - $arguments + -out ${prefix}.featureXML \\ + -threads ${task.cpus} \\ + $arguments echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_featurelinkerunlabeledkd.nf b/modules/local/process/openms_featurelinkerunlabeledkd.nf index 0db86718..999f2f42 100644 --- a/modules/local/process/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/process/openms_featurelinkerunlabeledkd.nf @@ -3,7 +3,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process OPENMS_FEATURELINKERUNLABELEDKD { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -28,8 +27,8 @@ process OPENMS_FEATURELINKERUNLABELEDKD { """ FeatureLinkerUnlabeledKD -in ${features} \\ - -out '${Sample}_all_features_merged.consensusXML' \\ - -threads ${task.cpus} + -out '${Sample}_all_features_merged.consensusXML' \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_idconflictresolver.nf b/modules/local/process/openms_idconflictresolver.nf index 27b007e6..4128c4e7 100644 --- a/modules/local/process/openms_idconflictresolver.nf +++ b/modules/local/process/openms_idconflictresolver.nf @@ -3,7 +3,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process OPENMS_IDCONFLICTRESOLVER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -24,8 +23,8 @@ process OPENMS_IDCONFLICTRESOLVER { """ IDConflictResolver -in ${consensus} \\ - -out ${Sample}_resolved.consensusXML \\ - -threads ${task.cpus} + -out ${Sample}_resolved.consensusXML \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_idfilter.nf b/modules/local/process/openms_idfilter.nf new file mode 100644 index 00000000..57d21107 --- /dev/null +++ b/modules/local/process/openms_idfilter.nf @@ -0,0 +1,41 @@ +// Import generic module functions +include { initOptions; saveFiles; getSoftwareName } from './functions' + +options = initOptions(params.options) + +process OPENMS_IDFILTER { + publishDir "${params.outdir}", + mode: params.publish_dir_mode, + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } + + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + } else { + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + } + + input: + tuple val(id), val(Sample), val(Condition), file(id_file), file(peptide_filter) + + output: + tuple val(id), val(Sample), val(Condition), file("*.idXML"), emit: idxml + path "*.version.txt", emit: version + + script: + def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${id}_-_${Sample}_${Condition}_idx_fdr_filtered" + def whitelist = "${peptide_filter}" + + if (whitelist == "input.2") { + whitelist = " " + } + + """ + IDFilter -in ${id_file} \\ + -out ${prefix}.idXML \\ + -threads ${task.cpus} \\ + $options.args ${whitelist} + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ +} \ No newline at end of file diff --git a/modules/local/process/openms_idmerger.nf b/modules/local/process/openms_idmerger.nf index 7ee2930b..da4decb9 100644 --- a/modules/local/process/openms_idmerger.nf +++ b/modules/local/process/openms_idmerger.nf @@ -3,7 +3,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process OPENMS_IDMERGER { conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -16,18 +15,18 @@ process OPENMS_IDMERGER { tuple val(id), val(Sample), val(Condition), file(ids_aligned) output: - tuple val("$id"), val("$Sample"), val(Condition), file("${Sample}_all_ids_merged.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val(Condition), file("*.idXML"), emit: idxml path "*.version.txt", emit: version script: - def software = getSoftwareName(task.process) + def software = getSoftwareName(task.process) - """ - IDMerger -in $ids_aligned \\ - -out ${Sample}_all_ids_merged.idXML \\ - -threads ${task.cpus} \\ - -annotate_file_origin \\ - -merge_proteins_add_PSMs - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt - """ + """ + IDMerger -in $ids_aligned \\ + -out ${Sample}_all_ids_merged.idXML \\ + -threads ${task.cpus} \\ + -annotate_file_origin \\ + -merge_proteins_add_PSMs + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/openms_mapaligneridentification.nf b/modules/local/process/openms_mapaligneridentification.nf index 408dccdf..ac08d94b 100644 --- a/modules/local/process/openms_mapaligneridentification.nf +++ b/modules/local/process/openms_mapaligneridentification.nf @@ -1,12 +1,8 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -def options = initOptions(params.options) - -//TODO: combine in a subflow --> when needs to be removed -/* - * - */ +params.options = [:] +options = initOptions(params.options) process OPENMS_MAPALIGNERIDENTIFICATION { @@ -24,17 +20,14 @@ process OPENMS_MAPALIGNERIDENTIFICATION { tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml path "*.version.txt", emit: version - when: - !params.skip_quantification - script: def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') def software = getSoftwareName(task.process) """ MapAlignerIdentification -in $id_names \\ - -trafo_out $out_names \\ - $options.args + -trafo_out $out_names \\ + $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_maprttransformer.nf b/modules/local/process/openms_maprttransformer.nf index c0bcbfed..9d452927 100644 --- a/modules/local/process/openms_maprttransformer.nf +++ b/modules/local/process/openms_maprttransformer.nf @@ -1,7 +1,8 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -def options = initOptions(params.options) +params.options = [:] +options = initOptions(params.options) //TODO: combine in a subflow --> when needs to be removed process OPENMS_MAPRTTRANSFORMER { @@ -30,9 +31,9 @@ process OPENMS_MAPRTTRANSFORMER { """ MapRTTransformer -in ${file_align} \\ - -trafo_in ${file_trafo} \\ - -out ${Sample}_${Condition}_${id}_aligned.${fileExt} \\ - -threads $task.cpus + -trafo_in ${file_trafo} \\ + -out ${Sample}_${Condition}_${id}_aligned.${fileExt} \\ + -threads $task.cpus echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_mztabexporter.nf b/modules/local/process/openms_mztabexporter.nf index f27dac91..e4b1773b 100644 --- a/modules/local/process/openms_mztabexporter.nf +++ b/modules/local/process/openms_mztabexporter.nf @@ -1,9 +1,9 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -def options = initOptions(params.options) +params.options = [:] +options = initOptions(params.options) -//TODO: combine in a subflow --> "when" needs to be removed process OPENMS_MZTABEXPORTER { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -29,8 +29,8 @@ process OPENMS_MZTABEXPORTER { """ MzTabExporter -in ${mztab} \\ - -out ${prefix}.mzTab \\ - -threads ${task.cpus} + -out ${prefix}.mzTab \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_peakpickerhires.nf b/modules/local/process/openms_peakpickerhires.nf index e2f3b58e..160e9ee0 100644 --- a/modules/local/process/openms_peakpickerhires.nf +++ b/modules/local/process/openms_peakpickerhires.nf @@ -1,5 +1,5 @@ // Import generic module functions -include { saveFiles; } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] @@ -13,10 +13,10 @@ process OPENMS_PEAKPICKERHIRES { } input: - tuple val(id), val(Sample), val(Condition), file(mzml_unpicked) + tuple val(id), val(Sample), val(Condition), file(mzml_file) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${mzml_unpicked.baseName}.mzML"), emit: mzml + tuple val("$id"), val("$Sample"), val("$Condition"), file("*.mzML"), emit: mzml path "*.version.txt", emit: version when: @@ -26,9 +26,9 @@ process OPENMS_PEAKPICKERHIRES { def software = getSoftwareName(task.process) """ - PeakPickerHiRes -in ${mzml_unpicked} \\ - -out ${mzml_unpicked.baseName}.mzML \\ - -algorithm:ms_levels ${params.pick_ms_levels} + PeakPickerHiRes -in ${mzml_file} \\ + -out ${mzml_file.baseName}.mzML \\ + -algorithm:ms_levels ${params.pick_ms_levels} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_peptideindexer.nf b/modules/local/process/openms_peptideindexer.nf index 359bbf17..fb63ad48 100644 --- a/modules/local/process/openms_peptideindexer.nf +++ b/modules/local/process/openms_peptideindexer.nf @@ -24,11 +24,11 @@ process OPENMS_PEPTIDEINDEXER { """ PeptideIndexer -in ${id_file} \\ - -out ${Sample}_${Condition}_${id}_idx.idXML \\ - -threads ${task.cpus} \\ - -fasta ${fasta_decoy} \\ - -decoy_string DECOY \\ - -enzyme:specificity none + -out ${Sample}_${Condition}_${id}_idx.idXML \\ + -threads ${task.cpus} \\ + -fasta ${fasta_decoy} \\ + -decoy_string DECOY \\ + -enzyme:specificity none echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } diff --git a/modules/local/process/openms_percolatoradapter.nf b/modules/local/process/openms_percolatoradapter.nf index 392c4fc8..0e6bafe6 100644 --- a/modules/local/process/openms_percolatoradapter.nf +++ b/modules/local/process/openms_percolatoradapter.nf @@ -1,8 +1,8 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -params.option = [:] -options = initOptions(params.options) +params.options = [:] +options = initOptions(params.options) process OPENMS_PERCOLATORADAPTER { publishDir "${params.outdir}", @@ -28,10 +28,10 @@ process OPENMS_PERCOLATORADAPTER { def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${id}" """ - OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${psm_file} \\ - -out ${prefix}.idXML \\ - $options.args - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + OMP_NUM_THREADS=${task.cpus} \\ + PercolatorAdapter -in ${psm_file} \\ + -out ${prefix}.idXML \\ + $options.args + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_psmfeatureextractor.nf b/modules/local/process/openms_psmfeatureextractor.nf index 08a149f4..d520c044 100644 --- a/modules/local/process/openms_psmfeatureextractor.nf +++ b/modules/local/process/openms_psmfeatureextractor.nf @@ -27,8 +27,8 @@ process OPENMS_PSMFEATUREEXTRACTOR { """ PSMFeatureExtractor -in ${id_file_merged} \\ - -out ${Sample}_all_ids_merged_psm.idXML \\ - -threads ${task.cpus} + -out ${Sample}_all_ids_merged_psm.idXML \\ + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/openms_rtpredict.nf b/modules/local/process/openms_rtpredict.nf index 9b1c6bf2..76884270 100644 --- a/modules/local/process/openms_rtpredict.nf +++ b/modules/local/process/openms_rtpredict.nf @@ -4,7 +4,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed process OPENMS_RTPREDICT { publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/process/openms_thermorawfileparser.nf b/modules/local/process/openms_thermorawfileparser.nf index 63bf1624..3b001349 100644 --- a/modules/local/process/openms_thermorawfileparser.nf +++ b/modules/local/process/openms_thermorawfileparser.nf @@ -1,9 +1,11 @@ // Import generic module functions -include { saveFiles; getSoftwareName } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_THERMORAWFILEPARSER { + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" @@ -15,7 +17,7 @@ process OPENMS_THERMORAWFILEPARSER { tuple val(id), val(Sample), val(Condition), file(rawfile) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${rawfile.baseName}.mzML"), emit: mzml + tuple val("$id"), val("$Sample"), val("$Condition"), file("*.mzML"), emit: mzml path "*.version.txt", emit: version script: @@ -23,8 +25,8 @@ process OPENMS_THERMORAWFILEPARSER { """ ThermoRawFileParser.sh -i=${rawfile} \\ - -f=2 \\ - -b=${rawfile.baseName}.mzML - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + -f=2 \\ + -b=${rawfile.baseName}.mzML + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf index b835622f..ed6a9ad3 100644 --- a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -5,7 +5,6 @@ params.options = [:] def VERSION = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -26,14 +25,10 @@ process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { tuple val("$Sample"), file("*.csv"), emit: csv path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf & params.predict_class_2 - script: - """ - postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} - - echo $VERSION > mhcnuggets.version.txt - """ + """ + postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} + echo $VERSION > mhcnuggets.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf index 1219f231..6fe16c7d 100644 --- a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf @@ -1,11 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSION = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -25,13 +24,9 @@ process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { tuple val("$Sample"), file('*.csv'), emit: csv path "*.version.txt", emit: version - when: - params.predict_class_2 - script: - """ - postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv - - echo $VERSION > mhcnuggets.version.txt - """ + """ + postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv + echo $VERSION > mhcnuggets.version.txt + """ } diff --git a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf index 6e3c5e48..da1de2e4 100644 --- a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf +++ b/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf @@ -1,9 +1,8 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -23,15 +22,11 @@ process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { output: tuple val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv"), emit: csv path "*.version.txt", emit: version - - when: - params.include_proteins_from_vcf & params.predict_class_1 script: - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv - - mhcflurry-predict --version &> mhcflurry.version.txt - """ + """ + mhcflurry-downloads --quiet fetch models_class1 + mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv + mhcflurry-predict --version &> mhcflurry.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf index 2fee65eb..806b9f75 100644 --- a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf @@ -1,11 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSION = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -21,13 +20,9 @@ process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { tuple val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2"), emit: csv path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf & params.predict_class_2 - script: """ mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 - echo $VERSION > mhcnuggets.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/process/predict_peptides_mhcflurry_class_1.nf index c4bdf047..4d7feab2 100644 --- a/modules/local/process/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/process/predict_peptides_mhcflurry_class_1.nf @@ -1,9 +1,8 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -23,14 +22,10 @@ process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { tuple val("$Sample"), file("*predicted_peptides_class_1.csv"), emit: csv path "*.version.txt", emit: version - when: - params.predict_class_1 - script: - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv - - mhcflurry-predict --version &> mhcflurry.version.txt - """ + """ + mhcflurry-downloads --quiet fetch models_class1 + mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv + mhcflurry-predict --version &> mhcflurry.version.txt + """ } \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf index 7bc02e72..106c2695 100644 --- a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf @@ -1,17 +1,17 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSION = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { - conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) + + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" + container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } else { - container "quay.io/biocontainers/mhcnuggets:2.3.2--py_0" + container "quay.io/biocontainers/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" } input: @@ -21,13 +21,9 @@ process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { tuple val("$id"), val("$Sample"), file("*_predicted_peptides_class_2"), emit: csv path "*.version.txt", emit: version - when: - params.predict_class_2 - script: """ mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 - echo $VERSION > mhcnuggets.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/process/predict_possible_class_2_neoepitopes.nf index 9be62849..2308f33e 100644 --- a/modules/local/process/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/process/predict_possible_class_2_neoepitopes.nf @@ -1,12 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { label 'process_web' publishDir "${params.outdir}", @@ -28,13 +27,9 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt"), emit: txt path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf & !params.predict_class_1 & params.predict_class_2 - script: """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv - echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/process/predict_possible_neoepitopes.nf index 694060ba..b071d46d 100644 --- a/modules/local/process/predict_possible_neoepitopes.nf +++ b/modules/local/process/predict_possible_neoepitopes.nf @@ -1,12 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process PREDICT_POSSIBLE_NEOEPITOPES { label 'process_web' @@ -29,13 +28,9 @@ process PREDICT_POSSIBLE_NEOEPITOPES { tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt"), emit: txt path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf & params.predict_class_1 - script: """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.ch_software_versions - echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/process/predict_psms.nf b/modules/local/process/predict_psms.nf index 9e82f60a..a02640fb 100644 --- a/modules/local/process/predict_psms.nf +++ b/modules/local/process/predict_psms.nf @@ -1,5 +1,5 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] @@ -26,7 +26,6 @@ process PREDICT_PSMS { """ mhcflurry-downloads --quiet fetch models_class1 mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML - mhcflurry-predict --version &> mhcflurry.version.txt """ diff --git a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf index eff9b217..5908dab4 100644 --- a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -1,11 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSION = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -21,13 +20,9 @@ process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { tuple val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed"), emit: preprocessed path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf & params.predict_class_2 - script: """ preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed - echo $VERSION > mhcnuggets.version.txt """ } diff --git a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf index ff3e3957..2667e62c 100644 --- a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf @@ -1,11 +1,10 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSION = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -22,13 +21,9 @@ process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { tuple val("$id"), val("$Sample"), file('peptide_to_geneID'), emit: geneID path "*.version.txt", emit: version - when: - params.predict_class_2 - script: """ preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides - echo $VERSION > mhcnuggets.version.txt """ } diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/process/resolve_found_class_2_neoepitopes.nf index 60d64a13..9f588676 100644 --- a/modules/local/process/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/process/resolve_found_class_2_neoepitopes.nf @@ -1,12 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -28,13 +27,9 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv"), emit: csv path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf & params.predict_class_2 - script: """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 - echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/process/resolve_found_neoepitopes.nf index f4df9468..554ee78a 100644 --- a/modules/local/process/resolve_found_neoepitopes.nf +++ b/modules/local/process/resolve_found_neoepitopes.nf @@ -1,12 +1,11 @@ // Import generic module functions -include { initOptions; saveFiles } from './functions' +include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process RESOLVE_FOUND_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -27,16 +26,12 @@ process RESOLVE_FOUND_NEOEPITOPES { output: tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv"), emit: csv path "*.version.txt", emit: version - - when: - params.include_proteins_from_vcf & params.predict_class_1 script: """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 - - echo $VERSIONFRED2 > fred2.version.txt - echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt - mhcflurry-predict --version &> mhcflurry.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt + mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index 6a36f555..108bb770 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -6,16 +6,28 @@ // VALIDATED (EQUAL TO THE OLD CODE) params.percolator_adapter_options = [:] +params.filter_options = [:] +params.whitelist_filter_options = [:] + def percolator_adapter_options = params.percolator_adapter_options.clone() percolator_adapter_options.suffix = "perc_subset" +def filter_psms_options = params.whitelist_filter_options.clone() +def filter_refined_qvalue_options = params.filter_options.clone() + +filter_psms_options.suffix = "pred_filtered" +filter_refined_qvalue_options.suffix = "perc_subset_filtered" + include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged_psm_perc_filtered" ] ) include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged" ] ) - include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) -include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) -include { OPENMS_PERCOLATORADAPTER } from '../process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) -include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) +// include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) +include { OPENMS_PERCOLATORADAPTER } from '../process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) +// include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../process/openms_idfilter' addParams( options: filter_psms_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../process/openms_idfilter' addParams( options: filter_refined_qvalue_options ) + + workflow REFINE_FDR_ON_PREDICTED_SUBSET { // Define the input parameters @@ -33,15 +45,20 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { // .combine( classI_alleles, by:1 ).view() PREDICT_PSMS(OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ) ) // Filter psm results by shrinked search space - FILTER_PSMS_BY_PREDICTIONS( psm_features, PREDICT_PSMS.out.idxml ) + // psm_features.combine( PREDICT_PSMS.out.idxml, by: [0, 1] ).view() + OPENMS_IDFILTER_PSMS(psm_features.combine( PREDICT_PSMS.out.idxml, by: [0, 1] )) + // PREDICT_PSMS.out.idxml.view() + // FILTER_PSMS_BY_PREDICTIONS( psm_features, PREDICT_PSMS.out.idxml ) // Replace the id's and add the condition (place fillers) - ch_predicted_psms = FILTER_PSMS_BY_PREDICTIONS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[2] ) ] } + ch_predicted_psms = OPENMS_IDFILTER_PSMS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[3] ) ] } + // ch_predicted_psms = FILTER_PSMS_BY_PREDICTIONS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[2] ) ] } // Recompute percolator fdr on shrinked search space OPENMS_PERCOLATORADAPTER( ch_predicted_psms ) // Filter results by refined fdr - FILTER_REFINED_Q_VALUE( OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] }) + OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + // FILTER_REFINED_Q_VALUE( OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] }) emit: // Define the information that is returned by this workflow - filter_refined_q_value = FILTER_REFINED_Q_VALUE.out.idxml + filter_refined_q_value = OPENMS_IDFILTER_REFINED.out.idxml } \ No newline at end of file From 09fcab9a9119873b2f2375a214d9235d54e82cb2 Mon Sep 17 00:00:00 2001 From: MaxUlysse Date: Mon, 26 Apr 2021 14:39:23 +0200 Subject: [PATCH 054/112] feat: remove social preview image to use GitHub OpenGraph --- assets/nf-core-mhcquant_social_preview.png | Bin 52082 -> 0 bytes assets/nf-core-mhcquant_social_preview.svg | 450 --------------------- 2 files changed, 450 deletions(-) delete mode 100644 assets/nf-core-mhcquant_social_preview.png delete mode 100644 assets/nf-core-mhcquant_social_preview.svg diff --git a/assets/nf-core-mhcquant_social_preview.png b/assets/nf-core-mhcquant_social_preview.png deleted file mode 100644 index c065df9fef4d302d63cffa047e120163fba5d0d6..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 52082 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b/assets/nf-core-mhcquant_social_preview.svg deleted file mode 100644 index 902b4e75..00000000 --- a/assets/nf-core-mhcquant_social_preview.svg +++ /dev/null @@ -1,450 +0,0 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - image/svg+xml - - - - - - - Identify and quantify peptides frommass spectrometry raw data - mhcquant - - - - - - - - - - - - - - - - - - - - - - - - - From aaa09f6d9d4df291951f6349e96f27a9a78cf552 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Tue, 27 Apr 2021 08:48:41 +0200 Subject: [PATCH 055/112] update README --- README.md | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 56ed6436..326d4516 100644 --- a/README.md +++ b/README.md @@ -39,9 +39,14 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool 4. Start running your own analysis! -```bash -nextflow run nf-core/mhcquant --input 'samples.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset -profile standard,docker -``` + ```bash + nextflow run nf-core/mhcquant -profile test, + --input 'samples.tsv' + --fasta 'SWISSPROT_2020.fasta' + --allele_sheet 'alleles.tsv' + --predict_class_1 + --refine_fdr_on_predicted_subset + ``` See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available options when running the pipeline. From fa8c219f011001a73bc1f751aea1fb1005389b58 Mon Sep 17 00:00:00 2001 From: Leon Bichmann Date: Tue, 27 Apr 2021 19:24:30 +0200 Subject: [PATCH 056/112] prepare for 1.6.1 --- .github/workflows/ci.yml | 4 ++-- CHANGELOG.md | 2 +- Dockerfile | 4 ++-- environment.yml | 2 +- nextflow.config | 4 ++-- 5 files changed, 8 insertions(+), 8 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 41c27b74..e872c189 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -34,13 +34,13 @@ jobs: - name: Build new docker image if: env.MATCHED_FILES - run: docker build --no-cache . -t nfcore/mhcquant:dev + run: docker build --no-cache . -t nfcore/mhcquant:1.6.1 - name: Pull docker image if: ${{ !env.MATCHED_FILES }} run: | docker pull nfcore/mhcquant:dev - docker tag nfcore/mhcquant:dev nfcore/mhcquant:dev + docker tag nfcore/mhcquant:dev nfcore/mhcquant:1.6.1 - name: Install Nextflow env: diff --git a/CHANGELOG.md b/CHANGELOG.md index e5992c33..9915c34c 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,6 +1,6 @@ # nf-core/mhcquant: Changelog -## 1.6.1dev - [25.03.21] +## v1.6.1 nf-core/mhcquant "Lightspeed Hummingbird" - 2020/04/27 ### `Added` diff --git a/Dockerfile b/Dockerfile index d3ea5efa..a0383002 100644 --- a/Dockerfile +++ b/Dockerfile @@ -7,10 +7,10 @@ COPY environment.yml / RUN conda env create --quiet -f /environment.yml && conda clean -a # Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.1dev/bin:$PATH +ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.1/bin:$PATH # Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-1.6.1dev > nf-core-mhcquant-1.6.1dev.yml +RUN conda env export --name nf-core-mhcquant-1.6.1 > nf-core-mhcquant-1.6.1.yml # Instruct R processes to use these empty files instead of clashing with a local version RUN touch .Rprofile diff --git a/environment.yml b/environment.yml index eb39c202..746e55ab 100644 --- a/environment.yml +++ b/environment.yml @@ -1,6 +1,6 @@ # You can use this file to create a conda environment for this pipeline: # conda env create -f environment.yml -name: nf-core-mhcquant-1.6.1dev +name: nf-core-mhcquant-1.6.1 channels: - conda-forge - bioconda diff --git a/nextflow.config b/nextflow.config index 206ac8b9..7571ccbf 100644 --- a/nextflow.config +++ b/nextflow.config @@ -98,7 +98,7 @@ params { // Container slug. Stable releases should specify release tag! // Developmental code should specify :dev -process.container = 'nfcore/mhcquant:dev' +process.container = 'nfcore/mhcquant:1.6.1' // Load base.config by default for all pipelines includeConfig 'conf/base.config' @@ -200,7 +200,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '1.6.1dev' + version = '1.6.1' } // Function to ensure that resource requirements don't go beyond From ba7c4987050c0b6a98f478fd7c1f3ebb06d72550 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 11 May 2021 11:09:58 +0000 Subject: [PATCH 057/112] Template update for nf-core/tools version 1.14 --- .github/PULL_REQUEST_TEMPLATE.md | 7 +++-- .github/workflows/ci.yml | 5 ++- CHANGELOG.md | 2 +- Dockerfile | 6 ++-- README.md | 2 +- environment.yml | 2 +- lib/NfcoreSchema.groovy | 54 +++++++++++++++++--------------- main.nf | 4 +-- nextflow.config | 18 ++++++----- nextflow_schema.json | 6 ++-- 10 files changed, 57 insertions(+), 49 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 5386079f..98bba18e 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,14 +10,15 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> + ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 50c8475c..d35c8e66 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -8,6 +8,9 @@ on: release: types: [published] +# Uncomment if we need an edge release of Nextflow again +# env: NXF_EDGE: 1 + jobs: test: name: Run workflow tests @@ -20,7 +23,7 @@ jobs: strategy: matrix: # Nextflow versions: check pipeline minimum and current latest - nxf_ver: ['20.04.0', '21.03.0-edge'] + nxf_ver: ['20.04.0', ''] steps: - name: Check out pipeline code uses: actions/checkout@v2 diff --git a/CHANGELOG.md b/CHANGELOG.md index 41dffe4f..a8dbccdd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.6.0 - [date] +## v1.6.1 - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/Dockerfile b/Dockerfile index af010e8b..0fe57ab7 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.13.3 +FROM nfcore/base:1.14 LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" @@ -7,7 +7,7 @@ COPY environment.yml / RUN conda env create --quiet -f /environment.yml && conda clean -a # Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.0/bin:$PATH +ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.1/bin:$PATH # Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-1.6.0 > nf-core-mhcquant-1.6.0.yml +RUN conda env export --name nf-core-mhcquant-1.6.1 > nf-core-mhcquant-1.6.1.yml diff --git a/README.md b/README.md index 3922af24..470985c0 100644 --- a/README.md +++ b/README.md @@ -19,7 +19,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool ## Quick Start -1. Install [`nextflow`](https://nf-co.re/usage/installation) +1. Install [`nextflow`](https://nf-co.re/usage/installation) (`>=20.04.0`) 2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ diff --git a/environment.yml b/environment.yml index 3d2d0897..116c3755 100644 --- a/environment.yml +++ b/environment.yml @@ -1,6 +1,6 @@ # You can use this file to create a conda environment for this pipeline: # conda env create -f environment.yml -name: nf-core-mhcquant-1.6.0 +name: nf-core-mhcquant-1.6.1 channels: - conda-forge - bioconda diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 54935ec8..52ee7304 100644 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -112,8 +112,14 @@ class NfcoreSchema { } // unexpected params def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' - if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { - unexpectedParams.push(specifiedParam) + def expectedParamsLowerCase = expectedParams.collect{ it.replace("-", "").toLowerCase() } + def specifiedParamLowerCase = specifiedParam.replace("-", "").toLowerCase() + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam) && !expectedParamsLowerCase.contains(specifiedParamLowerCase)) { + // Temporarily remove camelCase/camel-case params #1035 + def unexpectedParamsLowerCase = unexpectedParams.collect{ it.replace("-", "").toLowerCase()} + if (!unexpectedParamsLowerCase.contains(specifiedParamLowerCase)){ + unexpectedParams.push(specifiedParam) + } } } @@ -191,11 +197,11 @@ class NfcoreSchema { // Remove an element from a JSONArray private static JSONArray removeElement(jsonArray, element){ - def list = [] + def list = [] int len = jsonArray.length() - for (int i=0;i hnames.each { hname -> if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.error '====================================================\n' + + log.error "${c_red}====================================================${c_reset}\n" + " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + - '============================================================' + "${c_red}====================================================${c_reset}\n" } } } diff --git a/nextflow.config b/nextflow.config index 7b9b982d..a27c4e4d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -25,12 +25,13 @@ params { plaintext_email = false monochrome_logs = false help = false - igenomes_base = 's3://ngi-igenomes/igenomes/' + igenomes_base = 's3://ngi-igenomes/igenomes' tracedir = "${params.outdir}/pipeline_info" igenomes_ignore = false custom_config_version = 'master' custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" hostnames = false + config_profile_name = null config_profile_description = false config_profile_contact = false config_profile_url = false @@ -65,7 +66,7 @@ profiles { singularity.enabled = false podman.enabled = false shifter.enabled = false - charliecloud = false + charliecloud.enabled = false process.conda = "$projectDir/environment.yml" } debug { process.beforeScript = 'echo $HOSTNAME' } @@ -94,7 +95,7 @@ profiles { docker.enabled = false podman.enabled = true shifter.enabled = false - charliecloud = false + charliecloud.enabled = false } shifter { singularity.enabled = false @@ -129,21 +130,22 @@ env { // Capture exit codes from upstream processes when piping process.shell = ['/bin/bash', '-euo', 'pipefail'] +def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') timeline { enabled = true - file = "${params.tracedir}/execution_timeline.html" + file = "${params.tracedir}/execution_timeline_${trace_timestamp}.html" } report { enabled = true - file = "${params.tracedir}/execution_report.html" + file = "${params.tracedir}/execution_report_${trace_timestamp}.html" } trace { enabled = true - file = "${params.tracedir}/execution_trace.txt" + file = "${params.tracedir}/execution_trace_${trace_timestamp}.txt" } dag { enabled = true - file = "${params.tracedir}/pipeline_dag.svg" + file = "${params.tracedir}/pipeline_dag_${trace_timestamp}.svg" } manifest { @@ -153,7 +155,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '1.6.0' + version = '1.6.1' } // Function to ensure that resource requirements don't go beyond diff --git a/nextflow_schema.json b/nextflow_schema.json index e2488784..16572fdc 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -62,7 +62,7 @@ "igenomes_base": { "type": "string", "description": "Directory / URL base for iGenomes references.", - "default": "s3://ngi-igenomes/igenomes/", + "default": "s3://ngi-igenomes/igenomes", "fa_icon": "fas fa-cloud-download-alt", "hidden": true }, @@ -183,7 +183,7 @@ "description": "Maximum amount of memory that can be requested for any single job.", "default": "128.GB", "fa_icon": "fas fa-memory", - "pattern": "^[\\d\\.]+\\s*.(K|M|G|T)?B$", + "pattern": "^\\d+(\\.\\d+)?\\.?\\s*(K|M|G|T)?B$", "hidden": true, "help_text": "Use to set an upper-limit for the memory requirement for each process. Should be a string in the format integer-unit e.g. `--max_memory '8.GB'`" }, @@ -192,7 +192,7 @@ "description": "Maximum amount of time that can be requested for any single job.", "default": "240.h", "fa_icon": "far fa-clock", - "pattern": "^[\\d\\.]+\\.*(s|m|h|d)$", + "pattern": "^(\\d+\\.?\\s*(s|m|h|day)\\s*)+$", "hidden": true, "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" } From 0c6a193f4f5e9ab820caabc44f93797fd318e613 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 11:23:25 +0200 Subject: [PATCH 058/112] Implement the version properly and fix workflow on complete --- assets/sendmail_template.txt | 2 +- main.nf | 494 +----------------- modules/local/process/openms_cometadapter.nf | 3 +- modules/local/process/openms_decoydatabase.nf | 3 - .../predict_peptides_mhcflurry_class_1.nf | 5 + .../predict_peptides_mhcnuggets_class_2.nf | 6 +- modules/local/process/samplesheet_check.nf | 2 +- .../refine_fdr_on_predicted_subset.nf | 15 +- nextflow.config | 4 +- workflows/mhcquant.nf | 405 ++++++++++++++ 10 files changed, 430 insertions(+), 509 deletions(-) create mode 100644 workflows/mhcquant.nf diff --git a/assets/sendmail_template.txt b/assets/sendmail_template.txt index a15e1174..e20bce6b 100644 --- a/assets/sendmail_template.txt +++ b/assets/sendmail_template.txt @@ -14,7 +14,7 @@ Content-Transfer-Encoding: base64 Content-ID: Content-Disposition: inline; filename="nf-core-mhcquant_logo.png" -<% out << new File("$baseDir/assets/nf-core-mhcquant_logo.png"). +<% out << new File("$projectDir/assets/nf-core-mhcquant_logo.png"). bytes. encodeBase64(). toString(). diff --git a/main.nf b/main.nf index bd15062c..3537502a 100644 --- a/main.nf +++ b/main.nf @@ -27,7 +27,7 @@ if (params.help) { //////////////////////////////////////////////////// /* -- PRINT PARAMETER SUMMARY -- */ //////////////////////////////////////////////////// - +// def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params) def summary_params = Schema.params_summary_map(workflow, params, json_schema) log.info Schema.params_summary_log(workflow, params, json_schema) @@ -50,493 +50,7 @@ Checks.hostname(workflow, params, log) /* -- RUN MAIN WORKFLOW -- */ //////////////////////////////////////////////////// -//workflow { -// include { MHCQUANT } from './mhcquant' -// MHCQUANT () -//} - -//////////////////////////////////////////////////// -/* -- VALIDATE INPUTS -- */ -//////////////////////////////////////////////////// -// Input/outpout options -if (params.input) { sample_sheet = file(params.input) } else { exit 1, 'Input samplesheet was not specified!' } -if (params.fasta) { params.fasta = params.fasta } else { exit 1, 'No database fasta was provided, make sure you have used the '--fasta' option.' } -if (params.outdir) { params.outdir = './results' } else { log.warn 'Results into \'./results\'.\nIf you want to define a result directory, please use the --outdir option.' } - -// params.input = params.input ?: { log.error "Input samplesheet was not specified!"; exit 1 }() -// params.outdir = params.outdir ?: { log.warn "Results into './results'.\nIf you want to define a result directory, please use the --outdir option "; return "./results" }() - -// Database options -// params.fasta = params.fasta ?: { log.error "No database fasta was provided, make sure you have used the '--fasta' option."; exit 1 }() -if (params.skip_decoy_generation) { - log.warn "Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement" - log.warn "Decoys have to be named with DECOY_ as prefix in your fasta database" } -if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" -} - -// FDR Scoring -if (params.klammer && params.description_correct_features == 0) { - log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') - log.warn('Klammer has been turned off!') -} - -// Quantification options -if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" -} - -if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } -if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } -if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } - - -// Mass Spectronomy data processing options -x_ions = params.use_x_ions ? '-use_X_ions true' : '' -z_ions = params.use_z_ions ? '-use_Z_ions true' : '' -a_ions = params.use_a_ions ? '-use_A_ions true' : '' -c_ions = params.use_c_ions ? '-use_C_ions true' : '' -NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' -rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' -fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level - -//////////////////////////////////////////////////// -/* -- IMPORT LOCAL MODULES/SUBWORKFLOWS -- */ -//////////////////////////////////////////////////// - -def modules = params.modules.clone() - -def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] -def openms_comet_adapter_options = modules['openms_comet_adapter'] -def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] -def percolator_adapter_options = modules['percolator_adapter'] -def id_filter_options = modules['id_filter'] -def id_filter_whitelist_options = modules['id_filter_whitelist'] - -openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor -generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter -percolator_adapter_options.args += fdr_level -percolator_adapter_options.suffix = "all_ids_merged_psm_perc" - -def percolator_adapter_klammer_options = percolator_adapter_options.clone() -percolator_adapter_klammer_options.args += " -klammer" - -def id_filter_qvalue_options = id_filter_options.clone() -id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" - - -include { hasExtension } from './modules/local/process/functions' - -include { GET_SOFTWARE_VERSIONS } from './modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) - -include { INPUT_CHECK } from './modules/local/subworkflow/input_check' addParams( options: [:] ) -include { GENERATE_PROTEINS_FROM_VCF } from './modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) -include { OPENMS_DECOYDATABASE } from './modules/local/process/openms_decoydatabase' addParams( options: [:] ) -include { OPENMS_THERMORAWFILEPARSER } from './modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) -include { OPENMS_PEAKPICKERHIRES } from './modules/local/process/openms_peakpickerhires' addParams( options: [:] ) -include { OPENMS_COMETADAPTER } from './modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) -include { OPENMS_PEPTIDEINDEXER } from './modules/local/process/openms_peptideindexer' addParams( options: [:] ) -include { OPENMS_FALSEDISCOVERYRATE } from './modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from './modules/local/process/openms_idfilter' addParams( options: id_filter_options ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from './modules/local/process/openms_idfilter' addParams( options: id_filter_qvalue_options ) -include { OPENMS_MAPALIGNERIDENTIFICATION } from './modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) - -include { - OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML - OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from './modules/local/process/openms_maprttransformer' addParams( options: [:] ) - -include { OPENMS_IDMERGER } from './modules/local/process/openms_idmerger' addParams( options: [:] ) -include { OPENMS_PSMFEATUREEXTRACTOR } from './modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) -include { OPENMS_PERCOLATORADAPTER } from './modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) -include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from './modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) - -include { REFINE_FDR_ON_PREDICTED_SUBSET } from './modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options, filter_options: id_filter_options, whitelist_filter_options: id_filter_whitelist_options) - -include { OPENMS_FEATUREFINDERIDENTIFICATION } from './modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) -include { OPENMS_FEATURELINKERUNLABELEDKD } from './modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) -include { OPENMS_IDCONFLICTRESOLVER } from './modules/local/process/openms_idconflictresolver' addParams( options: [:] ) -include { OPENMS_TEXTEXPORTER } from './modules/local/process/openms_textexporter' addParams( options: [:] ) -include { OPENMS_MZTABEXPORTER } from './modules/local/process/openms_mztabexporter' addParams( options: [:] ) - -include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) -include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_POSSIBLE_NEOEPITOPES } from './modules/local/process/predict_possible_neoepitopes' addParams( options: [:] ) -include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from './modules/local/process/predict_possible_class_2_neoepitopes' addParams( options: [:] ) -include { RESOLVE_FOUND_NEOEPITOPES } from './modules/local/process/resolve_found_neoepitopes' addParams( options: [:] ) -include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from './modules/local/process/resolve_found_class_2_neoepitopes' addParams( options: [:] ) -include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from './modules/local/process/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) -include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from './modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) - -include { OPENMS_RTMODEL } from './modules/local/process/openms_rtmodel' addParams( options: [:] ) -include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from './modules/local/process/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) -include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from './modules/local/process/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) - -//////////////////////////////////////////////////// -/* -- IMPORT NF-CORE MODULES/SUBWORKFLOWS -- */ -//////////////////////////////////////////////////// -// TODO: investigate which processes can be used to create an uniform module - -//////////////////////////////////////////////////// -/* -- Preprocessing -- */ -//////////////////////////////////////////////////// -// Reading to content of the sample sheet and defining the different columns for further use -Channel.from( sample_sheet ) -.splitCsv ( header: ['ID', 'Sample', 'Condition', 'ReplicateFileName'], sep:'\t', skip: 1) -.map { col -> tuple("${col.ID}", "${col.Sample}", "${col.Condition}", file("${col.ReplicateFileName}", checkifExists: true))} -// .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])] } -.set { ch_samples_from_sheet } - -// Checks whether the extentions of the files are known -ch_samples_from_sheet.branch { - raw: hasExtension(it[3], 'raw') - mzML: hasExtension(it[3], 'mzML') - other: true -} -.set{ms_files} -// A warning message will be given when the format differs from the '.raw' or '.mzML' extention -ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } - -// Define the variables depending on when the run_centroidisation parameter was called or not -// if (params.run_centroidisation) { -// ms_files.mzML.set { input_mzmls_unpicked } -// Channel.empty().set { input_mzmls } -// } else { -// ms_files.mzML.set { input_mzmls } -// Channel.empty().set { input_mzmls_unpicked } -// } - -// Define the raw files if they are available -// ms_files.raw.set { input_raws } - -// MHC affinity prediction -if (params.predict_class_1 || params.predict_class_2) { - allele_sheet = file(params.allele_sheet, checkIfExists: true) - - Channel.from( allele_sheet ) - .splitCsv(header: true, sep:'\t') - .multiMap { col -> - classI: ["${col.Sample}", "${col.HLA_Alleles_Class_1}"] - classII: ["${col.Sample}", "${col.HLA_Alleles_Class_2}"] } - .set { ch_alleles_from_sheet } -} else { - Channel.empty().multiMap { - sample: "" - classI: "" - classII: "" - } - .set { ch_alleles_from_sheet } -} - -// Variant -if (params.include_proteins_from_vcf) { - vcf_sheet = file(params.vcf_sheet, checkIfExists: true) - Channel.from( vcf_sheet ) - .splitCsv(header: ['Sample', 'VCF_FileName'], sep:'\t', skip: 1) - .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),) } - .set { ch_vcf_from_sheet } -} else { - Channel.empty().set { ch_vcf_from_sheet } -} - -//////////////////////////////////////////////////// -/* -- CREATE CHANNELS -- */ -//////////////////////////////////////////////////// -// Input fasta file - -if( params.include_proteins_from_vcf) { - Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1],it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta_vcf } - - input_fasta = Channel.empty() - input_fasta_1 = Channel.empty() - input_fasta_2 = Channel.empty() - -} else if( params.skip_decoy_generation) { - Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1],it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .into { input_fasta; input_fasta_1; input_fasta_2 } - - input_fasta_vcf = Channel.empty() - -} else { - Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1].toInteger(),it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta } - - input_fasta_vcf = Channel.empty() - input_fasta_1 = Channel.empty() - input_fasta_2 = Channel.empty() - -} -Channel - .fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1],it[2],it[0])] } //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta } - -// Allele class 1 -if( params.predict_class_1){ - ch_alleles_from_sheet.classI - .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") - .set { peptides_class_1_alleles } -} else { - peptides_class_1_alleles = Channel.empty() -} - -// Allele class 2 -if( params.predict_class_2){ - ch_alleles_from_sheet.classII - .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("Alleles_Class_2") - .set { peptides_class_2_alleles } - -} else { - peptides_class_2_alleles = Channel.empty() -} - -// VCF file -if( params.include_proteins_from_vcf){ - ch_vcf_from_sheet - .ifEmpty { exit 1, "params.vcf_sheet was empty - no vcf input file supplied" } - .flatMap {it -> [tuple("id", it[0].toString(), it[1])]} //maps tuple to val("id"), val("Sample"), val("VCF_FileName") - .set { input_vcf } -} else { - input_vcf = Channel.empty() -} - -//////////////////////////////////////////////////// -/* -- RUN MAIN WORKFLOW -- */ -//////////////////////////////////////////////////// workflow { - // TODO: start with the generation of the subworkflows to call the belonging tool versions - ////////////////////////////////////////////////////////////////////////////////////////////// - ch_software_versions = Channel.empty() - // // Example: ch_software_versions = ch_software_versions.mix(PREPARE_GENOME.out.gffread_version.ifEmpty(null)) - // GET_SOFTWARE_VERSIONS (ch_software_versions.map { it }.collect()) - - // TODO: Include properly - // DONE: Input based on the meta id - // INPUT_CHECK(sample_sheet) - // .map { meta, raw -> meta.id = meta.id.split('_')[0..-1].join('_') - // [ meta, raw ] } - // .groupTuple(by: [0]) - // .map { it -> [ it[0], it[1].flatten() ] } - // .set { ch_samples_from_sheet } - - // INPUT_CHECK.view() - - //////////////////////////////////////////////////////////////////////////////////////////// - if ( params.include_proteins_from_vcf ) { - // If specified translate variants to proteins and include in reference fasta - GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) - ch_software_versions = ch_software_versions.mix(GENERATE_PROTEINS_FROM_VCF.out[1].ifEmpty(null)) - ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out[0] - } else { - ch_fasta_file = input_fasta - } - - // Generate reversed decoy database - OPENMS_DECOYDATABASE(ch_fasta_file) - ch_software_versions = ch_software_versions.mix(OPENMS_DECOYDATABASE.out[1].first().ifEmpty(null)) - - // Raw file conversion - OPENMS_THERMORAWFILEPARSER(ms_files.raw) - ch_software_versions = ch_software_versions.mix(OPENMS_THERMORAWFILEPARSER.out[1].first().ifEmpty(null)) - - if ( params.run_centroidisation ) { - // Optional: Run Peak Picking as Preprocessing - OPENMS_PEAKPICKERHIRES(ms_files.mzML) // TODO: check this feature, it currently gives an error - ch_software_versions = ch_software_versions.mix(OPENMS_PEAKPICKERHIRES.out[1].first().ifEmpty(null)) - ch_mzml_file = OPENMS_PEAKPICKERHIRES.out[0] - } else { - ch_mzml_file = ms_files.mzML - } - - OPENMS_THERMORAWFILEPARSER.out[0].mix(ch_mzml_file).join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_1), by:1, remainder:true).view() - - - // Run comet database search - OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out[0].mix(ch_mzml_file).join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_1), by:1, remainder:true)) - ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out[1].first().ifEmpty(null)) - //Index decoy and target hits - OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0].mix(input_fasta_2), by:1)) - ch_software_versions = ch_software_versions.mix(OPENMS_PEPTIDEINDEXER.out[1].first().ifEmpty(null)) - - if(!params.skip_quantification) { - //Calculate fdr for id based alignment - OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) - ch_software_versions = ch_software_versions.mix(OPENMS_FALSEDISCOVERYRATE.out[1].first().ifEmpty(null)) - // Filter fdr for id based alignment - OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) - ch_software_versions = ch_software_versions.mix(OPENMS_IDFILTER_FOR_ALIGNMENT.out[1].first().ifEmpty(null)) - // Compute alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml.groupTuple(by: 1)) - ch_software_versions = ch_software_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out[1].first().ifEmpty(null)) - - // Intermediate step to join RT transformation files with mzml and idxml channels - ms_files.mzML - .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) - .mix(ch_mzml_file) - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } - .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) - .set { joined_trafos_mzmls } - - OPENMS_PEPTIDEINDEXER.out.idxml - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } - .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) - .set { joined_trafos_ids } - - // Align mzML files using trafoXMLs - OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) - ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out[1].first().ifEmpty(null)) - // Align unfiltered idXMLfiles using trafoXMLs - OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) - ch_software_versions = ch_software_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out[1].first().ifEmpty(null)) - - ch_proceeding_idx = OPENMS_MAPRTTRANSFORMERIDXML.out[0].groupTuple(by: 1) - } else { - ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml.groupTuple(by: 1) - } - - // Merge aligned idXMLfiles - OPENMS_IDMERGER(ch_proceeding_idx) - ch_software_versions = ch_software_versions.mix(OPENMS_IDMERGER.out[1].first().ifEmpty(null)) - // Extract PSM features for Percolator - OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) - ch_software_versions = ch_software_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out[1].first().ifEmpty(null)) - // Run Percolator - if (params.description_correct_features > 0 && params.klammer) { - OPENMS_PERCOLATORADAPTER_KLAMMER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) - ch_software_versions = ch_software_versions.mix(OPENMS_PERCOLATORADAPTER_KLAMMER.out[1].first().ifEmpty(null)) - ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER_KLAMMER.out[0] - - } else { - OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) - ch_software_versions = ch_software_versions.mix(OPENMS_PERCOLATORADAPTER.out[1].first().ifEmpty(null)) - ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER.out[0] - } - - // Filter by percolator q-value - OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) - ch_software_versions = ch_software_versions.mix(OPENMS_IDFILTER_Q_VALUE.out[1].first().ifEmpty(null)) - ///////////////////////////////////////////////////////////////////////////////////////////// - // Refine_fdr_on_predicted_subset - if ( params.refine_fdr_on_predicted_subset) { - // Run the following subworkflow - REFINE_FDR_ON_PREDICTED_SUBSET ( - OPENMS_IDFILTER_Q_VALUE.out[0], - OPENMS_PSMFEATUREEXTRACTOR.out[0], - peptides_class_1_alleles - ) - - // Define the outcome of the paramer to a fixed variable - filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0].flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } - - } else { - // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned - OPENMS_IDFILTER_Q_VALUE.out[0] - .flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } - .set(filter_q_value) - } - - OPENMS_IDFILTER_FOR_ALIGNMENT.out[0] - .flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } - .join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) - .combine( filter_q_value , by: 1 ) - .set{ joined_mzmls_ids_quant } - - if ( !params.skip_quantification) { - // Quantify identifications using targeted feature extraction - OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) - // Link extracted features - OPENMS_FEATURELINKERUNLABELEDKD(OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml.groupTuple(by:1)) - // Resolve conflicting ids matching to the same feature - OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) - } - - // Export all information as text to csv - OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) - // Export all information as mzTab - OPENMS_MZTABEXPORTER( - OPENMS_IDCONFLICTRESOLVER.out.consensusxml - .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} - ) - - ////////////////////////////////////////////////////////////////////////////////////////////// - // TODO: Replacement of custom scripts with epytope - if ( params.predict_class_1 ) { - // If specified predict peptides using MHCFlurry - PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) - - if ( params.include_proteins_from_vcf ) { - // Predict class 1 neoepitopes MHCFlurry - PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) - // Predict all possible neoepitopes from vcf - PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) - // Resolve found neoepitopes - RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - } - } - - if ( params.predict_class_2 ) { - // Preprocess found peptides for MHCNuggets prediction class 2 - PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) - // Predict found peptides using MHCNuggets class 2 - PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) - // Postprocess predicted MHCNuggets peptides class 2 - POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) - - if ( params.include_proteins_from_vcf ) { - // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) - // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) - // Preprocess resolved neoepitopes in a format that MHCNuggets understands - PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) - // Predict class 2 MHCNuggets - PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) - // Class 2 MHCNuggets Postprocessing - POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) - } - } - ////////////////////////////////////////////////////////////////////////////////////////////// - - if ( params.predict_RT ) { - // TODO: Remove the "condition" from the values - // Train Retention Times Predictor - OPENMS_RTMODEL(filter_q_value) - // Retention Times Predictor Found Peptides - // add the suffic for the output file - OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0,1])) - // Retention Times Predictor possible Neoepitopes - OPENMS_RTPREDICT_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(OPENMS_RTMODEL.out.complete, by:[0,1])) - } -} - -//////////////////////////////////////////////////// -/* -- COMPLETION EMAIL -- */ -//////////////////////////////////////////////////// -// workflow.onComplete { -// Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report, fail_percent_mapped) -// Completion.summary(workflow, params, log, fail_percent_mapped, pass_percent_mapped) -// } - -//////////////////////////////////////////////////// -/* -- THE END -- */ -//////////////////////////////////////////////////// \ No newline at end of file + include { MHCQUANT } from './workflows/mhcquant' addParams( summary_params: summary_params ) + MHCQUANT () +} \ No newline at end of file diff --git a/modules/local/process/openms_cometadapter.nf b/modules/local/process/openms_cometadapter.nf index 34798157..43bfc826 100644 --- a/modules/local/process/openms_cometadapter.nf +++ b/modules/local/process/openms_cometadapter.nf @@ -32,10 +32,11 @@ process OPENMS_COMETADAPTER { script: def software = getSoftwareName(task.process) // def prefix = options.suffix ? "${meta.id}${options.suffix}" : "${meta.id}" + def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${Condition}_${id}" """ CometAdapter -in ${mzml_file} \\ - -out ${Sample}_${Condition}_${id}.idXML \\ + -out ${prefix}.idXML \\ -database ${fasta_decoy} \\ -threads $task.cpus $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt diff --git a/modules/local/process/openms_decoydatabase.nf b/modules/local/process/openms_decoydatabase.nf index 1fd6c35c..ee1e9a04 100644 --- a/modules/local/process/openms_decoydatabase.nf +++ b/modules/local/process/openms_decoydatabase.nf @@ -18,9 +18,6 @@ process OPENMS_DECOYDATABASE { output: tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta"), emit: decoy path "*.version.txt", emit: version - - when: - !params.skip_decoy_generation script: def software = getSoftwareName(task.process) diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/process/predict_peptides_mhcflurry_class_1.nf index 4d7feab2..820b0d02 100644 --- a/modules/local/process/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/process/predict_peptides_mhcflurry_class_1.nf @@ -3,6 +3,9 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' + process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -26,6 +29,8 @@ process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { """ mhcflurry-downloads --quiet fetch models_class1 mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf index 106c2695..f8fe0187 100644 --- a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/process/predict_peptides_mhcnuggets_class_2.nf @@ -3,7 +3,8 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -def VERSION = '2.3.2' +def VERSIONFRED2 = '2.0.6' +def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { @@ -24,6 +25,7 @@ process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { script: """ mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 - echo $VERSION > mhcnuggets.version.txt + echo $VERSIONFRED2 > fred2.version.txt + echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt """ } \ No newline at end of file diff --git a/modules/local/process/samplesheet_check.nf b/modules/local/process/samplesheet_check.nf index fdb63e3a..03868c94 100644 --- a/modules/local/process/samplesheet_check.nf +++ b/modules/local/process/samplesheet_check.nf @@ -38,7 +38,7 @@ def get_samplesheet_paths(LinkedHashMap row) { if (!file(row.Filename).exists()) { exit 1, "ERROR: Please check input samplesheet -> MS file does not exist!\n${row.Filename}" } else { - array = [ meta, [ file(row.Filename) ] ] + array = [ meta, file(row.Filename) ] } return array } diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index 108bb770..bd359604 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -21,9 +21,7 @@ filter_refined_qvalue_options.suffix = "perc_subset_filtered" include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged_psm_perc_filtered" ] ) include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged" ] ) include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) -// include { FILTER_PSMS_BY_PREDICTIONS } from '../process/filter_psms_by_predictions' addParams( options: [:] ) include { OPENMS_PERCOLATORADAPTER } from '../process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) -// include { FILTER_REFINED_Q_VALUE } from '../process/filter_refined_q_value' addParams( options: [:] ) include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../process/openms_idfilter' addParams( options: filter_psms_options ) include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../process/openms_idfilter' addParams( options: filter_refined_qvalue_options ) @@ -37,28 +35,25 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { classI_alleles main: + ch_software_versions = Channel.empty() // Export filtered percolator results as mztab - OPENMS_MZTABEXPORTERPERC( filtered_perc_output ) // Include an if to subtitude for the when: params.refine_fdr_on_predicted_subset + OPENMS_MZTABEXPORTERPERC( filtered_perc_output ) + ch_software_versions = ch_software_versions.mix(OPENMS_MZTABEXPORTERPERC.out.version.first().ifEmpty(null)) // Export psm results as mztab OPENMS_MZTABEXPORTERPSM( psm_features ) // Predict psm results using mhcflurry to shrink search space - // .combine( classI_alleles, by:1 ).view() PREDICT_PSMS(OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ) ) // Filter psm results by shrinked search space - // psm_features.combine( PREDICT_PSMS.out.idxml, by: [0, 1] ).view() OPENMS_IDFILTER_PSMS(psm_features.combine( PREDICT_PSMS.out.idxml, by: [0, 1] )) - // PREDICT_PSMS.out.idxml.view() - // FILTER_PSMS_BY_PREDICTIONS( psm_features, PREDICT_PSMS.out.idxml ) // Replace the id's and add the condition (place fillers) ch_predicted_psms = OPENMS_IDFILTER_PSMS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[3] ) ] } - // ch_predicted_psms = FILTER_PSMS_BY_PREDICTIONS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[2] ) ] } // Recompute percolator fdr on shrinked search space OPENMS_PERCOLATORADAPTER( ch_predicted_psms ) // Filter results by refined fdr OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) - // FILTER_REFINED_Q_VALUE( OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] }) - + emit: // Define the information that is returned by this workflow filter_refined_q_value = OPENMS_IDFILTER_REFINED.out.idxml + version = ch_software_versions } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 6399b76e..28dbf7ad 100644 --- a/nextflow.config +++ b/nextflow.config @@ -28,6 +28,8 @@ params { config_profile_url = false publish_dir_mode = 'copy' enable_conda = false + max_multiqc_email_size = '25.MB' + skip_multiqc = true // workflow options help = false @@ -116,7 +118,7 @@ try { } profiles { - conda { process.conda = "$baseDir/environment.yml" } + conda { process.conda = "$projectDir/environment.yml" } debug { process.beforeScript = 'echo $HOSTNAME' } docker { docker.enabled = true diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf new file mode 100644 index 00000000..9e3a3bd3 --- /dev/null +++ b/workflows/mhcquant.nf @@ -0,0 +1,405 @@ +#!/usr/bin/env nextflow +/* +======================================================================================== + nf-core/mhcquant +======================================================================================== +nf-core/mhcquant Analysis Pipeline. +#### Homepage / Documentation +https://github.com/nf-core/mhcquant +---------------------------------------------------------------------------------------- +*/ + +//////////////////////////////////////////////////// +/* -- VALIDATE INPUTS -- */ +//////////////////////////////////////////////////// +// Input/outpout options +if (params.input) { sample_sheet = file(params.input) } else { exit 1, 'Input samplesheet was not specified!' } +if (params.fasta) { params.fasta = params.fasta } else { exit 1, 'No database fasta was provided, make sure you have used the '--fasta' option.' } +if (params.outdir) { params.outdir = './results' } else { log.warn 'Results into \'./results\'.\nIf you want to define a result directory, please use the --outdir option.' } + +// Read the content of the sample sheet +// Reading to content of the sample sheet and defining the different columns for further use +Channel.from( sample_sheet ) +.splitCsv ( header: ['ID', 'Sample', 'Condition', 'ReplicateFileName'], sep:'\t', skip: 1) +.map { col -> tuple("${col.ID}", "${col.Sample}", "${col.Condition}", file("${col.ReplicateFileName}", checkifExists: true))} +// .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])] } +.set { ch_samples_from_sheet } + +// Checks whether the extentions of the files are known +ch_samples_from_sheet.branch { + raw: hasExtension(it[3], 'raw') + mzML: hasExtension(it[3], 'mzML') + other: true +} +.set{ms_files} + +// MHC affinity prediction +if (params.predict_class_1 || params.predict_class_2) { + Channel.from( file(params.allele_sheet, checkIfExists: true) ) + .splitCsv( header: true, sep:'\t' ) + .multiMap { col -> + classI: ["${col.Sample}", "${col.HLA_Alleles_Class_1}"] + classII: ["${col.Sample}", "${col.HLA_Alleles_Class_2}"] } + .set { ch_alleles_from_sheet } + + // Allele class 1 + if( params.predict_class_1){ + ch_alleles_from_sheet.classI + .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } + .flatMap {it -> [tuple("id", it[0].toString(), it[1])] } + .set { peptides_class_1_alleles } + } + + // Allele class 2 + if( params.predict_class_2){ + ch_alleles_from_sheet.classII + .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } + .flatMap { it -> [tuple("id", it[0].toString(), it[1])] } + .set { peptides_class_2_alleles } + } +} + +// Variant +if (params.include_proteins_from_vcf) { + // TODO: test with a VCF sheet + vcf_sheet = file(params.vcf_sheet, checkIfExists: true) + Channel.from( vcf_sheet ) + .splitCsv(header: ['Sample', 'VCF_FileName'], sep:'\t', skip: 1) + .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),) } + .set { ch_vcf_from_sheet } + + ch_vcf_from_sheet + .ifEmpty { exit 1, "params.vcf_sheet was empty - no vcf input file supplied" } + .flatMap {it -> [tuple("id", it[0].toString(), it[1])] } + .set { input_vcf } +} + +// Database options +if (params.skip_decoy_generation) { + log.warn "Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement" + log.warn "Decoys have to be named with DECOY_ as prefix in your fasta database" } +if (params.quantification_fdr) { + log.warn "Quantification FDR enabled" +} + +// FDR Scoring +if (params.klammer && params.description_correct_features == 0) { + log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') + log.warn('Klammer has been turned off!') +} + +// Quantification options +if (params.quantification_fdr) { + log.warn "Quantification FDR enabled" +} + +if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } +if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } +if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } + +// Mass Spectronomy data processing options +x_ions = params.use_x_ions ? '-use_X_ions true' : '' +z_ions = params.use_z_ions ? '-use_Z_ions true' : '' +a_ions = params.use_a_ions ? '-use_A_ions true' : '' +c_ions = params.use_c_ions ? '-use_C_ions true' : '' +NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' +rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' +fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level + +//////////////////////////////////////////////////// +/* -- IMPORT LOCAL MODULES/SUBWORKFLOWS -- */ +//////////////////////////////////////////////////// +def modules = params.modules.clone() + +def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] +def openms_comet_adapter_options = modules['openms_comet_adapter'] +def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] +def percolator_adapter_options = modules['percolator_adapter'] +def id_filter_options = modules['id_filter'] +def id_filter_whitelist_options = modules['id_filter_whitelist'] + +openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor +generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter +percolator_adapter_options.args += fdr_level +percolator_adapter_options.suffix = "all_ids_merged_psm_perc" + +def percolator_adapter_klammer_options = percolator_adapter_options.clone() +percolator_adapter_klammer_options.args += " -klammer" + +def id_filter_qvalue_options = id_filter_options.clone() +id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" + +include { hasExtension } from '../modules/local/process/functions' + +include { GET_SOFTWARE_VERSIONS } from '../modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) + +include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) +include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) +include { OPENMS_DECOYDATABASE } from '../modules/local/process/openms_decoydatabase' addParams( options: [:] ) +include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) +include { OPENMS_PEAKPICKERHIRES } from '../modules/local/process/openms_peakpickerhires' addParams( options: [:] ) +include { OPENMS_COMETADAPTER } from '../modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) +include { OPENMS_PEPTIDEINDEXER } from '../modules/local/process/openms_peptideindexer' addParams( options: [:] ) +include { OPENMS_FALSEDISCOVERYRATE } from '../modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from '../modules/local/process/openms_idfilter' addParams( options: id_filter_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/process/openms_idfilter' addParams( options: id_filter_qvalue_options ) +include { OPENMS_MAPALIGNERIDENTIFICATION } from '../modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) + +include { + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from '../modules/local/process/openms_maprttransformer' addParams( options: [:] ) + +include { OPENMS_IDMERGER } from '../modules/local/process/openms_idmerger' addParams( options: [:] ) +include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) +include { OPENMS_PERCOLATORADAPTER } from '../modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) +include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from '../modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) + +include { REFINE_FDR_ON_PREDICTED_SUBSET } from '../modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options, filter_options: id_filter_options, whitelist_filter_options: id_filter_whitelist_options) + +include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) +include { OPENMS_FEATURELINKERUNLABELEDKD } from '../modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) +include { OPENMS_IDCONFLICTRESOLVER } from '../modules/local/process/openms_idconflictresolver' addParams( options: [:] ) +include { OPENMS_TEXTEXPORTER } from '../modules/local/process/openms_textexporter' addParams( options: [:] ) +include { OPENMS_MZTABEXPORTER } from '../modules/local/process/openms_mztabexporter' addParams( options: [:] ) + +include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from '../modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_POSSIBLE_NEOEPITOPES } from '../modules/local/process/predict_possible_neoepitopes' addParams( options: [:] ) +include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from '../modules/local/process/predict_possible_class_2_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_NEOEPITOPES } from '../modules/local/process/resolve_found_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from '../modules/local/process/resolve_found_class_2_neoepitopes' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from '../modules/local/process/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) + +include { OPENMS_RTMODEL } from '../modules/local/process/openms_rtmodel' addParams( options: [:] ) +include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from '../modules/local/process/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) +include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from '../modules/local/process/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) + +//////////////////////////////////////////////////// +/* -- CREATE CHANNELS -- */ +//////////////////////////////////////////////////// +// Input fasta file +Channel.fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{it -> [tuple(it[1].toInteger(),it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .set { input_fasta } + +params.summary_params = [:] + +//////////////////////////////////////////////////// +/* -- RUN MAIN WORKFLOW -- */ +//////////////////////////////////////////////////// +workflow MHCQUANT { + ch_software_versions = Channel.empty() + // A warning message will be given when the format differs from the '.raw' or '.mzML' extention + ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } + + // //////////////////////////////////////////////////////////////////////////////////////////// + if ( params.include_proteins_from_vcf ) { + // If specified translate variants to proteins and include in reference fasta + GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) + ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out[0] + } else { + ch_fasta_file = input_fasta + } + + if (!params.skip_decoy_generation) { + // Generate reversed decoy database + OPENMS_DECOYDATABASE(ch_fasta_file) + } + + // Raw file conversion + OPENMS_THERMORAWFILEPARSER(ms_files.raw) + + if ( params.run_centroidisation ) { + // Optional: Run Peak Picking as Preprocessing + OPENMS_PEAKPICKERHIRES(ms_files.mzML) + ch_mzml_file = OPENMS_PEAKPICKERHIRES.out[0] + } else { + ch_mzml_file = ms_files.mzML + } + + // Run comet database search + OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out[0].mix(ch_mzml_file).join(OPENMS_DECOYDATABASE.out[0], by:1, remainder:true)) + ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out[1].first().ifEmpty(null)) + // Index decoy and target hits + OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0], by:1)) + + if(!params.skip_quantification) { + //Calculate fdr for id based alignment + OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) + // Filter fdr for id based alignment + OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + // Compute alignment rt transformation + OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml.groupTuple(by: 1)) + + // Intermediate step to join RT transformation files with mzml and idxml channels + ms_files.mzML + .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) + .mix(ch_mzml_file) + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } + .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) + .set { joined_trafos_mzmls } + + OPENMS_PEPTIDEINDEXER.out.idxml + .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } + .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) + .set { joined_trafos_ids } + + // Align mzML files using trafoXMLs + OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) + // Align unfiltered idXMLfiles using trafoXMLs + OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) + + ch_proceeding_idx = OPENMS_MAPRTTRANSFORMERIDXML.out[0].groupTuple(by: 1) + } else { + ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml.groupTuple(by: 1) + } + + // Merge aligned idXMLfiles + OPENMS_IDMERGER(ch_proceeding_idx) + // Extract PSM features for Percolator + OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) + // Run Percolator + if (params.description_correct_features > 0 && params.klammer) { + OPENMS_PERCOLATORADAPTER_KLAMMER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) + ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER_KLAMMER.out[0] + + } else { + OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) + ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER.out[0] + } + + // Filter by percolator q-value + OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + ///////////////////////////////////////////////////////////////////////////////////////////// + // Refine_fdr_on_predicted_subset + if ( params.refine_fdr_on_predicted_subset) { + // Run the following subworkflow + REFINE_FDR_ON_PREDICTED_SUBSET ( + OPENMS_IDFILTER_Q_VALUE.out[0], + OPENMS_PSMFEATUREEXTRACTOR.out[0], + peptides_class_1_alleles + ) + + // Define the outcome of the paramer to a fixed variable + filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0].flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } + } else { + // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned + filter_q_value = OPENMS_IDFILTER_Q_VALUE.out[0] + .flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } + } + + OPENMS_IDFILTER_FOR_ALIGNMENT.out[0] + .flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } + .join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) + .combine( filter_q_value , by: 1 ) + .set{ joined_mzmls_ids_quant } + + if ( !params.skip_quantification) { + // Quantify identifications using targeted feature extraction + OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) + // Link extracted features + OPENMS_FEATURELINKERUNLABELEDKD(OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml.groupTuple(by:1)) + // Resolve conflicting ids matching to the same feature + OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) + } + + // Export all information as text to csv + OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) + // Export all information as mzTab + OPENMS_MZTABEXPORTER( + OPENMS_IDCONFLICTRESOLVER.out.consensusxml + .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} + ) + + ////////////////////////////////////////////////////////////////////////////////////////////// + // TODO: Replacement of custom scripts with epytope + if ( params.predict_class_1 ) { + // If specified predict peptides using MHCFlurry + PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) + ch_software_versions = ch_software_versions.mix(PREDICT_PEPTIDES_MHCFLURRY_CLASS_1.out.version.first().ifEmpty(null)) + if ( params.include_proteins_from_vcf ) { + // Predict class 1 neoepitopes MHCFlurry + PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) + // Predict all possible neoepitopes from vcf + PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Resolve found neoepitopes + RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + } + } + + if ( params.predict_class_2 ) { + // Preprocess found peptides for MHCNuggets prediction class 2 + PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) + // Predict found peptides using MHCNuggets class 2 + PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) + // Postprocess predicted MHCNuggets peptides class 2 + POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) + + if ( params.include_proteins_from_vcf ) { + // Predict all possible class 2 neoepitopes from vcf + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) + // Resolve found class 2 neoepitopes + RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + // Preprocess resolved neoepitopes in a format that MHCNuggets understands + PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) + // Predict class 2 MHCNuggets + PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) + // Class 2 MHCNuggets Postprocessing + POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) + // If there was no prediction performed on class 1 + if ( !params.predict_class_1 ) { + // Add information to software versions + ch_software_versions = ch_software_versions.mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out.version.ifEmpty(null)) + } + } else if (!params.include_proteins_from_vcf && !params.predict_class_1) { + // Add the information to software versions + ch_software_versions = ch_software_versions.mix(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.version.first().ifEmpty(null)) + } + } + ////////////////////////////////////////////////////////////////////////////////////////////// + + if ( params.predict_RT ) { + // Train Retention Times Predictor + OPENMS_RTMODEL(filter_q_value) + // Retention Times Predictor Found Peptides + OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0,1])) + // Retention Times Predictor possible Neoepitopes + OPENMS_RTPREDICT_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(OPENMS_RTMODEL.out.complete, by:[0,1])) + } + + /* + * MODULE: Pipeline reporting + */ + ch_software_versions + .map { it -> if (it) [ it.baseName, it ] } + .groupTuple() + .map { it[1][0] } + .flatten() + .collect() + .set { ch_software_versions } + + GET_SOFTWARE_VERSIONS ( + ch_software_versions.map { it }.collect() + ) + +} + + +//////////////////////////////////////////////////// +/* -- COMPLETION EMAIL -- */ +//////////////////////////////////////////////////// +workflow.onComplete { + Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report) + Completion.summary(workflow, params, log) +} + +//////////////////////////////////////////////////// +/* -- THE END -- */ +//////////////////////////////////////////////////// \ No newline at end of file From a6615ab39cbbecb0dfbed4275007a3f6d9af8eb6 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 13:32:57 +0200 Subject: [PATCH 059/112] changed due to linting --- lib/NfcoreSchema.groovy | 54 ++++++++++++++++++++--------------------- nextflow_schema.json | 11 +++++++++ 2 files changed, 37 insertions(+), 28 deletions(-) diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 52ee7304..54935ec8 100644 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -112,14 +112,8 @@ class NfcoreSchema { } // unexpected params def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' - def expectedParamsLowerCase = expectedParams.collect{ it.replace("-", "").toLowerCase() } - def specifiedParamLowerCase = specifiedParam.replace("-", "").toLowerCase() - if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam) && !expectedParamsLowerCase.contains(specifiedParamLowerCase)) { - // Temporarily remove camelCase/camel-case params #1035 - def unexpectedParamsLowerCase = unexpectedParams.collect{ it.replace("-", "").toLowerCase()} - if (!unexpectedParamsLowerCase.contains(specifiedParamLowerCase)){ - unexpectedParams.push(specifiedParam) - } + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { + unexpectedParams.push(specifiedParam) } } @@ -197,11 +191,11 @@ class NfcoreSchema { // Remove an element from a JSONArray private static JSONArray removeElement(jsonArray, element){ - def list = [] + def list = [] int len = jsonArray.length() - for (int i=0;i Date: Mon, 17 May 2021 13:40:38 +0200 Subject: [PATCH 060/112] Add adj pull request template --- .github/PULL_REQUEST_TEMPLATE.md | 7 +++---- 1 file changed, 3 insertions(+), 4 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 98bba18e..5386079f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,15 +10,14 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> - ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. From daebb8137b5206bb48aa905a24b2ec4a7cf3b609 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 13:41:39 +0200 Subject: [PATCH 061/112] Resolve linting issues --- lib/NfcoreSchema.groovy | 54 +++++++++++++++++++++-------------------- 1 file changed, 28 insertions(+), 26 deletions(-) diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 54935ec8..52ee7304 100644 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -112,8 +112,14 @@ class NfcoreSchema { } // unexpected params def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' - if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { - unexpectedParams.push(specifiedParam) + def expectedParamsLowerCase = expectedParams.collect{ it.replace("-", "").toLowerCase() } + def specifiedParamLowerCase = specifiedParam.replace("-", "").toLowerCase() + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam) && !expectedParamsLowerCase.contains(specifiedParamLowerCase)) { + // Temporarily remove camelCase/camel-case params #1035 + def unexpectedParamsLowerCase = unexpectedParams.collect{ it.replace("-", "").toLowerCase()} + if (!unexpectedParamsLowerCase.contains(specifiedParamLowerCase)){ + unexpectedParams.push(specifiedParam) + } } } @@ -191,11 +197,11 @@ class NfcoreSchema { // Remove an element from a JSONArray private static JSONArray removeElement(jsonArray, element){ - def list = [] + def list = [] int len = jsonArray.length() - for (int i=0;i Date: Mon, 17 May 2021 13:52:29 +0200 Subject: [PATCH 062/112] Adjustments to the nextflow_schema --- nextflow_schema.json | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 1874c20a..497246de 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -381,8 +381,10 @@ "hidden": true }, "skip_multiqc": { - "type": "string", - "default": "true" + "type": "boolean", + "description": "Skip MultiQC.", + "fa_icon": "fas fa-fast-forward", + "default": true }, "email_on_fail": { "type": "string", @@ -422,10 +424,16 @@ }, "max_multiqc_email_size": { "type": "string", - "default": "25.MB" + "description": "File size limit when attaching MultiQC reports to summary emails.", + "default": "25.MB", + "fa_icon": "fas fa-file-upload", + "hidden": true }, "enable_conda": { - "type": "string" + "type": "boolean", + "description": "Run this workflow with Conda. You can also use '-profile conda' instead of providing this parameter.", + "hidden": true, + "fa_icon": "fas fa-bacon" } } }, From dd4d5394ee7655f8c1562dbcd4cf3bb544cab84c Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 14:01:50 +0200 Subject: [PATCH 063/112] add pull request template --- .github/PULL_REQUEST_TEMPLATE.md | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 5386079f..98bba18e 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,14 +10,15 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> + ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. From a29874791d88acb3bff5fe92215c2959d707fd11 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 14:02:44 +0200 Subject: [PATCH 064/112] Fix after linting --- .github/PULL_REQUEST_TEMPLATE.md | 7 ++--- lib/NfcoreSchema.groovy | 54 +++++++++++++++----------------- 2 files changed, 29 insertions(+), 32 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 98bba18e..5386079f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,15 +10,14 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> - ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 52ee7304..54935ec8 100644 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -112,14 +112,8 @@ class NfcoreSchema { } // unexpected params def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' - def expectedParamsLowerCase = expectedParams.collect{ it.replace("-", "").toLowerCase() } - def specifiedParamLowerCase = specifiedParam.replace("-", "").toLowerCase() - if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam) && !expectedParamsLowerCase.contains(specifiedParamLowerCase)) { - // Temporarily remove camelCase/camel-case params #1035 - def unexpectedParamsLowerCase = unexpectedParams.collect{ it.replace("-", "").toLowerCase()} - if (!unexpectedParamsLowerCase.contains(specifiedParamLowerCase)){ - unexpectedParams.push(specifiedParam) - } + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { + unexpectedParams.push(specifiedParam) } } @@ -197,11 +191,11 @@ class NfcoreSchema { // Remove an element from a JSONArray private static JSONArray removeElement(jsonArray, element){ - def list = [] + def list = [] int len = jsonArray.length() - for (int i=0;i Date: Mon, 17 May 2021 14:23:12 +0200 Subject: [PATCH 065/112] Template update for nf-core/tools version 1.14.dev0 --- .github/.dockstore.yml | 1 + .github/CONTRIBUTING.md | 4 +- .github/ISSUE_TEMPLATE/bug_report.md | 2 +- .github/ISSUE_TEMPLATE/feature_request.md | 2 +- .github/PULL_REQUEST_TEMPLATE.md | 6 +- .github/workflows/awsfulltest.yml | 17 +- .github/workflows/awstest.yml | 17 +- .github/workflows/branch.yml | 15 +- .github/workflows/ci.yml | 2 +- .github/workflows/linting.yml | 59 +- CHANGELOG.md | 2 +- CODE_OF_CONDUCT.md | 117 +++- Dockerfile | 10 +- README.md | 7 +- assets/email_template.html | 1 - assets/nf-core-mhcquant_logo.png | Bin 109123 -> 17995 bytes conf/base.config | 2 +- conf/test.config | 2 + conf/test_full.config | 2 + cookiecutter.json | 10 + docs/images/nf-core-mhcquant_logo.png | Bin 109123 -> 34566 bytes docs/output.md | 4 - docs/usage.md | 12 +- environment.yml | 2 +- lib/Headers.groovy | 43 ++ lib/NfcoreSchema.groovy | 571 ++++++++++++++++++ lib/nfcore_external_java_deps.jar | Bin 0 -> 2291171 bytes main.nf | 143 ++--- nextflow.config | 44 +- nextflow_schema.json | 27 +- {{cookiecutter.name_noslash}}/.gitattributes | 1 + .../.github/.dockstore.yml | 5 + .../.github/CONTRIBUTING.md | 128 ++++ .../.github/ISSUE_TEMPLATE/bug_report.md | 64 ++ .../.github/ISSUE_TEMPLATE/config.yml | 8 + .../.github/ISSUE_TEMPLATE/feature_request.md | 32 + .../.github/PULL_REQUEST_TEMPLATE.md | 26 + .../.github/markdownlint.yml | 12 + .../.github/workflows/awsfulltest.yml | 43 ++ .../.github/workflows/awstest.yml | 39 ++ .../.github/workflows/branch.yml | 37 ++ .../.github/workflows/ci.yml | 57 ++ .../.github/workflows/linting.yml | 77 +++ .../.github/workflows/linting_comment.yml | 29 + .../.github/workflows/push_dockerhub_dev.yml | 28 + .../workflows/push_dockerhub_release.yml | 29 + {{cookiecutter.name_noslash}}/.gitignore | 9 + {{cookiecutter.name_noslash}}/CHANGELOG.md | 16 + .../CODE_OF_CONDUCT.md | 46 ++ {{cookiecutter.name_noslash}}/Dockerfile | 17 + {{cookiecutter.name_noslash}}/LICENSE | 21 + {{cookiecutter.name_noslash}}/README.md | 90 +++ .../assets/email_template.html | 54 ++ .../assets/email_template.txt | 40 ++ .../assets/multiqc_config.yaml | 11 + .../assets/sendmail_template.txt | 53 ++ .../bin/markdown_to_html.py | 91 +++ .../bin/scrape_software_versions.py | 54 ++ .../conf/base.config | 51 ++ .../conf/igenomes.config | 421 +++++++++++++ .../conf/test.config | 26 + .../conf/test_full.config | 22 + {{cookiecutter.name_noslash}}/docs/README.md | 10 + {{cookiecutter.name_noslash}}/docs/output.md | 63 ++ {{cookiecutter.name_noslash}}/docs/usage.md | 128 ++++ {{cookiecutter.name_noslash}}/environment.yml | 15 + {{cookiecutter.name_noslash}}/main.nf | 435 +++++++++++++ {{cookiecutter.name_noslash}}/nextflow.config | 154 +++++ .../nextflow_schema.json | 259 ++++++++ 69 files changed, 3647 insertions(+), 178 deletions(-) create mode 100644 cookiecutter.json create mode 100644 lib/Headers.groovy create mode 100644 lib/NfcoreSchema.groovy create mode 100644 lib/nfcore_external_java_deps.jar create mode 100644 {{cookiecutter.name_noslash}}/.gitattributes create mode 100644 {{cookiecutter.name_noslash}}/.github/.dockstore.yml create mode 100644 {{cookiecutter.name_noslash}}/.github/CONTRIBUTING.md create mode 100644 {{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/bug_report.md create mode 100644 {{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/config.yml create mode 100644 {{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/feature_request.md create mode 100644 {{cookiecutter.name_noslash}}/.github/PULL_REQUEST_TEMPLATE.md create mode 100644 {{cookiecutter.name_noslash}}/.github/markdownlint.yml create mode 100644 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{{cookiecutter.name_noslash}}/README.md create mode 100644 {{cookiecutter.name_noslash}}/assets/email_template.html create mode 100644 {{cookiecutter.name_noslash}}/assets/email_template.txt create mode 100644 {{cookiecutter.name_noslash}}/assets/multiqc_config.yaml create mode 100644 {{cookiecutter.name_noslash}}/assets/sendmail_template.txt create mode 100755 {{cookiecutter.name_noslash}}/bin/markdown_to_html.py create mode 100755 {{cookiecutter.name_noslash}}/bin/scrape_software_versions.py create mode 100644 {{cookiecutter.name_noslash}}/conf/base.config create mode 100644 {{cookiecutter.name_noslash}}/conf/igenomes.config create mode 100644 {{cookiecutter.name_noslash}}/conf/test.config create mode 100644 {{cookiecutter.name_noslash}}/conf/test_full.config create mode 100644 {{cookiecutter.name_noslash}}/docs/README.md create mode 100644 {{cookiecutter.name_noslash}}/docs/output.md create mode 100644 {{cookiecutter.name_noslash}}/docs/usage.md create mode 100644 {{cookiecutter.name_noslash}}/environment.yml create mode 100644 {{cookiecutter.name_noslash}}/main.nf create mode 100644 {{cookiecutter.name_noslash}}/nextflow.config create mode 100644 {{cookiecutter.name_noslash}}/nextflow_schema.json diff --git a/.github/.dockstore.yml b/.github/.dockstore.yml index 030138a0..191fabd2 100644 --- a/.github/.dockstore.yml +++ b/.github/.dockstore.yml @@ -3,3 +3,4 @@ version: 1.2 workflows: - subclass: nfl primaryDescriptorPath: /nextflow.config + publish: True diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index c5619b8f..bc70bebd 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -69,7 +69,7 @@ If you wish to contribute a new step, please use the following coding standards: 2. Write the process block (see below). 3. Define the output channel if needed (see below). 4. Add any new flags/options to `nextflow.config` with a default (see below). -5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build .`) +5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build .`). 6. Add any new flags/options to the help message (for integer/text parameters, print to help the corresponding `nextflow.config` parameter). 7. Add sanity checks for all relevant parameters. 8. Add any new software to the `scrape_software_versions.py` script in `bin/` and the version command to the `scrape_software_versions` process in `main.nf`. @@ -87,7 +87,7 @@ Once there, use `nf-core schema build .` to add to `nextflow_schema.json`. ### Default processes resource requirements -Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/%7B%7Bcookiecutter.name_noslash%7D%7D/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. +Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. The process resources can be passed on to the tool dynamically within the process with the `${task.cpu}` and `${task.memory}` variables in the `script:` block. diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 6d2e5ecf..380f093b 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -55,7 +55,7 @@ Have you provided the following extra information/files: ## Container engine -- Engine: +- Engine: - version: - Image tag: diff --git a/.github/ISSUE_TEMPLATE/feature_request.md b/.github/ISSUE_TEMPLATE/feature_request.md index c8b4a06a..7a90e846 100644 --- a/.github/ISSUE_TEMPLATE/feature_request.md +++ b/.github/ISSUE_TEMPLATE/feature_request.md @@ -1,6 +1,6 @@ --- name: Feature request -about: Suggest an idea for the nf-core website +about: Suggest an idea for the nf-core/mhcquant pipeline labels: enhancement --- diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 3eb38719..5386079f 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -15,9 +15,9 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 09d68bb2..5edd4642 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -9,6 +9,16 @@ on: types: [completed] workflow_dispatch: + +env: + AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} + AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} + TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} + AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} + AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} + AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} + + jobs: run-awstest: name: Run AWS full tests @@ -27,13 +37,6 @@ jobs: # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command - env: - AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} - AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} - TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} - AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} - AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} - AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} run: | aws batch submit-job \ --region eu-west-1 \ diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index a544ae21..e09449a2 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -6,6 +6,16 @@ name: nf-core AWS test on: workflow_dispatch: + +env: + AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} + AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} + TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} + AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} + AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} + AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} + + jobs: run-awstest: name: Run AWS tests @@ -23,13 +33,6 @@ jobs: # TODO nf-core: You can customise CI pipeline run tests as required # For example: adding multiple test runs with different parameters # Remember that you can parallelise this by using strategy.matrix - env: - AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} - AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} - TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} - AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} - AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} - AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} run: | aws batch submit-job \ --region eu-west-1 \ diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index f3998999..6f399bfa 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -13,7 +13,7 @@ jobs: - name: Check PRs if: github.repository == 'nf-core/mhcquant' run: | - { [[ ${{github.event.pull_request.head.repo.full_name}} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] + { [[ ${{github.event.pull_request.head.repo.full_name }} == nf-core/mhcquant ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] # If the above check failed, post a comment on the PR explaining the failure @@ -23,13 +23,22 @@ jobs: uses: mshick/add-pr-comment@v1 with: message: | + ## This PR is against the `master` branch :x: + + * Do not close this PR + * Click _Edit_ and change the `base` to `dev` + * This CI test will remain failed until you push a new commit + + --- + Hi @${{ github.event.pull_request.user.login }}, - It looks like this pull-request is has been made against the ${{github.event.pull_request.head.repo.full_name}} `master` branch. + It looks like this pull-request is has been made against the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `master` branch. The `master` branch on nf-core repositories should always contain code from the latest release. - Because of this, PRs to `master` are only allowed if they come from the ${{github.event.pull_request.head.repo.full_name}} `dev` branch. + Because of this, PRs to `master` are only allowed if they come from the [${{github.event.pull_request.head.repo.full_name }}](https://github.com/${{github.event.pull_request.head.repo.full_name }}) `dev` branch. You do not need to close this PR, you can change the target branch to `dev` by clicking the _"Edit"_ button at the top of this page. + Note that even after this, the test will continue to show as failing until you push a new commit. Thanks again for your contribution! repo-token: ${{ secrets.GITHUB_TOKEN }} diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9b0c4946..50c8475c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -20,7 +20,7 @@ jobs: strategy: matrix: # Nextflow versions: check pipeline minimum and current latest - nxf_ver: ['20.04.0', ''] + nxf_ver: ['20.04.0', '21.03.0-edge'] steps: - name: Check out pipeline code uses: actions/checkout@v2 diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index bef81e61..fcde400c 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -19,6 +19,34 @@ jobs: run: npm install -g markdownlint-cli - name: Run Markdownlint run: markdownlint ${GITHUB_WORKSPACE} -c ${GITHUB_WORKSPACE}/.github/markdownlint.yml + + # If the above check failed, post a comment on the PR explaining the failure + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + ## Markdown linting is failing + + To keep the code consistent with lots of contributors, we run automated code consistency checks. + To fix this CI test, please run: + + * Install `markdownlint-cli` + * On Mac: `brew install markdownlint-cli` + * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) + * Fix the markdown errors + * Automatically: `markdownlint . --config .github/markdownlint.yml --fix` + * Manually resolve anything left from `markdownlint . --config .github/markdownlint.yml` + + Once you push these changes the test should pass, and you can hide this comment :+1: + + We highly recommend setting up markdownlint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false + + YAML: runs-on: ubuntu-latest steps: @@ -29,7 +57,34 @@ jobs: - name: Install yaml-lint run: npm install -g yaml-lint - name: Run yaml-lint - run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml") + run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml" -o -name "*.yaml") + + # If the above check failed, post a comment on the PR explaining the failure + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + ## YAML linting is failing + + To keep the code consistent with lots of contributors, we run automated code consistency checks. + To fix this CI test, please run: + + * Install `yaml-lint` + * [Install `npm`](https://www.npmjs.com/get-npm) then [install `yaml-lint`](https://www.npmjs.com/package/yaml-lint) (`npm install -g yaml-lint`) + * Fix the markdown errors + * Run the test locally: `yamllint $(find . -type f -name "*.yml" -o -name "*.yaml")` + * Fix any reported errors in your YAML files + + Once you push these changes the test should pass, and you can hide this comment :+1: + + We highly recommend setting up yaml-lint in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false + + nf-core: runs-on: ubuntu-latest steps: @@ -69,7 +124,7 @@ jobs: if: ${{ always() }} uses: actions/upload-artifact@v2 with: - name: linting-log-file + name: linting-logs path: | lint_log.txt lint_results.md diff --git a/CHANGELOG.md b/CHANGELOG.md index 41dffe4f..a8dbccdd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,7 +3,7 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). -## v1.6.0 - [date] +## v1.6.1 - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/CODE_OF_CONDUCT.md b/CODE_OF_CONDUCT.md index 405fb1bf..f4fd052f 100644 --- a/CODE_OF_CONDUCT.md +++ b/CODE_OF_CONDUCT.md @@ -1,46 +1,111 @@ -# Contributor Covenant Code of Conduct +# Code of Conduct at nf-core (v1.0) ## Our Pledge -In the interest of fostering an open and welcoming environment, we as contributors and maintainers pledge to making participation in our project and our community a harassment-free experience for everyone, regardless of age, body size, disability, ethnicity, gender identity and expression, level of experience, nationality, personal appearance, race, religion, or sexual identity and orientation. +In the interest of fostering an open, collaborative, and welcoming environment, we as contributors and maintainers of nf-core, pledge to making participation in our projects and community a harassment-free experience for everyone, regardless of: -## Our Standards +- Age +- Body size +- Familial status +- Gender identity and expression +- Geographical location +- Level of experience +- Nationality and national origins +- Native language +- Physical and neurological ability +- Race or ethnicity +- Religion +- Sexual identity and orientation +- Socioeconomic status -Examples of behavior that contributes to creating a positive environment include: +Please note that the list above is alphabetised and is therefore not ranked in any order of preference or importance. -* Using welcoming and inclusive language -* Being respectful of differing viewpoints and experiences -* Gracefully accepting constructive criticism -* Focusing on what is best for the community -* Showing empathy towards other community members +## Preamble -Examples of unacceptable behavior by participants include: +> Note: This Code of Conduct (CoC) has been drafted by the nf-core Safety Officer and been edited after input from members of the nf-core team and others. "We", in this document, refers to the Safety Officer and members of the nf-core core team, both of whom are deemed to be members of the nf-core community and are therefore required to abide by this Code of Conduct. This document will amended periodically to keep it up-to-date, and in case of any dispute, the most current version will apply. -* The use of sexualized language or imagery and unwelcome sexual attention or advances -* Trolling, insulting/derogatory comments, and personal or political attacks -* Public or private harassment -* Publishing others' private information, such as a physical or electronic address, without explicit permission -* Other conduct which could reasonably be considered inappropriate in a professional setting +An up-to-date list of members of the nf-core core team can be found [here](https://nf-co.re/about). Our current safety officer is Renuka Kudva. + +nf-core is a young and growing community that welcomes contributions from anyone with a shared vision for [Open Science Policies](https://www.fosteropenscience.eu/taxonomy/term/8). Open science policies encompass inclusive behaviours and we strive to build and maintain a safe and inclusive environment for all individuals. + +We have therefore adopted this code of conduct (CoC), which we require all members of our community and attendees in nf-core events to adhere to in all our workspaces at all times. Workspaces include but are not limited to Slack, meetings on Zoom, Jitsi, YouTube live etc. + +Our CoC will be strictly enforced and the nf-core team reserve the right to exclude participants who do not comply with our guidelines from our workspaces and future nf-core activities. + +We ask all members of our community to help maintain a supportive and productive workspace and to avoid behaviours that can make individuals feel unsafe or unwelcome. Please help us maintain and uphold this CoC. + +Questions, concerns or ideas on what we can include? Contact safety [at] nf-co [dot] re ## Our Responsibilities -Project maintainers are responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behavior. +The safety officer is responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behaviour. + +The safety officer in consultation with the nf-core core team have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. + +Members of the core team or the safety officer who violate the CoC will be required to recuse themselves pending investigation. They will not have access to any reports of the violations and be subject to the same actions as others in violation of the CoC. + +## When are where does this Code of Conduct apply? + +Participation in the nf-core community is contingent on following these guidelines in all our workspaces and events. This includes but is not limited to the following listed alphabetically and therefore in no order of preference: + +- Communicating with an official project email address. +- Communicating with community members within the nf-core Slack channel. +- Participating in hackathons organised by nf-core (both online and in-person events). +- Participating in collaborative work on GitHub, Google Suite, community calls, mentorship meetings, email correspondence. +- Participating in workshops, training, and seminar series organised by nf-core (both online and in-person events). This applies to events hosted on web-based platforms such as Zoom, Jitsi, YouTube live etc. +- Representing nf-core on social media. This includes both official and personal accounts. + +## nf-core cares 😊 + +nf-core's CoC and expectations of respectful behaviours for all participants (including organisers and the nf-core team) include but are not limited to the following (listed in alphabetical order): + +- Ask for consent before sharing another community member’s personal information (including photographs) on social media. +- Be respectful of differing viewpoints and experiences. We are all here to learn from one another and a difference in opinion can present a good learning opportunity. +- Celebrate your accomplishments at events! (Get creative with your use of emojis 🎉 🥳 💯 🙌 !) +- Demonstrate empathy towards other community members. (We don’t all have the same amount of time to dedicate to nf-core. If tasks are pending, don’t hesitate to gently remind members of your team. If you are leading a task, ask for help if you feel overwhelmed.) +- Engage with and enquire after others. (This is especially important given the geographically remote nature of the nf-core community, so let’s do this the best we can) +- Focus on what is best for the team and the community. (When in doubt, ask) +- Graciously accept constructive criticism, yet be unafraid to question, deliberate, and learn. +- Introduce yourself to members of the community. (We’ve all been outsiders and we know that talking to strangers can be hard for some, but remember we’re interested in getting to know you and your visions for open science!) +- Show appreciation and **provide clear feedback**. (This is especially important because we don’t see each other in person and it can be harder to interpret subtleties. Also remember that not everyone understands a certain language to the same extent as you do, so **be clear in your communications to be kind.**) +- Take breaks when you feel like you need them. +- Using welcoming and inclusive language. (Participants are encouraged to display their chosen pronouns on Zoom or in communication on Slack.) + +## nf-core frowns on 😕 + +The following behaviours from any participants within the nf-core community (including the organisers) will be considered unacceptable under this code of conduct. Engaging or advocating for any of the following could result in expulsion from nf-core workspaces. + +- Deliberate intimidation, stalking or following and sustained disruption of communication among participants of the community. This includes hijacking shared screens through actions such as using the annotate tool in conferencing software such as Zoom. +- “Doxing” i.e. posting (or threatening to post) another person’s personal identifying information online. +- Spamming or trolling of individuals on social media. +- Use of sexual or discriminatory imagery, comments, or jokes and unwelcome sexual attention. +- Verbal and text comments that reinforce social structures of domination related to gender, gender identity and expression, sexual orientation, ability, physical appearance, body size, race, age, religion or work experience. + +### Online Trolling + +The majority of nf-core interactions and events are held online. Unfortunately, holding events online comes with the added issue of online trolling. This is unacceptable, reports of such behaviour will be taken very seriously, and perpetrators will be excluded from activities immediately. + +All community members are required to ask members of the group they are working within for explicit consent prior to taking screenshots of individuals during video calls. + +## Procedures for Reporting CoC violations -Project maintainers have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. +If someone makes you feel uncomfortable through their behaviours or actions, report it as soon as possible. -## Scope +You can reach out to members of the [nf-core core team](https://nf-co.re/about) and they will forward your concerns to the safety officer(s). -This Code of Conduct applies both within project spaces and in public spaces when an individual is representing the project or its community. Examples of representing a project or community include using an official project e-mail address, posting via an official social media account, or acting as an appointed representative at an online or offline event. Representation of a project may be further defined and clarified by project maintainers. +Issues directly concerning members of the core team will be dealt with by other members of the core team and the safety manager, and possible conflicts of interest will be taken into account. nf-core is also in discussions about having an ombudsperson, and details will be shared in due course. -## Enforcement +All reports will be handled with utmost discretion and confidentially. -Instances of abusive, harassing, or otherwise unacceptable behavior may be reported by contacting the project team on [Slack](https://nf-co.re/join/slack). The project team will review and investigate all complaints, and will respond in a way that it deems appropriate to the circumstances. The project team is obligated to maintain confidentiality with regard to the reporter of an incident. Further details of specific enforcement policies may be posted separately. +## Attribution and Acknowledgements -Project maintainers who do not follow or enforce the Code of Conduct in good faith may face temporary or permanent repercussions as determined by other members of the project's leadership. +- The [Contributor Covenant, version 1.4](http://contributor-covenant.org/version/1/4) +- The [OpenCon 2017 Code of Conduct](http://www.opencon2017.org/code_of_conduct) (CC BY 4.0 OpenCon organisers, SPARC and Right to Research Coalition) +- The [eLife innovation sprint 2020 Code of Conduct](https://sprint.elifesciences.org/code-of-conduct/) +- The [Mozilla Community Participation Guidelines v3.1](https://www.mozilla.org/en-US/about/governance/policies/participation/) (version 3.1, CC BY-SA 3.0 Mozilla) -## Attribution +## Changelog -This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4, available at [https://www.contributor-covenant.org/version/1/4/code-of-conduct/][version] +### v1.0 - March 12th, 2021 -[homepage]: https://contributor-covenant.org -[version]: https://www.contributor-covenant.org/version/1/4/code-of-conduct/ +- Complete rewrite from original [Contributor Covenant](http://contributor-covenant.org/) CoC. diff --git a/Dockerfile b/Dockerfile index c08c74ee..5319eb4a 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,4 +1,4 @@ -FROM nfcore/base:1.12.1 +FROM nfcore/base:dev LABEL authors="Leon Bichmann" \ description="Docker image containing all software requirements for the nf-core/mhcquant pipeline" @@ -7,11 +7,7 @@ COPY environment.yml / RUN conda env create --quiet -f /environment.yml && conda clean -a # Add conda installation dir to PATH (instead of doing 'conda activate') -ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.0/bin:$PATH +ENV PATH /opt/conda/envs/nf-core-mhcquant-1.6.1/bin:$PATH # Dump the details of the installed packages to a file for posterity -RUN conda env export --name nf-core-mhcquant-1.6.0 > nf-core-mhcquant-1.6.0.yml - -# Instruct R processes to use these empty files instead of clashing with a local version -RUN touch .Rprofile -RUN touch .Renviron +RUN conda env export --name nf-core-mhcquant-1.6.1 > nf-core-mhcquant-1.6.1.yml diff --git a/README.md b/README.md index 19516a74..3922af24 100644 --- a/README.md +++ b/README.md @@ -21,12 +21,12 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool 1. Install [`nextflow`](https://nf-co.re/usage/installation) -2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) or [`Podman`](https://podman.io/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ +2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ 3. Download the pipeline and test it on a minimal dataset with a single command: ```bash - nextflow run nf-core/mhcquant -profile test, + nextflow run nf-core/mhcquant -profile test, ``` > Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. @@ -36,7 +36,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool ```bash - nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 + nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 ``` See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available options when running the pipeline. @@ -83,7 +83,6 @@ You can cite the `nf-core` publication as follows: > Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen. > > _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x). -> ReadCube: [Full Access Link](https://rdcu.be/b1GjZ) In addition, references of tools and data used in this pipeline are as follows: diff 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command for running the pipeline is as follows: - - nextflow run nf-core/mhcquant --input '*_R{1,2}.fastq.gz' -profile docker - - Mandatory arguments: - --input [file] Path to input data (must be surrounded with quotes) - -profile [str] Configuration profile to use. Can use multiple (comma separated) - Available: conda, docker, singularity, test, awsbatch, and more - - Options: - --genome [str] Name of iGenomes reference - --single_end [bool] Specifies that the input is single-end reads - - References If not specified in the configuration file or you wish to overwrite any of the references - --fasta [file] Path to fasta reference - - Other options: - --outdir [file] The output directory where the results will be saved - --publish_dir_mode [str] Mode for publishing results in the output directory. Available: symlink, rellink, link, copy, copyNoFollow, move (Default: copy) - --email [email] Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits - --email_on_fail [email] Same as --email, except only send mail if the workflow is not successful - --max_multiqc_email_size [str] Threshold size for MultiQC report to be attached in notification email. If file generated by pipeline exceeds the threshold, it will not be attached (Default: 25MB) - -name [str] Name for the pipeline run. If not specified, Nextflow will automatically generate a random mnemonic - - AWSBatch options: - --awsqueue [str] The AWSBatch JobQueue that needs to be set when running on AWSBatch - --awsregion [str] The AWS Region for your AWS Batch job to run on - --awscli [str] Path to the AWS CLI tool - """.stripIndent() -} +log.info Headers.nf_core(workflow, params.monochrome_logs) -// Show help message +//////////////////////////////////////////////////// +/* -- PRINT HELP -- */ +////////////////////////////////////////////////////+ +def json_schema = "$projectDir/nextflow_schema.json" if (params.help) { - helpMessage() + def command = "nextflow run nf-core/mhcquant --input '*_R{1,2}.fastq.gz' -profile docker" + log.info NfcoreSchema.params_help(workflow, params, json_schema, command) exit 0 } -/* - * SET UP CONFIGURATION VARIABLES - */ +//////////////////////////////////////////////////// +/* -- VALIDATE PARAMETERS -- */ +////////////////////////////////////////////////////+ +if (params.validate_params) { + NfcoreSchema.validateParameters(params, json_schema, log) +} + +//////////////////////////////////////////////////// +/* -- Collect configuration parameters -- */ +//////////////////////////////////////////////////// // Check if genome exists in the config file if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - exit 1, "The provided genome '${params.genome}' is not available in the iGenomes file. Currently the available genomes are ${params.genomes.keySet().join(", ")}" + exit 1, "The provided genome '${params.genome}' is not available in the iGenomes file. Currently the available genomes are ${params.genomes.keySet().join(', ')}" } // TODO nf-core: Add any reference files that are needed @@ -73,22 +48,15 @@ if (params.genomes && params.genome && !params.genomes.containsKey(params.genome params.fasta = params.genome ? params.genomes[ params.genome ].fasta ?: false : false if (params.fasta) { ch_fasta = file(params.fasta, checkIfExists: true) } -// Has the run name been specified by the user? -// this has the bonus effect of catching both -name and --name -custom_runName = params.name -if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { - custom_runName = workflow.runName -} - // Check AWS batch settings if (workflow.profile.contains('awsbatch')) { // AWSBatch sanity checking - if (!params.awsqueue || !params.awsregion) exit 1, "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" + if (!params.awsqueue || !params.awsregion) exit 1, 'Specify correct --awsqueue and --awsregion parameters on AWSBatch!' // Check outdir paths to be S3 buckets if running on AWSBatch // related: https://github.com/nextflow-io/nextflow/issues/813 - if (!params.outdir.startsWith('s3:')) exit 1, "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" + if (!params.outdir.startsWith('s3:')) exit 1, 'Outdir not on S3 - specify S3 Bucket to run on AWSBatch!' // Prevent trace files to be stored on S3 since S3 does not support rolling files. - if (params.tracedir.startsWith('s3:')) exit 1, "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." + if (params.tracedir.startsWith('s3:')) exit 1, 'Specify a local tracedir or run without trace! S3 cannot be used for tracefiles.' } // Stage config files @@ -105,13 +73,13 @@ if (params.input_paths) { Channel .from(params.input_paths) .map { row -> [ row[0], [ file(row[1][0], checkIfExists: true) ] ] } - .ifEmpty { exit 1, "params.input_paths was empty - no input files supplied" } + .ifEmpty { exit 1, 'params.input_paths was empty - no input files supplied' } .into { ch_read_files_fastqc; ch_read_files_trimming } } else { Channel .from(params.input_paths) .map { row -> [ row[0], [ file(row[1][0], checkIfExists: true), file(row[1][1], checkIfExists: true) ] ] } - .ifEmpty { exit 1, "params.input_paths was empty - no input files supplied" } + .ifEmpty { exit 1, 'params.input_paths was empty - no input files supplied' } .into { ch_read_files_fastqc; ch_read_files_trimming } } } else { @@ -121,11 +89,15 @@ if (params.input_paths) { .into { ch_read_files_fastqc; ch_read_files_trimming } } +//////////////////////////////////////////////////// +/* -- PRINT PARAMETER SUMMARY -- */ +//////////////////////////////////////////////////// +log.info NfcoreSchema.params_summary_log(workflow, params, json_schema) + // Header log info -log.info nfcoreHeader() def summary = [:] if (workflow.revision) summary['Pipeline Release'] = workflow.revision -summary['Run Name'] = custom_runName ?: workflow.runName +summary['Run Name'] = workflow.runName // TODO nf-core: Report custom parameters here summary['Input'] = params.input summary['Fasta Ref'] = params.fasta @@ -152,8 +124,6 @@ if (params.email || params.email_on_fail) { summary['E-mail on failure'] = params.email_on_fail summary['MultiQC maxsize'] = params.max_multiqc_email_size } -log.info summary.collect { k,v -> "${k.padRight(18)}: $v" }.join("\n") -log.info "-\033[2m--------------------------------------------------\033[0m-" // Check the hostnames against configured profiles checkHostname() @@ -180,13 +150,13 @@ Channel.from(summary.collect{ [it.key, it.value] }) process get_software_versions { publishDir "${params.outdir}/pipeline_info", mode: params.publish_dir_mode, saveAs: { filename -> - if (filename.indexOf(".csv") > 0) filename + if (filename.indexOf('.csv') > 0) filename else null - } + } output: file 'software_versions_mqc.yaml' into ch_software_versions_yaml - file "software_versions.csv" + file 'software_versions.csv' script: // TODO nf-core: Get all tools to print their version number here @@ -207,14 +177,14 @@ process fastqc { label 'process_medium' publishDir "${params.outdir}/fastqc", mode: params.publish_dir_mode, saveAs: { filename -> - filename.indexOf(".zip") > 0 ? "zips/$filename" : "$filename" - } + filename.indexOf('.zip') > 0 ? "zips/$filename" : "$filename" + } input: set val(name), file(reads) from ch_read_files_fastqc output: - file "*_fastqc.{zip,html}" into ch_fastqc_results + file '*_fastqc.{zip,html}' into ch_fastqc_results script: """ @@ -242,8 +212,12 @@ process multiqc { file "multiqc_plots" script: - rtitle = custom_runName ? "--title \"$custom_runName\"" : '' - rfilename = custom_runName ? "--filename " + custom_runName.replaceAll('\\W','_').replaceAll('_+','_') + "_multiqc_report" : '' + rtitle = '' + rfilename = '' + if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { + rtitle = "--title \"${workflow.runName}\"" + rfilename = "--filename " + workflow.runName.replaceAll('\\W','_').replaceAll('_+','_') + "_multiqc_report" + } custom_config_file = params.multiqc_config ? "--config $mqc_custom_config" : '' // TODO nf-core: Specify which MultiQC modules to use with -m for a faster run time """ @@ -262,7 +236,7 @@ process output_documentation { file images from ch_output_docs_images output: - file "results_description.html" + file 'results_description.html' script: """ @@ -282,7 +256,7 @@ workflow.onComplete { } def email_fields = [:] email_fields['version'] = workflow.manifest.version - email_fields['runName'] = custom_runName ?: workflow.runName + email_fields['runName'] = workflow.runName email_fields['success'] = workflow.success email_fields['dateComplete'] = workflow.complete email_fields['duration'] = workflow.duration @@ -389,28 +363,9 @@ workflow.onComplete { } - -def nfcoreHeader() { - // Log colors ANSI codes - c_black = params.monochrome_logs ? '' : "\033[0;30m"; - c_blue = params.monochrome_logs ? '' : "\033[0;34m"; - c_cyan = params.monochrome_logs ? '' : "\033[0;36m"; - c_dim = params.monochrome_logs ? '' : "\033[2m"; - c_green = params.monochrome_logs ? '' : "\033[0;32m"; - c_purple = params.monochrome_logs ? '' : "\033[0;35m"; - c_reset = params.monochrome_logs ? '' : "\033[0m"; - c_white = params.monochrome_logs ? '' : "\033[0;37m"; - c_yellow = params.monochrome_logs ? '' : "\033[0;33m"; - - return """ -${c_dim}--------------------------------------------------${c_reset}- - ${c_green},--.${c_black}/${c_green},-.${c_reset} - ${c_blue} ___ __ __ __ ___ ${c_green}/,-._.--~\'${c_reset} - ${c_blue} |\\ | |__ __ / ` / \\ |__) |__ ${c_yellow}} {${c_reset} - ${c_blue} | \\| | \\__, \\__/ | \\ |___ ${c_green}\\`-._,-`-,${c_reset} - ${c_green}`._,._,\'${c_reset} - ${c_purple} nf-core/mhcquant v${workflow.manifest.version}${c_reset} - -${c_dim}--------------------------------------------------${c_reset}- - """.stripIndent() +workflow.onError { + // Print unexpected parameters - easiest is to just rerun validation + NfcoreSchema.validateParameters(params, json_schema, log) } def checkHostname() { @@ -419,15 +374,15 @@ def checkHostname() { def c_red = params.monochrome_logs ? '' : "\033[1;91m" def c_yellow_bold = params.monochrome_logs ? '' : "\033[1;93m" if (params.hostnames) { - def hostname = "hostname".execute().text.trim() + def hostname = 'hostname'.execute().text.trim() params.hostnames.each { prof, hnames -> hnames.each { hname -> if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.error "====================================================\n" + + log.error '====================================================\n' + " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + - "============================================================" + '============================================================' } } } diff --git a/nextflow.config b/nextflow.config index a342b63e..145d6ad5 100644 --- a/nextflow.config +++ b/nextflow.config @@ -11,13 +11,13 @@ params { // Workflow flags // TODO nf-core: Specify your pipeline's command line flags genome = false - input = "data/*{1,2}.fastq.gz" + input = null + input_paths = null single_end = false outdir = './results' publish_dir_mode = 'copy' // Boilerplate options - name = false multiqc_config = false email = false email_on_fail = false @@ -34,6 +34,9 @@ params { config_profile_description = false config_profile_contact = false config_profile_url = false + validate_params = true + show_hidden_params = false + schema_ignore_params = 'genomes,input_paths' // Defaults only, expecting to be overwritten max_memory = 128.GB @@ -57,10 +60,21 @@ try { } profiles { - conda { process.conda = "$projectDir/environment.yml" } + conda { + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud = false + process.conda = "$projectDir/environment.yml" + } debug { process.beforeScript = 'echo $HOSTNAME' } docker { docker.enabled = true + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false // Avoid this error: // WARNING: Your kernel does not support swap limit capabilities or the cgroup is not mounted. Memory limited without swap. // Testing this in nf-core after discussion here https://github.com/nf-core/tools/pull/351 @@ -68,11 +82,33 @@ profiles { docker.runOptions = '-u \$(id -u):\$(id -g)' } singularity { + docker.enabled = false singularity.enabled = true + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false singularity.autoMounts = true } podman { + singularity.enabled = false + docker.enabled = false podman.enabled = true + shifter.enabled = false + charliecloud = false + } + shifter { + singularity.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = true + charliecloud.enabled = false + } + charliecloud { + singularity.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = true } test { includeConfig 'conf/test.config' } test_full { includeConfig 'conf/test_full.config' } @@ -117,7 +153,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '1.6.0' + version = '1.6.1' } // Function to ensure that resource requirements don't go beyond diff --git a/nextflow_schema.json b/nextflow_schema.json index 3ba8c1d0..e2488784 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -104,12 +104,12 @@ "move" ] }, - "name": { - "type": "string", - "description": "Workflow name.", - "fa_icon": "fas fa-fingerprint", - "hidden": true, - "help_text": "A custom name for the pipeline run. Unlike the core nextflow `-name` option with one hyphen this parameter can be reused multiple times, for example if using `-resume`. Passed through to steps such as MultiQC and used for things like report filenames and titles." + "validate_params": { + "type": "boolean", + "description": "Boolean whether to validate parameters against the schema at runtime", + "default": true, + "fa_icon": "fas fa-check-square", + "hidden": true }, "email_on_fail": { "type": "string", @@ -153,6 +153,13 @@ "default": "${params.outdir}/pipeline_info", "fa_icon": "fas fa-cogs", "hidden": true + }, + "show_hidden_params": { + "type": "boolean", + "fa_icon": "far fa-eye-slash", + "description": "Show all params when using `--help`", + "hidden": true, + "help_text": "By default, parameters set as _hidden_ in the schema are not shown on the command line when a user runs with `--help`. Specifying this option will tell the pipeline to show all parameters." } } }, @@ -176,6 +183,7 @@ "description": "Maximum amount of memory that can be requested for any single job.", "default": "128.GB", "fa_icon": "fas fa-memory", + "pattern": "^[\\d\\.]+\\s*.(K|M|G|T)?B$", "hidden": true, "help_text": "Use to set an upper-limit for the memory requirement for each process. Should be a string in the format integer-unit e.g. `--max_memory '8.GB'`" }, @@ -184,6 +192,7 @@ "description": "Maximum amount of time that can be requested for any single job.", "default": "240.h", "fa_icon": "far fa-clock", + "pattern": "^[\\d\\.]+\\.*(s|m|h|d)$", "hidden": true, "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" } @@ -218,6 +227,12 @@ "hidden": true, "fa_icon": "fas fa-users-cog" }, + "config_profile_name": { + "type": "string", + "description": "Institutional config name.", + "hidden": true, + "fa_icon": "fas fa-users-cog" + }, "config_profile_description": { "type": "string", "description": "Institutional config description.", diff --git a/{{cookiecutter.name_noslash}}/.gitattributes b/{{cookiecutter.name_noslash}}/.gitattributes new file mode 100644 index 00000000..7fe55006 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.gitattributes @@ -0,0 +1 @@ +*.config linguist-language=nextflow diff --git a/{{cookiecutter.name_noslash}}/.github/.dockstore.yml b/{{cookiecutter.name_noslash}}/.github/.dockstore.yml new file mode 100644 index 00000000..030138a0 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/.dockstore.yml @@ -0,0 +1,5 @@ +# Dockstore config version, not pipeline version +version: 1.2 +workflows: + - subclass: nfl + primaryDescriptorPath: /nextflow.config diff --git a/{{cookiecutter.name_noslash}}/.github/CONTRIBUTING.md b/{{cookiecutter.name_noslash}}/.github/CONTRIBUTING.md new file mode 100644 index 00000000..8bedc399 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/CONTRIBUTING.md @@ -0,0 +1,128 @@ +# {{ cookiecutter.name }}: Contributing Guidelines + +Hi there! +Many thanks for taking an interest in improving {{ cookiecutter.name }}. + +We try to manage the required tasks for {{ cookiecutter.name }} using GitHub issues, you probably came to this page when creating one. +Please use the pre-filled template to save time. + +However, don't be put off by this template - other more general issues and suggestions are welcome! +Contributions to the code are even more welcome ;) + +> If you need help using or modifying {{ cookiecutter.name }} then the best place to ask is on the nf-core Slack [#{{ cookiecutter.short_name }}](https://nfcore.slack.com/channels/{{ cookiecutter.short_name }}) channel ([join our Slack here](https://nf-co.re/join/slack)). + +## Contribution workflow + +If you'd like to write some code for {{ cookiecutter.name }}, the standard workflow is as follows: + +1. Check that there isn't already an issue about your idea in the [{{ cookiecutter.name }} issues](https://github.com/{{ cookiecutter.name }}/issues) to avoid duplicating work + * If there isn't one already, please create one so that others know you're working on this +2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [{{ cookiecutter.name }} repository](https://github.com/{{ cookiecutter.name }}) to your GitHub account +3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) +4. Use `nf-core schema build .` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). +5. Submit a Pull Request against the `dev` branch and wait for the code to be reviewed and merged + +If you're not used to this workflow with git, you can start with some [docs from GitHub](https://help.github.com/en/github/collaborating-with-issues-and-pull-requests) or even their [excellent `git` resources](https://try.github.io/). + +## Tests + +When you create a pull request with changes, [GitHub Actions](https://github.com/features/actions) will run automatic tests. +Typically, pull-requests are only fully reviewed when these tests are passing, though of course we can help out before then. + +There are typically two types of tests that run: + +### Lint tests + +`nf-core` has a [set of guidelines](https://nf-co.re/developers/guidelines) which all pipelines must adhere to. +To enforce these and ensure that all pipelines stay in sync, we have developed a helper tool which runs checks on the pipeline code. This is in the [nf-core/tools repository](https://github.com/nf-core/tools) and once installed can be run locally with the `nf-core lint ` command. + +If any failures or warnings are encountered, please follow the listed URL for more documentation. + +### Pipeline tests + +Each `nf-core` pipeline should be set up with a minimal set of test-data. +`GitHub Actions` then runs the pipeline on this data to ensure that it exits successfully. +If there are any failures then the automated tests fail. +These tests are run both with the latest available version of `Nextflow` and also the minimum required version that is stated in the pipeline code. + +## Patch + +:warning: Only in the unlikely and regretful event of a release happening with a bug. + +* On your own fork, make a new branch `patch` based on `upstream/master`. +* Fix the bug, and bump version (X.Y.Z+1). +* A PR should be made on `master` from patch to directly this particular bug. + +## Getting help + +For further information/help, please consult the [{{ cookiecutter.name }} documentation](https://nf-co.re/{{ cookiecutter.short_name }}/usage) and don't hesitate to get in touch on the nf-core Slack [#{{ cookiecutter.short_name }}](https://nfcore.slack.com/channels/{{ cookiecutter.short_name }}) channel ([join our Slack here](https://nf-co.re/join/slack)). + +## Pipeline contribution conventions + +To make the {{ cookiecutter.name }} code and processing logic more understandable for new contributors and to ensure quality, we semi-standardise the way the code and other contributions are written. + +### Adding a new step + +If you wish to contribute a new step, please use the following coding standards: + +1. Define the corresponding input channel into your new process from the expected previous process channel +2. Write the process block (see below). +3. Define the output channel if needed (see below). +4. Add any new flags/options to `nextflow.config` with a default (see below). +5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build .`) +6. Add any new flags/options to the help message (for integer/text parameters, print to help the corresponding `nextflow.config` parameter). +7. Add sanity checks for all relevant parameters. +8. Add any new software to the `scrape_software_versions.py` script in `bin/` and the version command to the `scrape_software_versions` process in `main.nf`. +9. Do local tests that the new code works properly and as expected. +10. Add a new test command in `.github/workflow/ci.yaml`. +11. If applicable add a [MultiQC](https://https://multiqc.info/) module. +12. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, name clean up, General Statistics Table column order, and module figures are in the right order. +13. Optional: Add any descriptions of MultiQC report sections and output files to `docs/output.md`. + +### Default values + +Parameters should be initialised / defined with default values in `nextflow.config` under the `params` scope. + +Once there, use `nf-core schema build .` to add to `nextflow_schema.json`. + +### Default processes resource requirements + +Sensible defaults for process resource requirements (CPUs / memory / time) for a process should be defined in `conf/base.config`. These should generally be specified generic with `withLabel:` selectors so they can be shared across multiple processes/steps of the pipeline. A nf-core standard set of labels that should be followed where possible can be seen in the [nf-core pipeline template](https://github.com/nf-core/tools/blob/master/nf_core/pipeline-template/%7B%7Bcookiecutter.name_noslash%7D%7D/conf/base.config), which has the default process as a single core-process, and then different levels of multi-core configurations for increasingly large memory requirements defined with standardised labels. + +The process resources can be passed on to the tool dynamically within the process with the `${task.cpu}` and `${task.memory}` variables in the `script:` block. + +### Naming schemes + +Please use the following naming schemes, to make it easy to understand what is going where. + +* initial process channel: `ch_output_from_` +* intermediate and terminal channels: `ch__for_` + +### Nextflow version bumping + +If you are using a new feature from core Nextflow, you may bump the minimum required version of nextflow in the pipeline with: `nf-core bump-version --nextflow . [min-nf-version]` + +### Software version reporting + +If you add a new tool to the pipeline, please ensure you add the information of the tool to the `get_software_version` process. + +Add to the script block of the process, something like the following: + +```bash + --version &> v_.txt 2>&1 || true +``` + +or + +```bash + --help | head -n 1 &> v_.txt 2>&1 || true +``` + +You then need to edit the script `bin/scrape_software_versions.py` to: + +1. Add a Python regex for your tool's `--version` output (as in stored in the `v_.txt` file), to ensure the version is reported as a `v` and the version number e.g. `v2.1.1` +2. Add a HTML entry to the `OrderedDict` for formatting in MultiQC. + +### Images and figures + +For overview images and other documents we follow the nf-core [style guidelines and examples](https://nf-co.re/developers/design_guidelines). diff --git a/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/bug_report.md b/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/bug_report.md new file mode 100644 index 00000000..64aa8d22 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/bug_report.md @@ -0,0 +1,64 @@ +--- +name: Bug report +about: Report something that is broken or incorrect +labels: bug +--- + + + +## Check Documentation + +I have checked the following places for your error: + +- [ ] [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) +- [ ] [{{ cookiecutter.name }} pipeline documentation](https://nf-co.re/{{ cookiecutter.name }}/usage) + +## Description of the bug + + + +## Steps to reproduce + +Steps to reproduce the behaviour: + +1. Command line: +2. See error: + +## Expected behaviour + + + +## Log files + +Have you provided the following extra information/files: + +- [ ] The command used to run the pipeline +- [ ] The `.nextflow.log` file + +## System + +- Hardware: +- Executor: +- OS: +- Version + +## Nextflow Installation + +- Version: + +## Container engine + +- Engine: +- version: +- Image tag: + +## Additional context + + diff --git a/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/config.yml b/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/config.yml new file mode 100644 index 00000000..c812ac10 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/config.yml @@ -0,0 +1,8 @@ +blank_issues_enabled: false +contact_links: + - name: Join nf-core + url: https://nf-co.re/join + about: Please join the nf-core community here + - name: "Slack #{{ cookiecutter.short_name }} channel" + url: https://nfcore.slack.com/channels/{{ cookiecutter.short_name }} + about: Discussion about the {{ cookiecutter.name }} pipeline diff --git a/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/feature_request.md b/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/feature_request.md new file mode 100644 index 00000000..27176dcc --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/ISSUE_TEMPLATE/feature_request.md @@ -0,0 +1,32 @@ +--- +name: Feature request +about: Suggest an idea for the nf-core website +labels: enhancement +--- + + + +## Is your feature request related to a problem? Please describe + + + + + +## Describe the solution you'd like + + + +## Describe alternatives you've considered + + + +## Additional context + + diff --git a/{{cookiecutter.name_noslash}}/.github/PULL_REQUEST_TEMPLATE.md b/{{cookiecutter.name_noslash}}/.github/PULL_REQUEST_TEMPLATE.md new file mode 100644 index 00000000..8c4b16d0 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/PULL_REQUEST_TEMPLATE.md @@ -0,0 +1,26 @@ + + +## PR checklist + +- [ ] This comment contains a description of changes (with reason). +- [ ] If you've fixed a bug or added code that should be tested, add tests! + - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/{{ cookiecutter.name }}/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the {{ cookiecutter.name }} _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. +- [ ] Make sure your code lints (`nf-core lint .`). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). +- [ ] Usage Documentation in `docs/usage.md` is updated. +- [ ] Output Documentation in `docs/output.md` is updated. +- [ ] `CHANGELOG.md` is updated. +- [ ] `README.md` is updated (including new tool citations and authors/contributors). diff --git a/{{cookiecutter.name_noslash}}/.github/markdownlint.yml b/{{cookiecutter.name_noslash}}/.github/markdownlint.yml new file mode 100644 index 00000000..8d7eb53b --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/markdownlint.yml @@ -0,0 +1,12 @@ +# Markdownlint configuration file +default: true +line-length: false +no-duplicate-header: + siblings_only: true +no-inline-html: + allowed_elements: + - img + - p + - kbd + - details + - summary diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/awsfulltest.yml b/{{cookiecutter.name_noslash}}/.github/workflows/awsfulltest.yml new file mode 100644 index 00000000..6cb029ec --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/awsfulltest.yml @@ -0,0 +1,43 @@ +name: nf-core AWS full size tests +# This workflow is triggered on published releases. +# It can be additionally triggered manually with GitHub actions workflow dispatch. +# It runs the -profile 'test_full' on AWS batch + +on: + workflow_run: + workflows: ["nf-core Docker push (release)"] + types: [completed] + workflow_dispatch: + +jobs: + run-awstest: + name: Run AWS full tests + if: github.repository == '{{ cookiecutter.name }}' + runs-on: ubuntu-latest + steps: + - name: Setup Miniconda + uses: conda-incubator/setup-miniconda@v2 + with: + auto-update-conda: true + python-version: 3.7 + - name: Install awscli + run: conda install -c conda-forge awscli + - name: Start AWS batch job + # TODO nf-core: You can customise AWS full pipeline tests as required + # Add full size test data (but still relatively small datasets for few samples) + # on the `test_full.config` test runs with only one set of parameters + # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command + {% raw %}env: + AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} + AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} + TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} + AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} + AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} + AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }}{% endraw %} + run: | + aws batch submit-job \ + --region eu-west-1 \ + --job-name nf-core-{{ cookiecutter.short_name }} \ + --job-queue $AWS_JOB_QUEUE \ + --job-definition $AWS_JOB_DEFINITION \ + --container-overrides '{"command": ["{{ cookiecutter.name }}", "-r '"${GITHUB_SHA}"' -profile test --outdir s3://'"${AWS_S3_BUCKET}"'/{{ cookiecutter.short_name }}/results-'"${GITHUB_SHA}"' -w s3://'"${AWS_S3_BUCKET}"'/{{ cookiecutter.short_name }}/work-'"${GITHUB_SHA}"' -with-tower"], "environment": [{"name": "TOWER_ACCESS_TOKEN", "value": "'"$TOWER_ACCESS_TOKEN"'"}]}' diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/awstest.yml b/{{cookiecutter.name_noslash}}/.github/workflows/awstest.yml new file mode 100644 index 00000000..911a9c88 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/awstest.yml @@ -0,0 +1,39 @@ +name: nf-core AWS test +# This workflow is triggered on push to the master branch. +# It can be additionally triggered manually with GitHub actions workflow dispatch. +# It runs the -profile 'test' on AWS batch. + +on: + workflow_dispatch: + +jobs: + run-awstest: + name: Run AWS tests + if: github.repository == '{{ cookiecutter.name }}' + runs-on: ubuntu-latest + steps: + - name: Setup Miniconda + uses: conda-incubator/setup-miniconda@v2 + with: + auto-update-conda: true + python-version: 3.7 + - name: Install awscli + run: conda install -c conda-forge awscli + - name: Start AWS batch job + # TODO nf-core: You can customise CI pipeline run tests as required + # For example: adding multiple test runs with different parameters + # Remember that you can parallelise this by using strategy.matrix + {% raw %}env: + AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} + AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} + TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} + AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} + AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} + AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }}{% endraw %} + run: | + aws batch submit-job \ + --region eu-west-1 \ + --job-name nf-core-{{ cookiecutter.short_name }} \ + --job-queue $AWS_JOB_QUEUE \ + --job-definition $AWS_JOB_DEFINITION \ + --container-overrides '{"command": ["{{ cookiecutter.name }}", "-r '"${GITHUB_SHA}"' -profile test --outdir s3://'"${AWS_S3_BUCKET}"'/{{ cookiecutter.short_name }}/results-'"${GITHUB_SHA}"' -w s3://'"${AWS_S3_BUCKET}"'/{{ cookiecutter.short_name }}/work-'"${GITHUB_SHA}"' -with-tower"], "environment": [{"name": "TOWER_ACCESS_TOKEN", "value": "'"$TOWER_ACCESS_TOKEN"'"}]}' diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/branch.yml b/{{cookiecutter.name_noslash}}/.github/workflows/branch.yml new file mode 100644 index 00000000..f89d40ba --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/branch.yml @@ -0,0 +1,37 @@ +name: nf-core branch protection +# This workflow is triggered on PRs to master branch on the repository +# It fails when someone tries to make a PR against the nf-core `master` branch instead of `dev` +on: + pull_request_target: + branches: [master] + +jobs: + test: + runs-on: ubuntu-latest + steps: + # PRs to the nf-core repo master branch are only ok if coming from the nf-core repo `dev` or any `patch` branches + - name: Check PRs + if: github.repository == '{{cookiecutter.name}}' + run: | + { [[ {% raw %}${{github.event.pull_request.head.repo.full_name}}{% endraw %} == {{cookiecutter.name}} ]] && [[ $GITHUB_HEAD_REF = "dev" ]]; } || [[ $GITHUB_HEAD_REF == "patch" ]] + +{% raw %} + # If the above check failed, post a comment on the PR explaining the failure + # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets + - name: Post PR comment + if: failure() + uses: mshick/add-pr-comment@v1 + with: + message: | + Hi @${{ github.event.pull_request.user.login }}, + + It looks like this pull-request is has been made against the ${{github.event.pull_request.head.repo.full_name}} `master` branch. + The `master` branch on nf-core repositories should always contain code from the latest release. + Because of this, PRs to `master` are only allowed if they come from the ${{github.event.pull_request.head.repo.full_name}} `dev` branch. + + You do not need to close this PR, you can change the target branch to `dev` by clicking the _"Edit"_ button at the top of this page. + + Thanks again for your contribution! + repo-token: ${{ secrets.GITHUB_TOKEN }} + allow-repeats: false +{% endraw %} diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/ci.yml b/{{cookiecutter.name_noslash}}/.github/workflows/ci.yml new file mode 100644 index 00000000..1e27cafe --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/ci.yml @@ -0,0 +1,57 @@ +name: nf-core CI +# This workflow runs the pipeline with the minimal test dataset to check that it completes without any syntax errors +on: + push: + branches: + - dev + pull_request: + release: + types: [published] + +jobs: + test: + name: Run workflow tests + # Only run on push if this is the nf-core dev branch (merged PRs) + if: {% raw %}${{{% endraw %} github.event_name != 'push' || (github.event_name == 'push' && github.repository == '{{ cookiecutter.name }}') {% raw %}}}{% endraw %} + runs-on: ubuntu-latest + env: + NXF_VER: {% raw %}${{ matrix.nxf_ver }}{% endraw %} + NXF_ANSI_LOG: false + strategy: + matrix: + # Nextflow versions: check pipeline minimum and current latest + nxf_ver: ['20.04.0', ''] + steps: + - name: Check out pipeline code + uses: actions/checkout@v2 + + - name: Check if Dockerfile or Conda environment changed + uses: technote-space/get-diff-action@v4 + with: + FILES: | + Dockerfile + environment.yml + + - name: Build new docker image + if: env.MATCHED_FILES + run: docker build --no-cache . -t {{ cookiecutter.name_docker }}:dev + + - name: Pull docker image + if: {% raw %}${{ !env.MATCHED_FILES }}{% endraw %} + run: | + docker pull {{ cookiecutter.name_docker }}:dev + docker tag {{ cookiecutter.name_docker }}:dev {{ cookiecutter.name_docker }}:dev + + - name: Install Nextflow + env: + CAPSULE_LOG: none + run: | + wget -qO- get.nextflow.io | bash + sudo mv nextflow /usr/local/bin/ + + - name: Run pipeline with test data + # TODO nf-core: You can customise CI pipeline run tests as required + # For example: adding multiple test runs with different parameters + # Remember that you can parallelise this by using strategy.matrix + run: | + nextflow run ${GITHUB_WORKSPACE} -profile test,docker diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/linting.yml b/{{cookiecutter.name_noslash}}/.github/workflows/linting.yml new file mode 100644 index 00000000..bef81e61 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/linting.yml @@ -0,0 +1,77 @@ +name: nf-core linting +# This workflow is triggered on pushes and PRs to the repository. +# It runs the `nf-core lint` and markdown lint tests to ensure that the code meets the nf-core guidelines +on: + push: + pull_request: + release: + types: [published] + +jobs: + Markdown: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + - uses: actions/setup-node@v1 + with: + node-version: '10' + - name: Install markdownlint + run: npm install -g markdownlint-cli + - name: Run Markdownlint + run: markdownlint ${GITHUB_WORKSPACE} -c ${GITHUB_WORKSPACE}/.github/markdownlint.yml + YAML: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v1 + - uses: actions/setup-node@v1 + with: + node-version: '10' + - name: Install yaml-lint + run: npm install -g yaml-lint + - name: Run yaml-lint + run: yamllint $(find ${GITHUB_WORKSPACE} -type f -name "*.yml") + nf-core: + runs-on: ubuntu-latest + steps: + + - name: Check out pipeline code + uses: actions/checkout@v2 + + - name: Install Nextflow + env: + CAPSULE_LOG: none + run: | + wget -qO- get.nextflow.io | bash + sudo mv nextflow /usr/local/bin/ + + - uses: actions/setup-python@v1 + with: + python-version: '3.6' + architecture: 'x64' + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install nf-core + + - name: Run nf-core lint + env: + GITHUB_COMMENTS_URL: ${{ github.event.pull_request.comments_url }} + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + GITHUB_PR_COMMIT: ${{ github.event.pull_request.head.sha }} + run: nf-core -l lint_log.txt lint ${GITHUB_WORKSPACE} --markdown lint_results.md + + - name: Save PR number + if: ${{ always() }} + run: echo ${{ github.event.pull_request.number }} > PR_number.txt + + - name: Upload linting log file artifact + if: ${{ always() }} + uses: actions/upload-artifact@v2 + with: + name: linting-log-file + path: | + lint_log.txt + lint_results.md + PR_number.txt + diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/linting_comment.yml b/{{cookiecutter.name_noslash}}/.github/workflows/linting_comment.yml new file mode 100644 index 00000000..90f03c6f --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/linting_comment.yml @@ -0,0 +1,29 @@ + +name: nf-core linting comment +# This workflow is triggered after the linting action is complete +# It posts an automated comment to the PR, even if the PR is coming from a fork + +on: + workflow_run: + workflows: ["nf-core linting"] + +jobs: + test: + runs-on: ubuntu-latest + steps: + - name: Download lint results + uses: dawidd6/action-download-artifact@v2 + with: + workflow: linting.yml + + - name: Get PR number + id: pr_number + run: echo "::set-output name=pr_number::$(cat linting-logs/PR_number.txt)" + + - name: Post PR comment + uses: marocchino/sticky-pull-request-comment@v2 + with: + GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} + number: ${{ steps.pr_number.outputs.pr_number }} + path: linting-logs/lint_results.md + diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/push_dockerhub_dev.yml b/{{cookiecutter.name_noslash}}/.github/workflows/push_dockerhub_dev.yml new file mode 100644 index 00000000..0303241f --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/push_dockerhub_dev.yml @@ -0,0 +1,28 @@ +name: nf-core Docker push (dev) +# This builds the docker image and pushes it to DockerHub +# Runs on nf-core repo releases and push event to 'dev' branch (PR merges) +on: + push: + branches: + - dev + +jobs: + push_dockerhub: + name: Push new Docker image to Docker Hub (dev) + runs-on: ubuntu-latest + # Only run for the nf-core repo, for releases and merged PRs + if: {% raw %}${{{% endraw %} github.repository == '{{ cookiecutter.name }}' {% raw %}}}{% endraw %} + env: + DOCKERHUB_USERNAME: {% raw %}${{ secrets.DOCKERHUB_USERNAME }}{% endraw %} + DOCKERHUB_PASS: {% raw %}${{ secrets.DOCKERHUB_PASS }}{% endraw %} + steps: + - name: Check out pipeline code + uses: actions/checkout@v2 + + - name: Build new docker image + run: docker build --no-cache . -t {{ cookiecutter.name_docker }}:dev + + - name: Push Docker image to DockerHub (dev) + run: | + echo "$DOCKERHUB_PASS" | docker login -u "$DOCKERHUB_USERNAME" --password-stdin + docker push {{ cookiecutter.name_docker }}:dev diff --git a/{{cookiecutter.name_noslash}}/.github/workflows/push_dockerhub_release.yml b/{{cookiecutter.name_noslash}}/.github/workflows/push_dockerhub_release.yml new file mode 100644 index 00000000..d5e260af --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.github/workflows/push_dockerhub_release.yml @@ -0,0 +1,29 @@ +name: nf-core Docker push (release) +# This builds the docker image and pushes it to DockerHub +# Runs on nf-core repo releases and push event to 'dev' branch (PR merges) +on: + release: + types: [published] + +jobs: + push_dockerhub: + name: Push new Docker image to Docker Hub (release) + runs-on: ubuntu-latest + # Only run for the nf-core repo, for releases and merged PRs + if: {% raw %}${{{% endraw %} github.repository == '{{ cookiecutter.name }}' {% raw %}}}{% endraw %} + env: + DOCKERHUB_USERNAME: {% raw %}${{ secrets.DOCKERHUB_USERNAME }}{% endraw %} + DOCKERHUB_PASS: {% raw %}${{ secrets.DOCKERHUB_PASS }}{% endraw %} + steps: + - name: Check out pipeline code + uses: actions/checkout@v2 + + - name: Build new docker image + run: docker build --no-cache . -t {{ cookiecutter.name_docker }}:latest + + - name: Push Docker image to DockerHub (release) + run: | + echo "$DOCKERHUB_PASS" | docker login -u "$DOCKERHUB_USERNAME" --password-stdin + docker push {{ cookiecutter.name_docker }}:latest + docker tag {{ cookiecutter.name_docker }}:latest {{ cookiecutter.name_docker }}:{% raw %}${{ github.event.release.tag_name }}{% endraw %} + docker push {{ cookiecutter.name_docker }}:{% raw %}${{ github.event.release.tag_name }}{% endraw %} diff --git a/{{cookiecutter.name_noslash}}/.gitignore b/{{cookiecutter.name_noslash}}/.gitignore new file mode 100644 index 00000000..aa4bb5b3 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/.gitignore @@ -0,0 +1,9 @@ +.nextflow* +work/ +data/ +results/ +.DS_Store +tests/ +testing/ +testing* +*.pyc diff --git a/{{cookiecutter.name_noslash}}/CHANGELOG.md b/{{cookiecutter.name_noslash}}/CHANGELOG.md new file mode 100644 index 00000000..b4010360 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/CHANGELOG.md @@ -0,0 +1,16 @@ +# {{ cookiecutter.name }}: Changelog + +The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/) +and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). + +## v{{ cookiecutter.version }} - [date] + +Initial release of {{ cookiecutter.name }}, created with the [nf-core](https://nf-co.re/) template. + +### `Added` + +### `Fixed` + +### `Dependencies` + +### `Deprecated` diff --git a/{{cookiecutter.name_noslash}}/CODE_OF_CONDUCT.md b/{{cookiecutter.name_noslash}}/CODE_OF_CONDUCT.md new file mode 100644 index 00000000..405fb1bf --- /dev/null +++ b/{{cookiecutter.name_noslash}}/CODE_OF_CONDUCT.md @@ -0,0 +1,46 @@ +# Contributor Covenant Code of Conduct + +## Our Pledge + +In the interest of fostering an open and welcoming environment, we as contributors and maintainers pledge to making participation in our project and our community a harassment-free experience for everyone, regardless of age, body size, disability, ethnicity, gender identity and expression, level of experience, nationality, personal appearance, race, religion, or sexual identity and orientation. + +## Our Standards + +Examples of behavior that contributes to creating a positive environment include: + +* Using welcoming and inclusive language +* Being respectful of differing viewpoints and experiences +* Gracefully accepting constructive criticism +* Focusing on what is best for the community +* Showing empathy towards other community members + +Examples of unacceptable behavior by participants include: + +* The use of sexualized language or imagery and unwelcome sexual attention or advances +* Trolling, insulting/derogatory comments, and personal or political attacks +* Public or private harassment +* Publishing others' private information, such as a physical or electronic address, without explicit permission +* Other conduct which could reasonably be considered inappropriate in a professional setting + +## Our Responsibilities + +Project maintainers are responsible for clarifying the standards of acceptable behavior and are expected to take appropriate and fair corrective action in response to any instances of unacceptable behavior. + +Project maintainers have the right and responsibility to remove, edit, or reject comments, commits, code, wiki edits, issues, and other contributions that are not aligned to this Code of Conduct, or to ban temporarily or permanently any contributor for other behaviors that they deem inappropriate, threatening, offensive, or harmful. + +## Scope + +This Code of Conduct applies both within project spaces and in public spaces when an individual is representing the project or its community. Examples of representing a project or community include using an official project e-mail address, posting via an official social media account, or acting as an appointed representative at an online or offline event. Representation of a project may be further defined and clarified by project maintainers. + +## Enforcement + +Instances of abusive, harassing, or otherwise unacceptable behavior may be reported by contacting the project team on [Slack](https://nf-co.re/join/slack). The project team will review and investigate all complaints, and will respond in a way that it deems appropriate to the circumstances. The project team is obligated to maintain confidentiality with regard to the reporter of an incident. Further details of specific enforcement policies may be posted separately. + +Project maintainers who do not follow or enforce the Code of Conduct in good faith may face temporary or permanent repercussions as determined by other members of the project's leadership. + +## Attribution + +This Code of Conduct is adapted from the [Contributor Covenant][homepage], version 1.4, available at [https://www.contributor-covenant.org/version/1/4/code-of-conduct/][version] + +[homepage]: https://contributor-covenant.org +[version]: https://www.contributor-covenant.org/version/1/4/code-of-conduct/ diff --git a/{{cookiecutter.name_noslash}}/Dockerfile b/{{cookiecutter.name_noslash}}/Dockerfile new file mode 100644 index 00000000..bd07987b --- /dev/null +++ b/{{cookiecutter.name_noslash}}/Dockerfile @@ -0,0 +1,17 @@ +FROM nfcore/base:{{ 'dev' if 'dev' in cookiecutter.nf_core_version else cookiecutter.nf_core_version }} +LABEL authors="{{ cookiecutter.author }}" \ + description="Docker image containing all software requirements for the {{ cookiecutter.name }} pipeline" + +# Install the conda environment +COPY environment.yml / +RUN conda env create --quiet -f /environment.yml && conda clean -a + +# Add conda installation dir to PATH (instead of doing 'conda activate') +ENV PATH /opt/conda/envs/{{ cookiecutter.name_noslash }}-{{ cookiecutter.version }}/bin:$PATH + +# Dump the details of the installed packages to a file for posterity +RUN conda env export --name {{ cookiecutter.name_noslash }}-{{ cookiecutter.version }} > {{ cookiecutter.name_noslash }}-{{ cookiecutter.version }}.yml + +# Instruct R processes to use these empty files instead of clashing with a local version +RUN touch .Rprofile +RUN touch .Renviron diff --git a/{{cookiecutter.name_noslash}}/LICENSE b/{{cookiecutter.name_noslash}}/LICENSE new file mode 100644 index 00000000..9b30bada --- /dev/null +++ b/{{cookiecutter.name_noslash}}/LICENSE @@ -0,0 +1,21 @@ +MIT License + +Copyright (c) {{ cookiecutter.author }} + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. diff --git a/{{cookiecutter.name_noslash}}/README.md b/{{cookiecutter.name_noslash}}/README.md new file mode 100644 index 00000000..8f3b5b3c --- /dev/null +++ b/{{cookiecutter.name_noslash}}/README.md @@ -0,0 +1,90 @@ +# ![{{ cookiecutter.name }}](docs/images/{{ cookiecutter.name_noslash }}_logo.png) + +**{{ cookiecutter.description }}**. + +[![GitHub Actions CI Status](https://github.com/{{ cookiecutter.name }}/workflows/nf-core%20CI/badge.svg)](https://github.com/{{ cookiecutter.name }}/actions) +[![GitHub Actions Linting Status](https://github.com/{{ cookiecutter.name }}/workflows/nf-core%20linting/badge.svg)](https://github.com/{{ cookiecutter.name }}/actions) +[![Nextflow](https://img.shields.io/badge/nextflow-%E2%89%A520.04.0-brightgreen.svg)](https://www.nextflow.io/) + +[![install with bioconda](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg)](https://bioconda.github.io/) +[![Docker](https://img.shields.io/docker/automated/{{ cookiecutter.name_docker }}.svg)](https://hub.docker.com/r/{{ cookiecutter.name_docker }}) +[![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23{{ cookiecutter.short_name }}-4A154B?logo=slack)](https://nfcore.slack.com/channels/{{ cookiecutter.short_name }}) + +## Introduction + + +**{{ cookiecutter.name }}** is a bioinformatics best-practise analysis pipeline for + +The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool to run tasks across multiple compute infrastructures in a very portable manner. It comes with docker containers making installation trivial and results highly reproducible. + +## Quick Start + +1. Install [`nextflow`](https://nf-co.re/usage/installation) + +2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/) or [`Podman`](https://podman.io/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ + +3. Download the pipeline and test it on a minimal dataset with a single command: + + ```bash + nextflow run {{ cookiecutter.name }} -profile test, + ``` + + > Please check [nf-core/configs](https://github.com/nf-core/configs#documentation) to see if a custom config file to run nf-core pipelines already exists for your Institute. If so, you can simply use `-profile ` in your command. This will enable either `docker` or `singularity` and set the appropriate execution settings for your local compute environment. + +4. Start running your own analysis! + + + + ```bash + nextflow run {{ cookiecutter.name }} -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 + ``` + +See [usage docs](https://nf-co.re/{{ cookiecutter.short_name }}/usage) for all of the available options when running the pipeline. + +## Pipeline Summary + +By default, the pipeline currently performs the following: + + + +* Sequencing quality control (`FastQC`) +* Overall pipeline run summaries (`MultiQC`) + +## Documentation + +The {{ cookiecutter.name }} pipeline comes with documentation about the pipeline: [usage](https://nf-co.re/{{ cookiecutter.short_name }}/usage) and [output](https://nf-co.re/{{ cookiecutter.short_name }}/output). + + + +## Credits + +{{ cookiecutter.name }} was originally written by {{ cookiecutter.author }}. + +We thank the following people for their extensive assistance in the development +of this pipeline: + + + +## Contributions and Support + +If you would like to contribute to this pipeline, please see the [contributing guidelines](.github/CONTRIBUTING.md). + +For further information or help, don't hesitate to get in touch on the [Slack `#{{ cookiecutter.short_name }}` channel](https://nfcore.slack.com/channels/{{ cookiecutter.short_name }}) (you can join with [this invite](https://nf-co.re/join/slack)). + +## Citations + + + + +You can cite the `nf-core` publication as follows: + +> **The nf-core framework for community-curated bioinformatics pipelines.** +> +> Philip Ewels, Alexander Peltzer, Sven Fillinger, Harshil Patel, Johannes Alneberg, Andreas Wilm, Maxime Ulysse Garcia, Paolo Di Tommaso & Sven Nahnsen. +> +> _Nat Biotechnol._ 2020 Feb 13. doi: [10.1038/s41587-020-0439-x](https://dx.doi.org/10.1038/s41587-020-0439-x). +> ReadCube: [Full Access Link](https://rdcu.be/b1GjZ) + +In addition, references of tools and data used in this pipeline are as follows: + + diff --git a/{{cookiecutter.name_noslash}}/assets/email_template.html b/{{cookiecutter.name_noslash}}/assets/email_template.html new file mode 100644 index 00000000..e4cb1c78 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/assets/email_template.html @@ -0,0 +1,54 @@ + + + + + + + + + {{ cookiecutter.name }} Pipeline Report + + +

+ + + diff --git a/{{cookiecutter.name_noslash}}/assets/email_template.txt b/{{cookiecutter.name_noslash}}/assets/email_template.txt new file mode 100644 index 00000000..a2190e36 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/assets/email_template.txt @@ -0,0 +1,40 @@ +---------------------------------------------------- + ,--./,-. + ___ __ __ __ ___ /,-._.--~\\ + |\\ | |__ __ / ` / \\ |__) |__ } { + | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, + `._,._,' + {{ cookiecutter.name }} v${version} +---------------------------------------------------- + +Run Name: $runName + +<% if (success){ + out << "## {{ cookiecutter.name }} execution completed successfully! ##" +} else { + out << """#################################################### +## {{ cookiecutter.name }} execution completed unsuccessfully! ## +#################################################### +The exit status of the task that caused the workflow execution to fail was: $exitStatus. +The full error message was: + +${errorReport} +""" +} %> + + +The workflow was completed at $dateComplete (duration: $duration) + +The command used to launch the workflow was as follows: + + $commandLine + + + +Pipeline Configuration: +----------------------- +<% out << summary.collect{ k,v -> " - $k: $v" }.join("\n") %> + +-- +{{ cookiecutter.name }} +https://github.com/{{ cookiecutter.name }} diff --git a/{{cookiecutter.name_noslash}}/assets/multiqc_config.yaml b/{{cookiecutter.name_noslash}}/assets/multiqc_config.yaml new file mode 100644 index 00000000..39a510de --- /dev/null +++ b/{{cookiecutter.name_noslash}}/assets/multiqc_config.yaml @@ -0,0 +1,11 @@ +report_comment: > + This report has been generated by the {{ cookiecutter.name }} + analysis pipeline. For information about how to interpret these results, please see the + documentation. +report_section_order: + software_versions: + order: -1000 + {{ cookiecutter.name.lower().replace('/', '-') }}-summary: + order: -1001 + +export_plots: true diff --git a/{{cookiecutter.name_noslash}}/assets/sendmail_template.txt b/{{cookiecutter.name_noslash}}/assets/sendmail_template.txt new file mode 100644 index 00000000..4314c5c8 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/assets/sendmail_template.txt @@ -0,0 +1,53 @@ +To: $email +Subject: $subject +Mime-Version: 1.0 +Content-Type: multipart/related;boundary="nfcoremimeboundary" + +--nfcoremimeboundary +Content-Type: text/html; charset=utf-8 + +$email_html + +--nfcoremimeboundary +Content-Type: image/png;name="{{ cookiecutter.name_noslash }}_logo.png" +Content-Transfer-Encoding: base64 +Content-ID: +Content-Disposition: inline; filename="{{ cookiecutter.name_noslash }}_logo.png" + +<% out << new File("$projectDir/assets/{{ cookiecutter.name_noslash }}_logo.png"). + bytes. + encodeBase64(). + toString(). + tokenize( '\n' )*. + toList()*. + collate( 76 )*. + collect { it.join() }. + flatten(). + join( '\n' ) %> + +<% +if (mqcFile){ +def mqcFileObj = new File("$mqcFile") +if (mqcFileObj.length() < mqcMaxSize){ +out << """ +--nfcoremimeboundary +Content-Type: text/html; name=\"multiqc_report\" +Content-Transfer-Encoding: base64 +Content-ID: +Content-Disposition: attachment; filename=\"${mqcFileObj.getName()}\" + +${mqcFileObj. + bytes. + encodeBase64(). + toString(). + tokenize( '\n' )*. + toList()*. + collate( 76 )*. + collect { it.join() }. + flatten(). + join( '\n' )} +""" +}} +%> + +--nfcoremimeboundary-- diff --git a/{{cookiecutter.name_noslash}}/bin/markdown_to_html.py b/{{cookiecutter.name_noslash}}/bin/markdown_to_html.py new file mode 100755 index 00000000..a26d1ff5 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/bin/markdown_to_html.py @@ -0,0 +1,91 @@ +#!/usr/bin/env python +from __future__ import print_function +import argparse +import markdown +import os +import sys +import io + + +def convert_markdown(in_fn): + input_md = io.open(in_fn, mode="r", encoding="utf-8").read() + html = markdown.markdown( + "[TOC]\n" + input_md, + extensions=["pymdownx.extra", "pymdownx.b64", "pymdownx.highlight", "pymdownx.emoji", "pymdownx.tilde", "toc"], + extension_configs={ + "pymdownx.b64": {"base_path": os.path.dirname(in_fn)}, + "pymdownx.highlight": {"noclasses": True}, + "toc": {"title": "Table of Contents"}, + }, + ) + return html + + +def wrap_html(contents): + header = """ + + + + + +
+ """ + footer = """ +
+ + + """ + return header + contents + footer + + +def parse_args(args=None): + parser = argparse.ArgumentParser() + parser.add_argument("mdfile", type=argparse.FileType("r"), nargs="?", help="File to convert. Defaults to stdin.") + parser.add_argument( + "-o", "--out", type=argparse.FileType("w"), default=sys.stdout, help="Output file name. Defaults to stdout." + ) + return parser.parse_args(args) + + +def main(args=None): + args = parse_args(args) + converted_md = convert_markdown(args.mdfile.name) + html = wrap_html(converted_md) + args.out.write(html) + + +if __name__ == "__main__": + sys.exit(main()) diff --git a/{{cookiecutter.name_noslash}}/bin/scrape_software_versions.py b/{{cookiecutter.name_noslash}}/bin/scrape_software_versions.py new file mode 100755 index 00000000..a6d687ce --- /dev/null +++ b/{{cookiecutter.name_noslash}}/bin/scrape_software_versions.py @@ -0,0 +1,54 @@ +#!/usr/bin/env python +from __future__ import print_function +from collections import OrderedDict +import re + +# TODO nf-core: Add additional regexes for new tools in process get_software_versions +regexes = { + "{{ cookiecutter.name }}": ["v_pipeline.txt", r"(\S+)"], + "Nextflow": ["v_nextflow.txt", r"(\S+)"], + "FastQC": ["v_fastqc.txt", r"FastQC v(\S+)"], + "MultiQC": ["v_multiqc.txt", r"multiqc, version (\S+)"], +} +results = OrderedDict() +results["{{ cookiecutter.name }}"] = 'N/A' +results["Nextflow"] = 'N/A' +results["FastQC"] = 'N/A' +results["MultiQC"] = 'N/A' + +# Search each file using its regex +for k, v in regexes.items(): + try: + with open(v[0]) as x: + versions = x.read() + match = re.search(v[1], versions) + if match: + results[k] = "v{}".format(match.group(1)) + except IOError: + results[k] = False + +# Remove software set to false in results +for k in list(results): + if not results[k]: + del results[k] + +# Dump to YAML +print( + """ +id: 'software_versions' +section_name: '{{ cookiecutter.name }} Software Versions' +section_href: 'https://github.com/{{ cookiecutter.name }}' +plot_type: 'html' +description: 'are collected at run time from the software output.' +data: | +
+""" +) +for k, v in results.items(): + print("
{}
{}
".format(k, v)) +print("
") + +# Write out regexes as csv file: +with open("software_versions.csv", "w") as f: + for k, v in results.items(): + f.write("{}\t{}\n".format(k, v)) diff --git a/{{cookiecutter.name_noslash}}/conf/base.config b/{{cookiecutter.name_noslash}}/conf/base.config new file mode 100644 index 00000000..2a2322c9 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/conf/base.config @@ -0,0 +1,51 @@ +/* + * ------------------------------------------------- + * {{ cookiecutter.name }} Nextflow base config file + * ------------------------------------------------- + * A 'blank slate' config file, appropriate for general + * use on most high performace compute environments. + * Assumes that all software is installed and available + * on the PATH. Runs in `local` mode - all jobs will be + * run on the logged in environment. + */ + +process { + + // TODO nf-core: Check the defaults for all processes + cpus = { check_max( 1 * task.attempt, 'cpus' ) } + memory = { check_max( 7.GB * task.attempt, 'memory' ) } + time = { check_max( 4.h * task.attempt, 'time' ) } + + errorStrategy = { task.exitStatus in [143,137,104,134,139] ? 'retry' : 'finish' } + maxRetries = 1 + maxErrors = '-1' + + // Process-specific resource requirements + // NOTE - Only one of the labels below are used in the fastqc process in the main script. + // If possible, it would be nice to keep the same label naming convention when + // adding in your processes. + // TODO nf-core: Customise requirements for specific processes. + // See https://www.nextflow.io/docs/latest/config.html#config-process-selectors + withLabel:process_low { + cpus = { check_max( 2 * task.attempt, 'cpus' ) } + memory = { check_max( 14.GB * task.attempt, 'memory' ) } + time = { check_max( 6.h * task.attempt, 'time' ) } + } + withLabel:process_medium { + cpus = { check_max( 6 * task.attempt, 'cpus' ) } + memory = { check_max( 42.GB * task.attempt, 'memory' ) } + time = { check_max( 8.h * task.attempt, 'time' ) } + } + withLabel:process_high { + cpus = { check_max( 12 * task.attempt, 'cpus' ) } + memory = { check_max( 84.GB * task.attempt, 'memory' ) } + time = { check_max( 10.h * task.attempt, 'time' ) } + } + withLabel:process_long { + time = { check_max( 20.h * task.attempt, 'time' ) } + } + withName:get_software_versions { + cache = false + } + +} diff --git a/{{cookiecutter.name_noslash}}/conf/igenomes.config b/{{cookiecutter.name_noslash}}/conf/igenomes.config new file mode 100644 index 00000000..31b7ee61 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/conf/igenomes.config @@ -0,0 +1,421 @@ +/* + * ------------------------------------------------- + * Nextflow config file for iGenomes paths + * ------------------------------------------------- + * Defines reference genomes, using iGenome paths + * Can be used by any config that customises the base + * path using $params.igenomes_base / --igenomes_base + */ + +params { + // illumina iGenomes reference file paths + genomes { + 'GRCh37' { + fasta = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Homo_sapiens/Ensembl/GRCh37/Annotation/README.txt" + mito_name = "MT" + macs_gsize = "2.7e9" + blacklist = "${projectDir}/assets/blacklists/GRCh37-blacklist.bed" + } + 'GRCh38' { + fasta = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Homo_sapiens/NCBI/GRCh38/Annotation/Genes/genes.bed" + mito_name = "chrM" + macs_gsize = "2.7e9" + blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" + } + 'GRCm38' { + fasta = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Mus_musculus/Ensembl/GRCm38/Annotation/README.txt" + mito_name = "MT" + macs_gsize = "1.87e9" + blacklist = "${projectDir}/assets/blacklists/GRCm38-blacklist.bed" + } + 'TAIR10' { + fasta = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Arabidopsis_thaliana/Ensembl/TAIR10/Annotation/README.txt" + mito_name = "Mt" + } + 'EB2' { + fasta = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Bacillus_subtilis_168/Ensembl/EB2/Annotation/README.txt" + } + 'UMD3.1' { + fasta = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Bos_taurus/Ensembl/UMD3.1/Annotation/README.txt" + mito_name = "MT" + } + 'WBcel235' { + fasta = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/Ensembl/WBcel235/Annotation/Genes/genes.bed" + mito_name = "MtDNA" + macs_gsize = "9e7" + } + 'CanFam3.1' { + fasta = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Canis_familiaris/Ensembl/CanFam3.1/Annotation/README.txt" + mito_name = "MT" + } + 'GRCz10' { + fasta = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Danio_rerio/Ensembl/GRCz10/Annotation/Genes/genes.bed" + mito_name = "MT" + } + 'BDGP6' { + fasta = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Drosophila_melanogaster/Ensembl/BDGP6/Annotation/Genes/genes.bed" + mito_name = "M" + macs_gsize = "1.2e8" + } + 'EquCab2' { + fasta = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Equus_caballus/Ensembl/EquCab2/Annotation/README.txt" + mito_name = "MT" + } + 'EB1' { + fasta = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Escherichia_coli_K_12_DH10B/Ensembl/EB1/Annotation/README.txt" + } + 'Galgal4' { + fasta = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Gallus_gallus/Ensembl/Galgal4/Annotation/Genes/genes.bed" + mito_name = "MT" + } + 'Gm01' { + fasta = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Glycine_max/Ensembl/Gm01/Annotation/README.txt" + } + 'Mmul_1' { + fasta = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Macaca_mulatta/Ensembl/Mmul_1/Annotation/README.txt" + mito_name = "MT" + } + 'IRGSP-1.0' { + fasta = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Oryza_sativa_japonica/Ensembl/IRGSP-1.0/Annotation/Genes/genes.bed" + mito_name = "Mt" + } + 'CHIMP2.1.4' { + fasta = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Pan_troglodytes/Ensembl/CHIMP2.1.4/Annotation/README.txt" + mito_name = "MT" + } + 'Rnor_6.0' { + fasta = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Rattus_norvegicus/Ensembl/Rnor_6.0/Annotation/Genes/genes.bed" + mito_name = "MT" + } + 'R64-1-1' { + fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Saccharomyces_cerevisiae/Ensembl/R64-1-1/Annotation/Genes/genes.bed" + mito_name = "MT" + macs_gsize = "1.2e7" + } + 'EF2' { + fasta = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Schizosaccharomyces_pombe/Ensembl/EF2/Annotation/README.txt" + mito_name = "MT" + macs_gsize = "1.21e7" + } + 'Sbi1' { + fasta = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Sorghum_bicolor/Ensembl/Sbi1/Annotation/README.txt" + } + 'Sscrofa10.2' { + fasta = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Sus_scrofa/Ensembl/Sscrofa10.2/Annotation/README.txt" + mito_name = "MT" + } + 'AGPv3' { + fasta = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Zea_mays/Ensembl/AGPv3/Annotation/Genes/genes.bed" + mito_name = "Mt" + } + 'hg38' { + fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg38/Annotation/Genes/genes.bed" + mito_name = "chrM" + macs_gsize = "2.7e9" + blacklist = "${projectDir}/assets/blacklists/hg38-blacklist.bed" + } + 'hg19' { + fasta = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Homo_sapiens/UCSC/hg19/Annotation/README.txt" + mito_name = "chrM" + macs_gsize = "2.7e9" + blacklist = "${projectDir}/assets/blacklists/hg19-blacklist.bed" + } + 'mm10' { + fasta = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Mus_musculus/UCSC/mm10/Annotation/README.txt" + mito_name = "chrM" + macs_gsize = "1.87e9" + blacklist = "${projectDir}/assets/blacklists/mm10-blacklist.bed" + } + 'bosTau8' { + fasta = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Bos_taurus/UCSC/bosTau8/Annotation/Genes/genes.bed" + mito_name = "chrM" + } + 'ce10' { + fasta = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Caenorhabditis_elegans/UCSC/ce10/Annotation/README.txt" + mito_name = "chrM" + macs_gsize = "9e7" + } + 'canFam3' { + fasta = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Canis_familiaris/UCSC/canFam3/Annotation/README.txt" + mito_name = "chrM" + } + 'danRer10' { + fasta = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Danio_rerio/UCSC/danRer10/Annotation/Genes/genes.bed" + mito_name = "chrM" + macs_gsize = "1.37e9" + } + 'dm6' { + fasta = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Drosophila_melanogaster/UCSC/dm6/Annotation/Genes/genes.bed" + mito_name = "chrM" + macs_gsize = "1.2e8" + } + 'equCab2' { + fasta = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Equus_caballus/UCSC/equCab2/Annotation/README.txt" + mito_name = "chrM" + } + 'galGal4' { + fasta = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Gallus_gallus/UCSC/galGal4/Annotation/README.txt" + mito_name = "chrM" + } + 'panTro4' { + fasta = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Pan_troglodytes/UCSC/panTro4/Annotation/README.txt" + mito_name = "chrM" + } + 'rn6' { + fasta = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Rattus_norvegicus/UCSC/rn6/Annotation/Genes/genes.bed" + mito_name = "chrM" + } + 'sacCer3' { + fasta = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Sequence/BismarkIndex/" + readme = "${params.igenomes_base}/Saccharomyces_cerevisiae/UCSC/sacCer3/Annotation/README.txt" + mito_name = "chrM" + macs_gsize = "1.2e7" + } + 'susScr3' { + fasta = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/WholeGenomeFasta/genome.fa" + bwa = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BWAIndex/genome.fa" + bowtie2 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/Bowtie2Index/" + star = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/STARIndex/" + bismark = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Sequence/BismarkIndex/" + gtf = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.gtf" + bed12 = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/Genes/genes.bed" + readme = "${params.igenomes_base}/Sus_scrofa/UCSC/susScr3/Annotation/README.txt" + mito_name = "chrM" + } + } +} diff --git a/{{cookiecutter.name_noslash}}/conf/test.config b/{{cookiecutter.name_noslash}}/conf/test.config new file mode 100644 index 00000000..7840d288 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/conf/test.config @@ -0,0 +1,26 @@ +/* + * ------------------------------------------------- + * Nextflow config file for running tests + * ------------------------------------------------- + * Defines bundled input files and everything required + * to run a fast and simple test. Use as follows: + * nextflow run {{ cookiecutter.name }} -profile test, + */ + +params { + config_profile_name = 'Test profile' + config_profile_description = 'Minimal test dataset to check pipeline function' + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = 6.GB + max_time = 48.h + + // Input data + // TODO nf-core: Specify the paths to your test data on nf-core/test-datasets + // TODO nf-core: Give any required params for the test so that command line flags are not needed + single_end = false + input_paths = [ + ['Testdata', ['https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R1.tiny.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R2.tiny.fastq.gz']], + ['SRR389222', ['https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub1.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub2.fastq.gz']] + ] +} diff --git a/{{cookiecutter.name_noslash}}/conf/test_full.config b/{{cookiecutter.name_noslash}}/conf/test_full.config new file mode 100644 index 00000000..d9abb981 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/conf/test_full.config @@ -0,0 +1,22 @@ +/* + * ------------------------------------------------- + * Nextflow config file for running full-size tests + * ------------------------------------------------- + * Defines bundled input files and everything required + * to run a full size pipeline test. Use as follows: + * nextflow run {{ cookiecutter.name }} -profile test_full, + */ + +params { + config_profile_name = 'Full test profile' + config_profile_description = 'Full test dataset to check pipeline function' + + // Input data for full size test + // TODO nf-core: Specify the paths to your full test data ( on nf-core/test-datasets or directly in repositories, e.g. SRA) + // TODO nf-core: Give any required params for the test so that command line flags are not needed + single_end = false + input_paths = [ + ['Testdata', ['https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R1.tiny.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/exoseq/testdata/Testdata_R2.tiny.fastq.gz']], + ['SRR389222', ['https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub1.fastq.gz', 'https://github.com/nf-core/test-datasets/raw/methylseq/testdata/SRR389222_sub2.fastq.gz']] + ] +} diff --git a/{{cookiecutter.name_noslash}}/docs/README.md b/{{cookiecutter.name_noslash}}/docs/README.md new file mode 100644 index 00000000..191f199d --- /dev/null +++ b/{{cookiecutter.name_noslash}}/docs/README.md @@ -0,0 +1,10 @@ +# {{ cookiecutter.name }}: Documentation + +The {{ cookiecutter.name }} documentation is split into the following pages: + +* [Usage](usage.md) + * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. +* [Output](output.md) + * An overview of the different results produced by the pipeline and how to interpret them. + +You can find a lot more documentation about installing, configuring and running nf-core pipelines on the website: [https://nf-co.re](https://nf-co.re) diff --git a/{{cookiecutter.name_noslash}}/docs/output.md b/{{cookiecutter.name_noslash}}/docs/output.md new file mode 100644 index 00000000..966fefb2 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/docs/output.md @@ -0,0 +1,63 @@ +# {{ cookiecutter.name }}: Output + +## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/{{ cookiecutter.short_name }}/output](https://nf-co.re/{{ cookiecutter.short_name }}/output) + +> _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ + +## Introduction + +This document describes the output produced by the pipeline. Most of the plots are taken from the MultiQC report, which summarises results at the end of the pipeline. + +The directories listed below will be created in the results directory after the pipeline has finished. All paths are relative to the top-level results directory. + + + +## Pipeline overview + +The pipeline is built using [Nextflow](https://www.nextflow.io/) +and processes data using the following steps: + +* [FastQC](#fastqc) - Read quality control +* [MultiQC](#multiqc) - Aggregate report describing results from the whole pipeline +* [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution + +## FastQC + +[FastQC](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/) gives general quality metrics about your sequenced reads. It provides information about the quality score distribution across your reads, per base sequence content (%A/T/G/C), adapter contamination and overrepresented sequences. + +For further reading and documentation see the [FastQC help pages](http://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/). + +**Output files:** + +* `fastqc/` + * `*_fastqc.html`: FastQC report containing quality metrics for your untrimmed raw fastq files. +* `fastqc/zips/` + * `*_fastqc.zip`: Zip archive containing the FastQC report, tab-delimited data file and plot images. + +> **NB:** The FastQC plots displayed in the MultiQC report shows _untrimmed_ reads. They may contain adapter sequence and potentially regions with low quality. + +## MultiQC + +[MultiQC](http://multiqc.info) is a visualization tool that generates a single HTML report summarizing all samples in your project. Most of the pipeline QC results are visualised in the report and further statistics are available in the report data directory. + +The pipeline has special steps which also allow the software versions to be reported in the MultiQC output for future traceability. + +For more information about how to use MultiQC reports, see [https://multiqc.info](https://multiqc.info). + +**Output files:** + +* `multiqc/` + * `multiqc_report.html`: a standalone HTML file that can be viewed in your web browser. + * `multiqc_data/`: directory containing parsed statistics from the different tools used in the pipeline. + * `multiqc_plots/`: directory containing static images from the report in various formats. + +## Pipeline information + +[Nextflow](https://www.nextflow.io/docs/latest/tracing.html) provides excellent functionality for generating various reports relevant to the running and execution of the pipeline. This will allow you to troubleshoot errors with the running of the pipeline, and also provide you with other information such as launch commands, run times and resource usage. + +**Output files:** + +* `pipeline_info/` + * Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. + * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.csv`. + * Documentation for interpretation of results in HTML format: `results_description.html`. diff --git a/{{cookiecutter.name_noslash}}/docs/usage.md b/{{cookiecutter.name_noslash}}/docs/usage.md new file mode 100644 index 00000000..737d9ea2 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/docs/usage.md @@ -0,0 +1,128 @@ +# {{ cookiecutter.name }}: Usage + +## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/{{ cookiecutter.short_name }}/usage](https://nf-co.re/{{ cookiecutter.short_name }}/usage) + +> _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ + +## Introduction + + + +## Running the pipeline + +The typical command for running the pipeline is as follows: + +```bash +nextflow run {{ cookiecutter.name }} --input '*_R{1,2}.fastq.gz' -profile docker +``` + +This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. + +Note that the pipeline will create the following files in your working directory: + +```bash +work # Directory containing the nextflow working files +results # Finished results (configurable, see below) +.nextflow_log # Log file from Nextflow +# Other nextflow hidden files, eg. history of pipeline runs and old logs. +``` + +### Updating the pipeline + +When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: + +```bash +nextflow pull {{ cookiecutter.name }} +``` + +### Reproducibility + +It's a good idea to specify a pipeline version when running the pipeline on your data. This ensures that a specific version of the pipeline code and software are used when you run your pipeline. If you keep using the same tag, you'll be running the same version of the pipeline, even if there have been changes to the code since. + +First, go to the [{{ cookiecutter.name }} releases page](https://github.com/{{ cookiecutter.name }}/releases) and find the latest version number - numeric only (eg. `1.3.1`). Then specify this when running the pipeline with `-r` (one hyphen) - eg. `-r 1.3.1`. + +This version number will be logged in reports when you run the pipeline, so that you'll know what you used when you look back in the future. + +## Core Nextflow arguments + +> **NB:** These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen). + +### `-profile` + +Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. + +Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Conda) - see below. + +> We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. + +The pipeline also dynamically loads configurations from [https://github.com/nf-core/configs](https://github.com/nf-core/configs) when it runs, making multiple config profiles for various institutional clusters available at run time. For more information and to see if your system is available in these configs please see the [nf-core/configs documentation](https://github.com/nf-core/configs#documentation). + +Note that multiple profiles can be loaded, for example: `-profile test,docker` - the order of arguments is important! +They are loaded in sequence, so later profiles can overwrite earlier profiles. + +If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended. + +* `docker` + * A generic configuration profile to be used with [Docker](https://docker.com/) + * Pulls software from Docker Hub: [`{{ cookiecutter.name_docker }}`](https://hub.docker.com/r/{{ cookiecutter.name_docker }}/) +* `singularity` + * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) + * Pulls software from Docker Hub: [`{{ cookiecutter.name_docker }}`](https://hub.docker.com/r/{{ cookiecutter.name_docker }}/) +* `podman` + * A generic configuration profile to be used with [Podman](https://podman.io/) + * Pulls software from Docker Hub: [`{{ cookiecutter.name_docker }}`](https://hub.docker.com/r/{{ cookiecutter.name_docker }}/) +* `conda` + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity or Podman. + * A generic configuration profile to be used with [Conda](https://conda.io/docs/) + * Pulls most software from [Bioconda](https://bioconda.github.io/) +* `test` + * A profile with a complete configuration for automated testing + * Includes links to test data so needs no other parameters + +### `-resume` + +Specify this when restarting a pipeline. Nextflow will used cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. + +You can also supply a run name to resume a specific run: `-resume [run-name]`. Use the `nextflow log` command to show previous run names. + +### `-c` + +Specify the path to a specific config file (this is a core Nextflow command). See the [nf-core website documentation](https://nf-co.re/usage/configuration) for more information. + +#### Custom resource requests + +Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with an error code of `143` (exceeded requested resources) it will automatically resubmit with higher requests (2 x original, then 3 x original). If it still fails after three times then the pipeline is stopped. + +Whilst these default requirements will hopefully work for most people with most data, you may find that you want to customise the compute resources that the pipeline requests. You can do this by creating a custom config file. For example, to give the workflow process `star` 32GB of memory, you could use the following config: + +```nextflow +process { + withName: star { + memory = 32.GB + } +} +``` + +See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. + +If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. + +If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). + +### Running in the background + +Nextflow handles job submissions and supervises the running jobs. The Nextflow process must run until the pipeline is finished. + +The Nextflow `-bg` flag launches Nextflow in the background, detached from your terminal so that the workflow does not stop if you log out of your session. The logs are saved to a file. + +Alternatively, you can use `screen` / `tmux` or similar tool to create a detached session which you can log back into at a later time. +Some HPC setups also allow you to run nextflow within a cluster job submitted your job scheduler (from where it submits more jobs). + +#### Nextflow memory requirements + +In some cases, the Nextflow Java virtual machines can start to request a large amount of memory. +We recommend adding the following line to your environment to limit this (typically in `~/.bashrc` or `~./bash_profile`): + +```bash +NXF_OPTS='-Xms1g -Xmx4g' +``` diff --git a/{{cookiecutter.name_noslash}}/environment.yml b/{{cookiecutter.name_noslash}}/environment.yml new file mode 100644 index 00000000..8950af95 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/environment.yml @@ -0,0 +1,15 @@ +# You can use this file to create a conda environment for this pipeline: +# conda env create -f environment.yml +name: {{ cookiecutter.name_noslash }}-{{ cookiecutter.version }} +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - conda-forge::python=3.7.3 + - conda-forge::markdown=3.1.1 + - conda-forge::pymdown-extensions=6.0 + - conda-forge::pygments=2.5.2 + # TODO nf-core: Add required software dependencies here + - bioconda::fastqc=0.11.8 + - bioconda::multiqc=1.7 diff --git a/{{cookiecutter.name_noslash}}/main.nf b/{{cookiecutter.name_noslash}}/main.nf new file mode 100644 index 00000000..e8f861f0 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/main.nf @@ -0,0 +1,435 @@ +#!/usr/bin/env nextflow +/* +======================================================================================== + {{ cookiecutter.name }} +======================================================================================== + {{ cookiecutter.name }} Analysis Pipeline. + #### Homepage / Documentation + https://github.com/{{ cookiecutter.name }} +---------------------------------------------------------------------------------------- +*/ + +def helpMessage() { + // TODO nf-core: Add to this help message with new command line parameters + log.info nfcoreHeader() + log.info""" + + Usage: + + The typical command for running the pipeline is as follows: + + nextflow run {{ cookiecutter.name }} --input '*_R{1,2}.fastq.gz' -profile docker + + Mandatory arguments: + --input [file] Path to input data (must be surrounded with quotes) + -profile [str] Configuration profile to use. Can use multiple (comma separated) + Available: conda, docker, singularity, test, awsbatch, and more + + Options: + --genome [str] Name of iGenomes reference + --single_end [bool] Specifies that the input is single-end reads + + References If not specified in the configuration file or you wish to overwrite any of the references + --fasta [file] Path to fasta reference + + Other options: + --outdir [file] The output directory where the results will be saved + --publish_dir_mode [str] Mode for publishing results in the output directory. Available: symlink, rellink, link, copy, copyNoFollow, move (Default: copy) + --email [email] Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits + --email_on_fail [email] Same as --email, except only send mail if the workflow is not successful + --max_multiqc_email_size [str] Threshold size for MultiQC report to be attached in notification email. If file generated by pipeline exceeds the threshold, it will not be attached (Default: 25MB) + -name [str] Name for the pipeline run. If not specified, Nextflow will automatically generate a random mnemonic + + AWSBatch options: + --awsqueue [str] The AWSBatch JobQueue that needs to be set when running on AWSBatch + --awsregion [str] The AWS Region for your AWS Batch job to run on + --awscli [str] Path to the AWS CLI tool + """.stripIndent() +} + +// Show help message +if (params.help) { + helpMessage() + exit 0 +} + +/* + * SET UP CONFIGURATION VARIABLES + */ + +// Check if genome exists in the config file +if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { + exit 1, "The provided genome '${params.genome}' is not available in the iGenomes file. Currently the available genomes are ${params.genomes.keySet().join(", ")}" +} + +// TODO nf-core: Add any reference files that are needed +// Configurable reference genomes +// +// NOTE - THIS IS NOT USED IN THIS PIPELINE, EXAMPLE ONLY +// If you want to use the channel below in a process, define the following: +// input: +// file fasta from ch_fasta +// +params.fasta = params.genome ? params.genomes[ params.genome ].fasta ?: false : false +if (params.fasta) { ch_fasta = file(params.fasta, checkIfExists: true) } + +// Has the run name been specified by the user? +// this has the bonus effect of catching both -name and --name +custom_runName = params.name +if (!(workflow.runName ==~ /[a-z]+_[a-z]+/)) { + custom_runName = workflow.runName +} + +// Check AWS batch settings +if (workflow.profile.contains('awsbatch')) { + // AWSBatch sanity checking + if (!params.awsqueue || !params.awsregion) exit 1, "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" + // Check outdir paths to be S3 buckets if running on AWSBatch + // related: https://github.com/nextflow-io/nextflow/issues/813 + if (!params.outdir.startsWith('s3:')) exit 1, "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" + // Prevent trace files to be stored on S3 since S3 does not support rolling files. + if (params.tracedir.startsWith('s3:')) exit 1, "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." +} + +// Stage config files +ch_multiqc_config = file("$projectDir/assets/multiqc_config.yaml", checkIfExists: true) +ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() +ch_output_docs = file("$projectDir/docs/output.md", checkIfExists: true) +ch_output_docs_images = file("$projectDir/docs/images/", checkIfExists: true) + +/* + * Create a channel for input read files + */ +if (params.input_paths) { + if (params.single_end) { + Channel + .from(params.input_paths) + .map { row -> [ row[0], [ file(row[1][0], checkIfExists: true) ] ] } + .ifEmpty { exit 1, "params.input_paths was empty - no input files supplied" } + .into { ch_read_files_fastqc; ch_read_files_trimming } + } else { + Channel + .from(params.input_paths) + .map { row -> [ row[0], [ file(row[1][0], checkIfExists: true), file(row[1][1], checkIfExists: true) ] ] } + .ifEmpty { exit 1, "params.input_paths was empty - no input files supplied" } + .into { ch_read_files_fastqc; ch_read_files_trimming } + } +} else { + Channel + .fromFilePairs(params.input, size: params.single_end ? 1 : 2) + .ifEmpty { exit 1, "Cannot find any reads matching: ${params.input}\nNB: Path needs to be enclosed in quotes!\nIf this is single-end data, please specify --single_end on the command line." } + .into { ch_read_files_fastqc; ch_read_files_trimming } +} + +// Header log info +log.info nfcoreHeader() +def summary = [:] +if (workflow.revision) summary['Pipeline Release'] = workflow.revision +summary['Run Name'] = custom_runName ?: workflow.runName +// TODO nf-core: Report custom parameters here +summary['Input'] = params.input +summary['Fasta Ref'] = params.fasta +summary['Data Type'] = params.single_end ? 'Single-End' : 'Paired-End' +summary['Max Resources'] = "$params.max_memory memory, $params.max_cpus cpus, $params.max_time time per job" +if (workflow.containerEngine) summary['Container'] = "$workflow.containerEngine - $workflow.container" +summary['Output dir'] = params.outdir +summary['Launch dir'] = workflow.launchDir +summary['Working dir'] = workflow.workDir +summary['Script dir'] = workflow.projectDir +summary['User'] = workflow.userName +if (workflow.profile.contains('awsbatch')) { + summary['AWS Region'] = params.awsregion + summary['AWS Queue'] = params.awsqueue + summary['AWS CLI'] = params.awscli +} +summary['Config Profile'] = workflow.profile +if (params.config_profile_description) summary['Config Profile Description'] = params.config_profile_description +if (params.config_profile_contact) summary['Config Profile Contact'] = params.config_profile_contact +if (params.config_profile_url) summary['Config Profile URL'] = params.config_profile_url +summary['Config Files'] = workflow.configFiles.join(', ') +if (params.email || params.email_on_fail) { + summary['E-mail Address'] = params.email + summary['E-mail on failure'] = params.email_on_fail + summary['MultiQC maxsize'] = params.max_multiqc_email_size +} +log.info summary.collect { k,v -> "${k.padRight(18)}: $v" }.join("\n") +log.info "-\033[2m--------------------------------------------------\033[0m-" + +// Check the hostnames against configured profiles +checkHostname() + +Channel.from(summary.collect{ [it.key, it.value] }) + .map { k,v -> "
$k
${v ?: 'N/A'}
" } + .reduce { a, b -> return [a, b].join("\n ") } + .map { x -> """ + id: '{{ cookiecutter.name_noslash }}-summary' + description: " - this information is collected when the pipeline is started." + section_name: '{{ cookiecutter.name }} Workflow Summary' + section_href: 'https://github.com/{{ cookiecutter.name }}' + plot_type: 'html' + data: | +
+ $x +
+ """.stripIndent() } + .set { ch_workflow_summary } + +/* + * Parse software version numbers + */ +process get_software_versions { + publishDir "${params.outdir}/pipeline_info", mode: params.publish_dir_mode, + saveAs: { filename -> + if (filename.indexOf(".csv") > 0) filename + else null + } + + output: + file 'software_versions_mqc.yaml' into ch_software_versions_yaml + file "software_versions.csv" + + script: + // TODO nf-core: Get all tools to print their version number here + """ + echo $workflow.manifest.version > v_pipeline.txt + echo $workflow.nextflow.version > v_nextflow.txt + fastqc --version > v_fastqc.txt + multiqc --version > v_multiqc.txt + scrape_software_versions.py &> software_versions_mqc.yaml + """ +} + +/* + * STEP 1 - FastQC + */ +process fastqc { + tag "$name" + label 'process_medium' + publishDir "${params.outdir}/fastqc", mode: params.publish_dir_mode, + saveAs: { filename -> + filename.indexOf(".zip") > 0 ? "zips/$filename" : "$filename" + } + + input: + set val(name), file(reads) from ch_read_files_fastqc + + output: + file "*_fastqc.{zip,html}" into ch_fastqc_results + + script: + """ + fastqc --quiet --threads $task.cpus $reads + """ +} + +/* + * STEP 2 - MultiQC + */ +process multiqc { + publishDir "${params.outdir}/MultiQC", mode: params.publish_dir_mode + + input: + file (multiqc_config) from ch_multiqc_config + file (mqc_custom_config) from ch_multiqc_custom_config.collect().ifEmpty([]) + // TODO nf-core: Add in log files from your new processes for MultiQC to find! + file ('fastqc/*') from ch_fastqc_results.collect().ifEmpty([]) + file ('software_versions/*') from ch_software_versions_yaml.collect() + file workflow_summary from ch_workflow_summary.collectFile(name: "workflow_summary_mqc.yaml") + + output: + file "*multiqc_report.html" into ch_multiqc_report + file "*_data" + file "multiqc_plots" + + script: + rtitle = custom_runName ? "--title \"$custom_runName\"" : '' + rfilename = custom_runName ? "--filename " + custom_runName.replaceAll('\\W','_').replaceAll('_+','_') + "_multiqc_report" : '' + custom_config_file = params.multiqc_config ? "--config $mqc_custom_config" : '' + // TODO nf-core: Specify which MultiQC modules to use with -m for a faster run time + """ + multiqc -f $rtitle $rfilename $custom_config_file . + """ +} + +/* + * STEP 3 - Output Description HTML + */ +process output_documentation { + publishDir "${params.outdir}/pipeline_info", mode: params.publish_dir_mode + + input: + file output_docs from ch_output_docs + file images from ch_output_docs_images + + output: + file "results_description.html" + + script: + """ + markdown_to_html.py $output_docs -o results_description.html + """ +} + +/* + * Completion e-mail notification + */ +workflow.onComplete { + + // Set up the e-mail variables + def subject = "[{{ cookiecutter.name }}] Successful: $workflow.runName" + if (!workflow.success) { + subject = "[{{ cookiecutter.name }}] FAILED: $workflow.runName" + } + def email_fields = [:] + email_fields['version'] = workflow.manifest.version + email_fields['runName'] = custom_runName ?: workflow.runName + email_fields['success'] = workflow.success + email_fields['dateComplete'] = workflow.complete + email_fields['duration'] = workflow.duration + email_fields['exitStatus'] = workflow.exitStatus + email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + email_fields['errorReport'] = (workflow.errorReport ?: 'None') + email_fields['commandLine'] = workflow.commandLine + email_fields['projectDir'] = workflow.projectDir + email_fields['summary'] = summary + email_fields['summary']['Date Started'] = workflow.start + email_fields['summary']['Date Completed'] = workflow.complete + email_fields['summary']['Pipeline script file path'] = workflow.scriptFile + email_fields['summary']['Pipeline script hash ID'] = workflow.scriptId + if (workflow.repository) email_fields['summary']['Pipeline repository Git URL'] = workflow.repository + if (workflow.commitId) email_fields['summary']['Pipeline repository Git Commit'] = workflow.commitId + if (workflow.revision) email_fields['summary']['Pipeline Git branch/tag'] = workflow.revision + email_fields['summary']['Nextflow Version'] = workflow.nextflow.version + email_fields['summary']['Nextflow Build'] = workflow.nextflow.build + email_fields['summary']['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp + + // TODO nf-core: If not using MultiQC, strip out this code (including params.max_multiqc_email_size) + // On success try attach the multiqc report + def mqc_report = null + try { + if (workflow.success) { + mqc_report = ch_multiqc_report.getVal() + if (mqc_report.getClass() == ArrayList) { + log.warn "[{{ cookiecutter.name }}] Found multiple reports from process 'multiqc', will use only one" + mqc_report = mqc_report[0] + } + } + } catch (all) { + log.warn "[{{ cookiecutter.name }}] Could not attach MultiQC report to summary email" + } + + // Check if we are only sending emails on failure + email_address = params.email + if (!params.email && params.email_on_fail && !workflow.success) { + email_address = params.email_on_fail + } + + // Render the TXT template + def engine = new groovy.text.GStringTemplateEngine() + def tf = new File("$projectDir/assets/email_template.txt") + def txt_template = engine.createTemplate(tf).make(email_fields) + def email_txt = txt_template.toString() + + // Render the HTML template + def hf = new File("$projectDir/assets/email_template.html") + def html_template = engine.createTemplate(hf).make(email_fields) + def email_html = html_template.toString() + + // Render the sendmail template + def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: params.max_multiqc_email_size.toBytes() ] + def sf = new File("$projectDir/assets/sendmail_template.txt") + def sendmail_template = engine.createTemplate(sf).make(smail_fields) + def sendmail_html = sendmail_template.toString() + + // Send the HTML e-mail + if (email_address) { + try { + if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } + // Try to send HTML e-mail using sendmail + [ 'sendmail', '-t' ].execute() << sendmail_html + log.info "[{{ cookiecutter.name }}] Sent summary e-mail to $email_address (sendmail)" + } catch (all) { + // Catch failures and try with plaintext + def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] + if ( mqc_report.size() <= params.max_multiqc_email_size.toBytes() ) { + mail_cmd += [ '-A', mqc_report ] + } + mail_cmd.execute() << email_html + log.info "[{{ cookiecutter.name }}] Sent summary e-mail to $email_address (mail)" + } + } + + // Write summary e-mail HTML to a file + def output_d = new File("${params.outdir}/pipeline_info/") + if (!output_d.exists()) { + output_d.mkdirs() + } + def output_hf = new File(output_d, "pipeline_report.html") + output_hf.withWriter { w -> w << email_html } + def output_tf = new File(output_d, "pipeline_report.txt") + output_tf.withWriter { w -> w << email_txt } + + c_green = params.monochrome_logs ? '' : "\033[0;32m"; + c_purple = params.monochrome_logs ? '' : "\033[0;35m"; + c_red = params.monochrome_logs ? '' : "\033[0;31m"; + c_reset = params.monochrome_logs ? '' : "\033[0m"; + + if (workflow.stats.ignoredCount > 0 && workflow.success) { + log.info "-${c_purple}Warning, pipeline completed, but with errored process(es) ${c_reset}-" + log.info "-${c_red}Number of ignored errored process(es) : ${workflow.stats.ignoredCount} ${c_reset}-" + log.info "-${c_green}Number of successfully ran process(es) : ${workflow.stats.succeedCount} ${c_reset}-" + } + + if (workflow.success) { + log.info "-${c_purple}[{{ cookiecutter.name }}]${c_green} Pipeline completed successfully${c_reset}-" + } else { + checkHostname() + log.info "-${c_purple}[{{ cookiecutter.name }}]${c_red} Pipeline completed with errors${c_reset}-" + } + +} + + +def nfcoreHeader() { + // Log colors ANSI codes + c_black = params.monochrome_logs ? '' : "\033[0;30m"; + c_blue = params.monochrome_logs ? '' : "\033[0;34m"; + c_cyan = params.monochrome_logs ? '' : "\033[0;36m"; + c_dim = params.monochrome_logs ? '' : "\033[2m"; + c_green = params.monochrome_logs ? '' : "\033[0;32m"; + c_purple = params.monochrome_logs ? '' : "\033[0;35m"; + c_reset = params.monochrome_logs ? '' : "\033[0m"; + c_white = params.monochrome_logs ? '' : "\033[0;37m"; + c_yellow = params.monochrome_logs ? '' : "\033[0;33m"; + + return """ -${c_dim}--------------------------------------------------${c_reset}- + ${c_green},--.${c_black}/${c_green},-.${c_reset} + ${c_blue} ___ __ __ __ ___ ${c_green}/,-._.--~\'${c_reset} + ${c_blue} |\\ | |__ __ / ` / \\ |__) |__ ${c_yellow}} {${c_reset} + ${c_blue} | \\| | \\__, \\__/ | \\ |___ ${c_green}\\`-._,-`-,${c_reset} + ${c_green}`._,._,\'${c_reset} + ${c_purple} {{ cookiecutter.name }} v${workflow.manifest.version}${c_reset} + -${c_dim}--------------------------------------------------${c_reset}- + """.stripIndent() +} + +def checkHostname() { + def c_reset = params.monochrome_logs ? '' : "\033[0m" + def c_white = params.monochrome_logs ? '' : "\033[0;37m" + def c_red = params.monochrome_logs ? '' : "\033[1;91m" + def c_yellow_bold = params.monochrome_logs ? '' : "\033[1;93m" + if (params.hostnames) { + def hostname = "hostname".execute().text.trim() + params.hostnames.each { prof, hnames -> + hnames.each { hname -> + if (hostname.contains(hname) && !workflow.profile.contains(prof)) { + log.error "====================================================\n" + + " ${c_red}WARNING!${c_reset} You are running with `-profile $workflow.profile`\n" + + " but your machine hostname is ${c_white}'$hostname'${c_reset}\n" + + " ${c_yellow_bold}It's highly recommended that you use `-profile $prof${c_reset}`\n" + + "============================================================" + } + } + } + } +} diff --git a/{{cookiecutter.name_noslash}}/nextflow.config b/{{cookiecutter.name_noslash}}/nextflow.config new file mode 100644 index 00000000..d245c913 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/nextflow.config @@ -0,0 +1,154 @@ +/* + * ------------------------------------------------- + * {{ cookiecutter.name }} Nextflow config file + * ------------------------------------------------- + * Default config options for all environments. + */ + +// Global default params, used in configs +params { + + // Workflow flags + // TODO nf-core: Specify your pipeline's command line flags + genome = false + input = "data/*{1,2}.fastq.gz" + single_end = false + outdir = './results' + publish_dir_mode = 'copy' + + // Boilerplate options + name = false + multiqc_config = false + email = false + email_on_fail = false + max_multiqc_email_size = 25.MB + plaintext_email = false + monochrome_logs = false + help = false + igenomes_base = 's3://ngi-igenomes/igenomes/' + tracedir = "${params.outdir}/pipeline_info" + igenomes_ignore = false + custom_config_version = 'master' + custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" + hostnames = false + config_profile_description = false + config_profile_contact = false + config_profile_url = false + + // Defaults only, expecting to be overwritten + max_memory = 128.GB + max_cpus = 16 + max_time = 240.h + +} + +// Container slug. Stable releases should specify release tag! +// Developmental code should specify :dev +process.container = '{{ cookiecutter.name_docker }}:dev' + +// Load base.config by default for all pipelines +includeConfig 'conf/base.config' + +// Load nf-core custom profiles from different Institutions +try { + includeConfig "${params.custom_config_base}/nfcore_custom.config" +} catch (Exception e) { + System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") +} + +profiles { + conda { process.conda = "$projectDir/environment.yml" } + debug { process.beforeScript = 'echo $HOSTNAME' } + docker { + docker.enabled = true + // Avoid this error: + // WARNING: Your kernel does not support swap limit capabilities or the cgroup is not mounted. Memory limited without swap. + // Testing this in nf-core after discussion here https://github.com/nf-core/tools/pull/351 + // once this is established and works well, nextflow might implement this behavior as new default. + docker.runOptions = '-u \$(id -u):\$(id -g)' + } + singularity { + singularity.enabled = true + singularity.autoMounts = true + } + podman { + podman.enabled = true + } + test { includeConfig 'conf/test.config' } + test_full { includeConfig 'conf/test_full.config' } +} + +// Load igenomes.config if required +if (!params.igenomes_ignore) { + includeConfig 'conf/igenomes.config' +} + +// Export these variables to prevent local Python/R libraries from conflicting with those in the container +env { + PYTHONNOUSERSITE = 1 + R_PROFILE_USER = "/.Rprofile" + R_ENVIRON_USER = "/.Renviron" +} + +// Capture exit codes from upstream processes when piping +process.shell = ['/bin/bash', '-euo', 'pipefail'] + +timeline { + enabled = true + file = "${params.tracedir}/execution_timeline.html" +} +report { + enabled = true + file = "${params.tracedir}/execution_report.html" +} +trace { + enabled = true + file = "${params.tracedir}/execution_trace.txt" +} +dag { + enabled = true + file = "${params.tracedir}/pipeline_dag.svg" +} + +manifest { + name = '{{ cookiecutter.name }}' + author = '{{ cookiecutter.author }}' + homePage = 'https://github.com/{{ cookiecutter.name }}' + description = '{{ cookiecutter.description }}' + mainScript = 'main.nf' + nextflowVersion = '>=20.04.0' + version = '{{ cookiecutter.version }}' +} + +// Function to ensure that resource requirements don't go beyond +// a maximum limit +def check_max(obj, type) { + if (type == 'memory') { + try { + if (obj.compareTo(params.max_memory as nextflow.util.MemoryUnit) == 1) + return params.max_memory as nextflow.util.MemoryUnit + else + return obj + } catch (all) { + println " ### ERROR ### Max memory '${params.max_memory}' is not valid! Using default value: $obj" + return obj + } + } else if (type == 'time') { + try { + if (obj.compareTo(params.max_time as nextflow.util.Duration) == 1) + return params.max_time as nextflow.util.Duration + else + return obj + } catch (all) { + println " ### ERROR ### Max time '${params.max_time}' is not valid! Using default value: $obj" + return obj + } + } else if (type == 'cpus') { + try { + return Math.min( obj, params.max_cpus as int ) + } catch (all) { + println " ### ERROR ### Max cpus '${params.max_cpus}' is not valid! Using default value: $obj" + return obj + } + } +} diff --git a/{{cookiecutter.name_noslash}}/nextflow_schema.json b/{{cookiecutter.name_noslash}}/nextflow_schema.json new file mode 100644 index 00000000..0a6e83a4 --- /dev/null +++ b/{{cookiecutter.name_noslash}}/nextflow_schema.json @@ -0,0 +1,259 @@ +{ + "$schema": "http://json-schema.org/draft-07/schema", + "$id": "https://raw.githubusercontent.com/{{ cookiecutter.name }}/master/nextflow_schema.json", + "title": "{{ cookiecutter.name }} pipeline parameters", + "description": "{{ cookiecutter.description }}", + "type": "object", + "definitions": { + "input_output_options": { + "title": "Input/output options", + "type": "object", + "fa_icon": "fas fa-terminal", + "description": "Define where the pipeline should find input data and save output data.", + "required": [ + "input" + ], + "properties": { + "input": { + "type": "string", + "fa_icon": "fas fa-dna", + "description": "Input FastQ files.", + "help_text": "Use this to specify the location of your input FastQ files. For example:\n\n```bash\n--input 'path/to/data/sample_*_{1,2}.fastq'\n```\n\nPlease note the following requirements:\n\n1. The path must be enclosed in quotes\n2. The path must have at least one `*` wildcard character\n3. When using the pipeline with paired end data, the path must use `{1,2}` notation to specify read pairs.\n\nIf left unspecified, a default pattern is used: `data/*{1,2}.fastq.gz`" + }, + "single_end": { + "type": "boolean", + "description": "Specifies that the input is single-end reads.", + "fa_icon": "fas fa-align-center", + "help_text": "By default, the pipeline expects paired-end data. If you have single-end data, you need to specify `--single_end` on the command line when you launch the pipeline. A normal glob pattern, enclosed in quotation marks, can then be used for `--input`. For example:\n\n```bash\n--single_end --input '*.fastq'\n```\n\nIt is not possible to run a mixture of single-end and paired-end files in one run." + }, + "outdir": { + "type": "string", + "description": "The output directory where the results will be saved.", + "default": "./results", + "fa_icon": "fas fa-folder-open" + }, + "email": { + "type": "string", + "description": "Email address for completion summary.", + "fa_icon": "fas fa-envelope", + "help_text": "Set this parameter to your e-mail address to get a summary e-mail with details of the run sent to you when the workflow exits. If set in your user config file (`~/.nextflow/config`) then you don't need to specify this on the command line for every run.", + "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$" + } + } + }, + "reference_genome_options": { + "title": "Reference genome options", + "type": "object", + "fa_icon": "fas fa-dna", + "description": "Options for the reference genome indices used to align reads.", + "properties": { + "genome": { + "type": "string", + "description": "Name of iGenomes reference.", + "fa_icon": "fas fa-book", + "help_text": "If using a reference genome configured in the pipeline using iGenomes, use this parameter to give the ID for the reference. This is then used to build the full paths for all required reference genome files e.g. `--genome GRCh38`.\n\nSee the [nf-core website docs](https://nf-co.re/usage/reference_genomes) for more details." + }, + "fasta": { + "type": "string", + "fa_icon": "fas fa-font", + "description": "Path to FASTA genome file.", + "help_text": "If you have no genome reference available, the pipeline can build one using a FASTA file. This requires additional time and resources, so it's better to use a pre-build index if possible." + }, + "igenomes_base": { + "type": "string", + "description": "Directory / URL base for iGenomes references.", + "default": "s3://ngi-igenomes/igenomes/", + "fa_icon": "fas fa-cloud-download-alt", + "hidden": true + }, + "igenomes_ignore": { + "type": "boolean", + "description": "Do not load the iGenomes reference config.", + "fa_icon": "fas fa-ban", + "hidden": true, + "help_text": "Do not load `igenomes.config` when running the pipeline. You may choose this option if you observe clashes between custom parameters and those supplied in `igenomes.config`." + } + } + }, + "generic_options": { + "title": "Generic options", + "type": "object", + "fa_icon": "fas fa-file-import", + "description": "Less common options for the pipeline, typically set in a config file.", + "help_text": "These options are common to all nf-core pipelines and allow you to customise some of the core preferences for how the pipeline runs.\n\nTypically these options would be set in a Nextflow config file loaded for all pipeline runs, such as `~/.nextflow/config`.", + "properties": { + "help": { + "type": "boolean", + "description": "Display help text.", + "hidden": true, + "fa_icon": "fas fa-question-circle" + }, + "publish_dir_mode": { + "type": "string", + "default": "copy", + "hidden": true, + "description": "Method used to save pipeline results to output directory.", + "help_text": "The Nextflow `publishDir` option specifies which intermediate files should be saved to the output directory. This option tells the pipeline what method should be used to move these files. See [Nextflow docs](https://www.nextflow.io/docs/latest/process.html#publishdir) for details.", + "fa_icon": "fas fa-copy", + "enum": [ + "symlink", + "rellink", + "link", + "copy", + "copyNoFollow", + "move" + ] + }, + "name": { + "type": "string", + "description": "Workflow name.", + "fa_icon": "fas fa-fingerprint", + "hidden": true, + "help_text": "A custom name for the pipeline run. Unlike the core nextflow `-name` option with one hyphen this parameter can be reused multiple times, for example if using `-resume`. Passed through to steps such as MultiQC and used for things like report filenames and titles." + }, + "email_on_fail": { + "type": "string", + "description": "Email address for completion summary, only when pipeline fails.", + "fa_icon": "fas fa-exclamation-triangle", + "pattern": "^([a-zA-Z0-9_\\-\\.]+)@([a-zA-Z0-9_\\-\\.]+)\\.([a-zA-Z]{2,5})$", + "hidden": true, + "help_text": "This works exactly as with `--email`, except emails are only sent if the workflow is not successful." + }, + "plaintext_email": { + "type": "boolean", + "description": "Send plain-text email instead of HTML.", + "fa_icon": "fas fa-remove-format", + "hidden": true, + "help_text": "Set to receive plain-text e-mails instead of HTML formatted." + }, + "max_multiqc_email_size": { + "type": "string", + "description": "File size limit when attaching MultiQC reports to summary emails.", + "default": "25.MB", + "fa_icon": "fas fa-file-upload", + "hidden": true, + "help_text": "If file generated by pipeline exceeds the threshold, it will not be attached." + }, + "monochrome_logs": { + "type": "boolean", + "description": "Do not use coloured log outputs.", + "fa_icon": "fas fa-palette", + "hidden": true, + "help_text": "Set to disable colourful command line output and live life in monochrome." + }, + "multiqc_config": { + "type": "string", + "description": "Custom config file to supply to MultiQC.", + "fa_icon": "fas fa-cog", + "hidden": true + }, + "tracedir": { + "type": "string", + "description": "Directory to keep pipeline Nextflow logs and reports.", + "default": "${params.outdir}/pipeline_info", + "fa_icon": "fas fa-cogs", + "hidden": true + } + } + }, + "max_job_request_options": { + "title": "Max job request options", + "type": "object", + "fa_icon": "fab fa-acquisitions-incorporated", + "description": "Set the top limit for requested resources for any single job.", + "help_text": "If you are running on a smaller system, a pipeline step requesting more resources than are available may cause the Nextflow to stop the run with an error. These options allow you to cap the maximum resources requested by any single job so that the pipeline will run on your system.\n\nNote that you can not _increase_ the resources requested by any job using these options. For that you will need your own configuration file. See [the nf-core website](https://nf-co.re/usage/configuration) for details.", + "properties": { + "max_cpus": { + "type": "integer", + "description": "Maximum number of CPUs that can be requested for any single job.", + "default": 16, + "fa_icon": "fas fa-microchip", + "hidden": true, + "help_text": "Use to set an upper-limit for the CPU requirement for each process. Should be an integer e.g. `--max_cpus 1`" + }, + "max_memory": { + "type": "string", + "description": "Maximum amount of memory that can be requested for any single job.", + "default": "128.GB", + "fa_icon": "fas fa-memory", + "hidden": true, + "help_text": "Use to set an upper-limit for the memory requirement for each process. Should be a string in the format integer-unit e.g. `--max_memory '8.GB'`" + }, + "max_time": { + "type": "string", + "description": "Maximum amount of time that can be requested for any single job.", + "default": "240.h", + "fa_icon": "far fa-clock", + "hidden": true, + "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" + } + } + }, + "institutional_config_options": { + "title": "Institutional config options", + "type": "object", + "fa_icon": "fas fa-university", + "description": "Parameters used to describe centralised config profiles. These should not be edited.", + "help_text": "The centralised nf-core configuration profiles use a handful of pipeline parameters to describe themselves. This information is then printed to the Nextflow log when you run a pipeline. You should not need to change these values when you run a pipeline.", + "properties": { + "custom_config_version": { + "type": "string", + "description": "Git commit id for Institutional configs.", + "default": "master", + "hidden": true, + "fa_icon": "fas fa-users-cog", + "help_text": "Provide git commit id for custom Institutional configs hosted at `nf-core/configs`. This was implemented for reproducibility purposes. Default: `master`.\n\n```bash\n## Download and use config file with following git commit id\n--custom_config_version d52db660777c4bf36546ddb188ec530c3ada1b96\n```" + }, + "custom_config_base": { + "type": "string", + "description": "Base directory for Institutional configs.", + "default": "https://raw.githubusercontent.com/nf-core/configs/master", + "hidden": true, + "help_text": "If you're running offline, nextflow will not be able to fetch the institutional config files from the internet. If you don't need them, then this is not a problem. If you do need them, you should download the files from the repo and tell nextflow where to find them with the `custom_config_base` option. For example:\n\n```bash\n## Download and unzip the config files\ncd /path/to/my/configs\nwget https://github.com/nf-core/configs/archive/master.zip\nunzip master.zip\n\n## Run the pipeline\ncd /path/to/my/data\nnextflow run /path/to/pipeline/ --custom_config_base /path/to/my/configs/configs-master/\n```\n\n> Note that the nf-core/tools helper package has a `download` command to download all required pipeline files + singularity containers + institutional configs in one go for you, to make this process easier.", + "fa_icon": "fas fa-users-cog" + }, + "hostnames": { + "type": "string", + "description": "Institutional configs hostname.", + "hidden": true, + "fa_icon": "fas fa-users-cog" + }, + "config_profile_description": { + "type": "string", + "description": "Institutional config description.", + "hidden": true, + "fa_icon": "fas fa-users-cog" + }, + "config_profile_contact": { + "type": "string", + "description": "Institutional config contact information.", + "hidden": true, + "fa_icon": "fas fa-users-cog" + }, + "config_profile_url": { + "type": "string", + "description": "Institutional config URL link.", + "hidden": true, + "fa_icon": "fas fa-users-cog" + } + } + } + }, + "allOf": [ + { + "$ref": "#/definitions/input_output_options" + }, + { + "$ref": "#/definitions/reference_genome_options" + }, + { + "$ref": "#/definitions/generic_options" + }, + { + "$ref": "#/definitions/max_job_request_options" + }, + { + "$ref": "#/definitions/institutional_config_options" + } + ] +} From 8f49c6a9ad36ef88e77d2953158a5486f6f0c7d3 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 15:33:29 +0200 Subject: [PATCH 066/112] add the nextflow_schema.json --- nextflow_schema.json | 14 -------------- 1 file changed, 14 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index 98903251..418505ed 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -379,15 +379,12 @@ "default": true, "fa_icon": "fas fa-check-square", "hidden": true -<<<<<<< HEAD }, "skip_multiqc": { "type": "boolean", "description": "Skip MultiQC.", "fa_icon": "fas fa-fast-forward", "default": true -======= ->>>>>>> TEMPLATE }, "email_on_fail": { "type": "string", @@ -424,7 +421,6 @@ "description": "Show all params when using `--help`", "hidden": true, "help_text": "By default, parameters set as _hidden_ in the schema are not shown on the command line when a user runs with `--help`. Specifying this option will tell the pipeline to show all parameters." -<<<<<<< HEAD }, "max_multiqc_email_size": { "type": "string", @@ -438,8 +434,6 @@ "description": "Run this workflow with Conda. You can also use '-profile conda' instead of providing this parameter.", "hidden": true, "fa_icon": "fas fa-bacon" -======= ->>>>>>> TEMPLATE } } }, @@ -463,11 +457,7 @@ "description": "Maximum amount of memory that can be requested for any single job.", "default": "128.GB", "fa_icon": "fas fa-memory", -<<<<<<< HEAD - "pattern": "^\\d+(\\.\\d+)?\\.?\\s*(K|M|G|T)?B$", -======= "pattern": "^[\\d\\.]+\\s*.(K|M|G|T)?B$", ->>>>>>> TEMPLATE "hidden": true, "help_text": "Use to set an upper-limit for the memory requirement for each process. Should be a string in the format integer-unit e.g. `--max_memory '8.GB'`" }, @@ -476,11 +466,7 @@ "description": "Maximum amount of time that can be requested for any single job.", "default": "240.h", "fa_icon": "far fa-clock", -<<<<<<< HEAD - "pattern": "^(\\d+\\.?\\s*(s|m|h|day)\\s*)+$", -======= "pattern": "^[\\d\\.]+\\.*(s|m|h|d)$", ->>>>>>> TEMPLATE "hidden": true, "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" } From 71cad44860edf7cb802383ad350ef4589983ca8a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Mon, 17 May 2021 15:37:35 +0200 Subject: [PATCH 067/112] Resolve conflicts in the README.md --- README.md | 4 ---- 1 file changed, 4 deletions(-) diff --git a/README.md b/README.md index f8770fd2..c75dee33 100644 --- a/README.md +++ b/README.md @@ -40,16 +40,12 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool 4. Start running your own analysis! ```bash -<<<<<<< HEAD nextflow run nf-core/mhcquant -profile test, --input 'samples.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset -======= - nextflow run nf-core/mhcquant -profile --input '*_R{1,2}.fastq.gz' --genome GRCh37 ->>>>>>> TEMPLATE ``` See [usage docs](https://nf-co.re/mhcquant/usage) for all of the available options when running the pipeline. From 1b9b379224363563791a9ee7fab1096e2e76b14d Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 18 May 2021 11:07:44 +0200 Subject: [PATCH 068/112] Change package and include nf-core-lint.yaml --- .nf-core-lint.yaml | 13 +++++++++++++ 1 file changed, 13 insertions(+) create mode 100644 .nf-core-lint.yaml diff --git a/.nf-core-lint.yaml b/.nf-core-lint.yaml new file mode 100644 index 00000000..9385194a --- /dev/null +++ b/.nf-core-lint.yaml @@ -0,0 +1,13 @@ +files_unchanged: + - .github/PULL_REQUEST_TEMPLATE.md + - .github/workflows/linting.yml + - assets/email_template.html + - assets/email_template.txt + - assets/multiqc_config.yaml + - assets/sendmail_template.txt + - lib/NfcoreSchema.groovy + - docs/README.md +files_exist: + - .github/markdownlint.yml + - bin/markdown_to_html.py +actions_awsfulltest: False From 7e5ac5dfeb8b4787443728243c07bf10834fb606 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 18 May 2021 12:55:32 +0200 Subject: [PATCH 069/112] remove TODOs from yml files, adjust nextflow.config and change openms package --- .github/workflows/awsfulltest.yml | 2 +- .github/workflows/awstest.yml | 2 +- modules/local/process/openms_decoydatabase.nf | 6 +++--- modules/local/process/openms_falsediscoveryrate.nf | 6 +++--- modules/local/process/openms_featurefinderidentification.nf | 6 +++--- modules/local/process/openms_featurelinkerunlabeledkd.nf | 6 +++--- modules/local/process/openms_idconflictresolver.nf | 6 +++--- modules/local/process/openms_idfilter.nf | 6 +++--- modules/local/process/openms_idmerger.nf | 6 +++--- modules/local/process/openms_mapaligneridentification.nf | 6 +++--- modules/local/process/openms_maprttransformer.nf | 6 +++--- modules/local/process/openms_mztabexporter.nf | 6 +++--- modules/local/process/openms_peakpickerhires.nf | 6 +++--- modules/local/process/openms_peptideindexer.nf | 6 +++--- modules/local/process/openms_psmfeatureextractor.nf | 6 +++--- modules/local/process/openms_rtmodel.nf | 6 +++--- modules/local/process/openms_rtpredict.nf | 6 +++--- modules/local/process/openms_textexporter.nf | 6 +++--- modules/local/process/openms_thermorawfileparser.nf | 6 +++--- nextflow.config | 2 ++ 20 files changed, 55 insertions(+), 53 deletions(-) diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 6cc899f9..41687b1a 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -31,7 +31,7 @@ jobs: - name: Install awscli run: conda install -c conda-forge awscli - name: Start AWS batch job - # TODO nf-core: You can customise AWS full pipeline tests as required + # Add full size test data (but still relatively small datasets for few samples) # on the `test_full.config` test runs with only one set of parameters # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 2d0de82e..1247ea86 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -28,7 +28,7 @@ jobs: - name: Install awscli run: conda install -c conda-forge awscli - name: Start AWS batch job - # TODO nf-core: You can customise CI pipeline run tests as required + # For example: adding multiple test runs with different parameters # Remember that you can parallelise this by using strategy.matrix run: | diff --git a/modules/local/process/openms_decoydatabase.nf b/modules/local/process/openms_decoydatabase.nf index ee1e9a04..bdefa772 100644 --- a/modules/local/process/openms_decoydatabase.nf +++ b/modules/local/process/openms_decoydatabase.nf @@ -5,11 +5,11 @@ params.options = [:] //TODO: combine in a subflow --> when needs to be removed process OPENMS_DECOYDATABASE { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_falsediscoveryrate.nf b/modules/local/process/openms_falsediscoveryrate.nf index 791d0fb0..194b075d 100644 --- a/modules/local/process/openms_falsediscoveryrate.nf +++ b/modules/local/process/openms_falsediscoveryrate.nf @@ -5,11 +5,11 @@ params.options = [:] process OPENMS_FALSEDISCOVERYRATE { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_featurefinderidentification.nf b/modules/local/process/openms_featurefinderidentification.nf index 5f281be7..0c63f6b1 100644 --- a/modules/local/process/openms_featurefinderidentification.nf +++ b/modules/local/process/openms_featurefinderidentification.nf @@ -9,11 +9,11 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_featurelinkerunlabeledkd.nf b/modules/local/process/openms_featurelinkerunlabeledkd.nf index 999f2f42..cbf7893a 100644 --- a/modules/local/process/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/process/openms_featurelinkerunlabeledkd.nf @@ -8,11 +8,11 @@ process OPENMS_FEATURELINKERUNLABELEDKD { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_idconflictresolver.nf b/modules/local/process/openms_idconflictresolver.nf index 4128c4e7..57155051 100644 --- a/modules/local/process/openms_idconflictresolver.nf +++ b/modules/local/process/openms_idconflictresolver.nf @@ -4,11 +4,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] process OPENMS_IDCONFLICTRESOLVER { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_idfilter.nf b/modules/local/process/openms_idfilter.nf index 57d21107..733c7134 100644 --- a/modules/local/process/openms_idfilter.nf +++ b/modules/local/process/openms_idfilter.nf @@ -8,11 +8,11 @@ process OPENMS_IDFILTER { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_idmerger.nf b/modules/local/process/openms_idmerger.nf index da4decb9..69f01e47 100644 --- a/modules/local/process/openms_idmerger.nf +++ b/modules/local/process/openms_idmerger.nf @@ -4,11 +4,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] process OPENMS_IDMERGER { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_mapaligneridentification.nf b/modules/local/process/openms_mapaligneridentification.nf index ac08d94b..416394cf 100644 --- a/modules/local/process/openms_mapaligneridentification.nf +++ b/modules/local/process/openms_mapaligneridentification.nf @@ -6,11 +6,11 @@ options = initOptions(params.options) process OPENMS_MAPALIGNERIDENTIFICATION { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_maprttransformer.nf b/modules/local/process/openms_maprttransformer.nf index 9d452927..1280c3d8 100644 --- a/modules/local/process/openms_maprttransformer.nf +++ b/modules/local/process/openms_maprttransformer.nf @@ -7,11 +7,11 @@ options = initOptions(params.options) //TODO: combine in a subflow --> when needs to be removed process OPENMS_MAPRTTRANSFORMER { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_mztabexporter.nf b/modules/local/process/openms_mztabexporter.nf index e4b1773b..537fb222 100644 --- a/modules/local/process/openms_mztabexporter.nf +++ b/modules/local/process/openms_mztabexporter.nf @@ -9,11 +9,11 @@ process OPENMS_MZTABEXPORTER { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_peakpickerhires.nf b/modules/local/process/openms_peakpickerhires.nf index 160e9ee0..7a68746c 100644 --- a/modules/local/process/openms_peakpickerhires.nf +++ b/modules/local/process/openms_peakpickerhires.nf @@ -5,11 +5,11 @@ params.options = [:] //TODO: combine in a subflow --> when needs to be removed process OPENMS_PEAKPICKERHIRES { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_peptideindexer.nf b/modules/local/process/openms_peptideindexer.nf index fb63ad48..566c41ae 100644 --- a/modules/local/process/openms_peptideindexer.nf +++ b/modules/local/process/openms_peptideindexer.nf @@ -5,11 +5,11 @@ params.options = [:] process OPENMS_PEPTIDEINDEXER { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_psmfeatureextractor.nf b/modules/local/process/openms_psmfeatureextractor.nf index d520c044..ed268fd1 100644 --- a/modules/local/process/openms_psmfeatureextractor.nf +++ b/modules/local/process/openms_psmfeatureextractor.nf @@ -8,11 +8,11 @@ process OPENMS_PSMFEATUREEXTRACTOR { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_rtmodel.nf b/modules/local/process/openms_rtmodel.nf index f40fbf0f..87834940 100644 --- a/modules/local/process/openms_rtmodel.nf +++ b/modules/local/process/openms_rtmodel.nf @@ -5,11 +5,11 @@ params.options = [:] options = initOptions(params.options) process OPENMS_RTMODEL { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_rtpredict.nf b/modules/local/process/openms_rtpredict.nf index 76884270..0fd31c1a 100644 --- a/modules/local/process/openms_rtpredict.nf +++ b/modules/local/process/openms_rtpredict.nf @@ -9,11 +9,11 @@ process OPENMS_RTPREDICT { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_textexporter.nf b/modules/local/process/openms_textexporter.nf index c53938a2..82a18080 100644 --- a/modules/local/process/openms_textexporter.nf +++ b/modules/local/process/openms_textexporter.nf @@ -8,11 +8,11 @@ process OPENMS_TEXTEXPORTER { mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/modules/local/process/openms_thermorawfileparser.nf b/modules/local/process/openms_thermorawfileparser.nf index 3b001349..cb22c1c0 100644 --- a/modules/local/process/openms_thermorawfileparser.nf +++ b/modules/local/process/openms_thermorawfileparser.nf @@ -6,11 +6,11 @@ options = initOptions(params.options) process OPENMS_THERMORAWFILEPARSER { - conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" + container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" } else { - container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" + container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" } input: diff --git a/nextflow.config b/nextflow.config index 189dbca9..5cfded36 100644 --- a/nextflow.config +++ b/nextflow.config @@ -29,6 +29,8 @@ params { config_profile_description = false config_profile_contact = false config_profile_url = false + show_hidden_params = true + validate_params = true publish_dir_mode = 'copy' enable_conda = false From 793b36b1b9b8f68bb2eccb7e2c851ebdbdafd7b0 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 20 May 2021 13:08:41 +0200 Subject: [PATCH 070/112] Update changelog --- .github/workflows/ci.yml | 4 ++-- CHANGELOG.md | 17 +++++++++++++++++ README.md | 8 +++++--- nextflow.config | 4 ++-- 4 files changed, 26 insertions(+), 7 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 6bcd8f06..96c49149 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -37,13 +37,13 @@ jobs: - name: Build new docker image if: env.MATCHED_FILES - run: docker build --no-cache . -t nfcore/mhcquant:1.6.1 + run: docker build --no-cache . -t nfcore/mhcquant:2.0.0 - name: Pull docker image if: ${{ !env.MATCHED_FILES }} run: | docker pull nfcore/mhcquant:dev - docker tag nfcore/mhcquant:dev nfcore/mhcquant:1.6.1 + docker tag nfcore/mhcquant:dev nfcore/mhcquant:2.0.0 - name: Install Nextflow env: diff --git a/CHANGELOG.md b/CHANGELOG.md index 6f6fb79d..12b54975 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,22 @@ # nf-core/mhcquant: Changelog +## v2.0.0 nf-core/mhcquant "Steel Beagle" - 2021/05/20 + +### `Added` + +DSL1 to DSL2 conversion + + - Different processes based on a unique step in the pipeline + - Inclusion of one sub workflow: refine fdr on predicted subset + - The process: openms_cometadapter includes commented lines (which could be used as a reference for future module development) + - MHCquant pipeline is ran from workflows/mhcquant.nf instead of main + +### `Fixed` + +### `Dependencies` + +### `Deprecated` + ## v1.6.1 nf-core/mhcquant "Lightspeed Hummingbird" - 2020/04/27 ### `Added` diff --git a/README.md b/README.md index c75dee33..08e84dbb 100644 --- a/README.md +++ b/README.md @@ -70,9 +70,11 @@ The nf-core/mhcquant pipeline comes with documentation about the pipeline: [usag We thank the following people for their extensive assistance in the development of this pipeline: -* Leon Bichmann -* Lukas Heumos -* Alexander Peltzer. +* Leon Bichmann (@Leon-Bichmann) +* Lukas Heumos (@Zethson) +* Alexander Peltzer (@apeltzer) + +The pipeline was converted to Nextflow DSL2 by Marissa Dubbelaar (@marissaDubbelaar) ## Contributions and Support diff --git a/nextflow.config b/nextflow.config index 5cfded36..09776684 100644 --- a/nextflow.config +++ b/nextflow.config @@ -108,7 +108,7 @@ params { // Container slug. Stable releases should specify release tag! // Developmental code should specify :dev -process.container = 'nfcore/mhcquant:1.6.1' +process.container = 'nfcore/mhcquant:2.0.0' // Load base.config by default for all pipelines includeConfig 'conf/base.config' @@ -214,7 +214,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '1.6.1' + version = '2.0.0' } // Function to ensure that resource requirements don't go beyond From 5adc28b386fd605a09b2a32f708610634df15fb2 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 20 May 2021 16:21:22 +0200 Subject: [PATCH 071/112] Return file with software versions --- bin/scrape_software_versions.py | 46 ++++--------------- .../local/process/openms_peakpickerhires.nf | 4 -- workflows/mhcquant.nf | 6 +-- 3 files changed, 13 insertions(+), 43 deletions(-) diff --git a/bin/scrape_software_versions.py b/bin/scrape_software_versions.py index 405be978..4669630d 100755 --- a/bin/scrape_software_versions.py +++ b/bin/scrape_software_versions.py @@ -1,43 +1,17 @@ #!/usr/bin/env python from __future__ import print_function -from collections import OrderedDict -import re +import os -regexes = { - 'nf-core/mhcquant': ['v_pipeline.txt', r"(\S+)"], - 'Nextflow': ['v_nextflow.txt', r"(\S+)"], - 'Comet': ['comet.params.new', r"comet_version (\S+)"], - 'Percolator': ['v_percolator.txt', r"version (\S+)"], - 'MHCFlurry': ['v_mhcflurry.txt', r"mhcflurry (\S+)"], - 'MHCNuggets': ['v_mhcnuggets.txt', r"(\S+)"], - 'OpenMS': ['v_openms.txt', r"Version: (\S+)"], - 'Fred2': ['v_fred2.txt', r"(\S+)"] -} -results = OrderedDict() -results['nf-core/mhcquant'] = 'N/A' -results['Nextflow'] = 'N/A' -results['Comet'] = 'N/A' -results['Percolator'] = 'N/A' -results['OpenMS'] = 'N/A' -results['MHCFlurry']= 'N/A' -results['MHCNuggets']= 'N/A' -results['Fred2']= 'N/A' +results = {} +version_files = [x for x in os.listdir('.') if x.endswith('.version.txt')] +for version_file in version_files: + software = version_file.replace('.version.txt','') + if software == 'pipeline': + software = 'nf-core/mhcquant' -# Search each file using its regex -for k, v in regexes.items(): - try: - with open(v[0]) as x: - versions = x.read() - match = re.search(v[1], versions) - if match: - results[k] = "v{}".format(match.group(1)) - except IOError: - results[k] = False - -# Remove software set to false in results -for k in list(results): - if not results[k]: - del results[k] + with open(version_file) as fin: + version = fin.read().strip() + results[software] = version # Dump to YAML print( diff --git a/modules/local/process/openms_peakpickerhires.nf b/modules/local/process/openms_peakpickerhires.nf index 7a68746c..91023ae5 100644 --- a/modules/local/process/openms_peakpickerhires.nf +++ b/modules/local/process/openms_peakpickerhires.nf @@ -3,7 +3,6 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -//TODO: combine in a subflow --> when needs to be removed process OPENMS_PEAKPICKERHIRES { conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -19,9 +18,6 @@ process OPENMS_PEAKPICKERHIRES { tuple val("$id"), val("$Sample"), val("$Condition"), file("*.mzML"), emit: mzml path "*.version.txt", emit: version - when: - params.run_centroidisation - script: def software = getSoftwareName(task.process) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 9e3a3bd3..a62314ee 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -131,8 +131,6 @@ id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" include { hasExtension } from '../modules/local/process/functions' -include { GET_SOFTWARE_VERSIONS } from '../modules/local/process/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) - include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) include { OPENMS_DECOYDATABASE } from '../modules/local/process/openms_decoydatabase' addParams( options: [:] ) @@ -179,6 +177,8 @@ include { OPENMS_RTMODEL } from '../modules/loc include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from '../modules/local/process/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from '../modules/local/process/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) +include { GET_SOFTWARE_VERSIONS } from '../modules/local/process/get_software_versions' addParams( options: [publish_files : ['csv':'']] ) + //////////////////////////////////////////////////// /* -- CREATE CHANNELS -- */ //////////////////////////////////////////////////// @@ -231,7 +231,7 @@ workflow MHCQUANT { OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0], by:1)) if(!params.skip_quantification) { - //Calculate fdr for id based alignment + // Calculate fdr for id based alignment OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) // Filter fdr for id based alignment OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) From 2dd4dc7e1eedaaf6903cf1dfc0571a2b845b56f0 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 20 May 2021 16:30:07 +0200 Subject: [PATCH 072/112] Perform linting --- .github/PULL_REQUEST_TEMPLATE.md | 1 - .github/workflows/ci.yml | 2 +- nextflow.config | 2 +- 3 files changed, 2 insertions(+), 3 deletions(-) diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 5386079f..3306fbf3 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -15,7 +15,6 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - add to the software_versions process and a regex to `scrape_software_versions.py` - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 96c49149..9cbe3559 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -58,4 +58,4 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 09776684..e6af3cf9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -248,4 +248,4 @@ def check_max(obj, type) { return obj } } -} +} \ No newline at end of file From e23d57995830723836726e0452aaf81d4e97777f Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 16 Jun 2021 12:55:42 +0200 Subject: [PATCH 073/112] Small changes for PR: FDR distinction and change of thermorawfileparser --- CHANGELOG.md | 7 ---- bin/check_samplesheet.py | 3 +- conf/modules.config | 2 +- .../process/openms_thermorawfileparser.nf | 10 +++-- modules/local/process/samplesheet_check.nf | 2 +- workflows/mhcquant.nf | 39 +++++++++++++++---- 6 files changed, 42 insertions(+), 21 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 12b54975..cb2703de 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,13 +16,6 @@ DSL1 to DSL2 conversion ### `Dependencies` ### `Deprecated` - -## v1.6.1 nf-core/mhcquant "Lightspeed Hummingbird" - 2020/04/27 - -### `Added` - -Template update to 1.14 - ## v1.6.0 nf-core/mhcquant "Beijing Duck" - 2020/09/11 ### `Added` diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index 91a47f65..f8363e52 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -128,7 +128,8 @@ def check_samplesheet(file_in, file_out): for sample in sorted(sample_run_dict[condition].keys()): ## Write to file for idx, sample_info in enumerate(sample_run_dict[condition][sample]): - sample_id = "{}_{}_{}".format(sample, condition, idx + 1) + # sample_id = "{}_{}_{}".format(idx + 1, sample, condition) + sample_id = "{}_{}".format(sample, condition) fout.write("\t".join([sample_id] + sample_info) + "\n") diff --git a/conf/modules.config b/conf/modules.config index 3c6fefb3..954bcb81 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -35,7 +35,7 @@ params { } 'id_filter' { - args = "-score:pep ${params.fdr_threshold} -remove_decoys -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' -delete_unreferenced_peptide_hits " + args = "-remove_decoys -precursor:length '${params.peptide_min_length}:${params.peptide_max_length}' -delete_unreferenced_peptide_hits " } 'id_filter_whitelist' { diff --git a/modules/local/process/openms_thermorawfileparser.nf b/modules/local/process/openms_thermorawfileparser.nf index cb22c1c0..4ba5b419 100644 --- a/modules/local/process/openms_thermorawfileparser.nf +++ b/modules/local/process/openms_thermorawfileparser.nf @@ -6,11 +6,12 @@ options = initOptions(params.options) process OPENMS_THERMORAWFILEPARSER { - conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) + conda (params.enable_conda ? "bioconda::thermorawfileparser::1.2.3" : null) + if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" + container "https://depot.galaxyproject.org/singularity/thermorawfileparser:1.2.3--1" } else { - container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" + container "quay.io/biocontainers/thermorawfileparser:1.2.3--1" } input: @@ -27,6 +28,7 @@ process OPENMS_THERMORAWFILEPARSER { ThermoRawFileParser.sh -i=${rawfile} \\ -f=2 \\ -b=${rawfile.baseName}.mzML - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + ThermoRawFileParser.sh &> ThermoRawFileParser.version.txt """ + } \ No newline at end of file diff --git a/modules/local/process/samplesheet_check.nf b/modules/local/process/samplesheet_check.nf index 03868c94..98a07943 100644 --- a/modules/local/process/samplesheet_check.nf +++ b/modules/local/process/samplesheet_check.nf @@ -32,7 +32,7 @@ process SAMPLESHEET_CHECK { // Function to get list of [ meta, filenames ] def get_samplesheet_paths(LinkedHashMap row) { def meta = [:] - meta.id = row.ID + meta.id = row.ID def array = [] if (!file(row.Filename).exists()) { diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index a62314ee..40db7c60 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -17,6 +17,7 @@ if (params.input) { sample_sheet = file(params.input) } else { exit 1, 'Inpu if (params.fasta) { params.fasta = params.fasta } else { exit 1, 'No database fasta was provided, make sure you have used the '--fasta' option.' } if (params.outdir) { params.outdir = './results' } else { log.warn 'Results into \'./results\'.\nIf you want to define a result directory, please use the --outdir option.' } + // Read the content of the sample sheet // Reading to content of the sample sheet and defining the different columns for further use Channel.from( sample_sheet ) @@ -25,6 +26,8 @@ Channel.from( sample_sheet ) // .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])] } .set { ch_samples_from_sheet } +ch_samples_from_sheet.view() + // Checks whether the extentions of the files are known ch_samples_from_sheet.branch { raw: hasExtension(it[3], 'raw') @@ -105,6 +108,7 @@ c_ions = params.use_c_ions ? '-use_C_ions true' : '' NL_ions = params.use_NL_ions ? '-use_NL_ions true' : '' rm_precursor = params.remove_precursor_peak ? '-remove_precursor_peak true' : '' fdr_level = (params.fdr_level == 'psm-level-fdrs') ? '' : '-'+params.fdr_level +fdr_adj_threshold = (params.fdr_threshold == '0.01') ? '0.05' : params.fdr_threshold //////////////////////////////////////////////////// /* -- IMPORT LOCAL MODULES/SUBWORKFLOWS -- */ @@ -116,8 +120,12 @@ def openms_comet_adapter_options = modules['openms_comet_adapter'] def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] def percolator_adapter_options = modules['percolator_adapter'] def id_filter_options = modules['id_filter'] +def id_filter_for_alignment_options = id_filter_options.clone() def id_filter_whitelist_options = modules['id_filter_whitelist'] +id_filter_options.args += " -score:pep " + params.fdr_threshold +id_filter_for_alignment_options.args += " -score:pep " + fdr_adj_threshold + openms_comet_adapter_options.args += x_ions + z_ions + c_ions + a_ions + NL_ions + rm_precursor generate_proteins_from_vcf_options.args += variant_indel_filter + variant_snp_filter + variant_frameshift_filter percolator_adapter_options.args += fdr_level @@ -129,9 +137,13 @@ percolator_adapter_klammer_options.args += " -klammer" def id_filter_qvalue_options = id_filter_options.clone() id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" + + + + include { hasExtension } from '../modules/local/process/functions' -include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) +// include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) include { OPENMS_DECOYDATABASE } from '../modules/local/process/openms_decoydatabase' addParams( options: [:] ) include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) @@ -139,7 +151,7 @@ include { OPENMS_PEAKPICKERHIRES } from '../modules/loc include { OPENMS_COMETADAPTER } from '../modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) include { OPENMS_PEPTIDEINDEXER } from '../modules/local/process/openms_peptideindexer' addParams( options: [:] ) include { OPENMS_FALSEDISCOVERYRATE } from '../modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from '../modules/local/process/openms_idfilter' addParams( options: id_filter_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from '../modules/local/process/openms_idfilter' addParams( options: id_filter_for_alignment_options ) include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/process/openms_idfilter' addParams( options: id_filter_qvalue_options ) include { OPENMS_MAPALIGNERIDENTIFICATION } from '../modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) @@ -195,6 +207,14 @@ params.summary_params = [:] /* -- RUN MAIN WORKFLOW -- */ //////////////////////////////////////////////////// workflow MHCQUANT { + + //INPUT_CHECK(sample_sheet) + //.map { meta, raw -> meta.id = meta.id.split('_')[0..-1].join('_') + //[ meta, raw ] } + //.groupTuple(by: [0]) + //.map { it -> [ it[0], it[1].flatten() ] } + //.set { ch_samples_from_sheet } + ch_software_versions = Channel.empty() // A warning message will be given when the format differs from the '.raw' or '.mzML' extention ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } @@ -203,7 +223,7 @@ workflow MHCQUANT { if ( params.include_proteins_from_vcf ) { // If specified translate variants to proteins and include in reference fasta GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) - ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out[0] + ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out.vcf_fasta } else { ch_fasta_file = input_fasta } @@ -211,24 +231,29 @@ workflow MHCQUANT { if (!params.skip_decoy_generation) { // Generate reversed decoy database OPENMS_DECOYDATABASE(ch_fasta_file) + ch_decoy_db = OPENMS_DECOYDATABASE.out.decoy + } else { + ch_decoy_db = ch_fasta_file.flatMap { it -> [tuple(it[0], it[1], null)]} } // Raw file conversion OPENMS_THERMORAWFILEPARSER(ms_files.raw) + ch_software_versions = ch_software_versions.mix(OPENMS_THERMORAWFILEPARSER.out.version.first().ifEmpty(null)) if ( params.run_centroidisation ) { // Optional: Run Peak Picking as Preprocessing OPENMS_PEAKPICKERHIRES(ms_files.mzML) - ch_mzml_file = OPENMS_PEAKPICKERHIRES.out[0] + ch_mzml_file = OPENMS_PEAKPICKERHIRES.out.mzml } else { ch_mzml_file = ms_files.mzML } // Run comet database search - OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out[0].mix(ch_mzml_file).join(OPENMS_DECOYDATABASE.out[0], by:1, remainder:true)) - ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out[1].first().ifEmpty(null)) + OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out.mzml.mix(ch_mzml_file).join(ch_decoy_db, by:1, remainder:true)) + ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out.version.first().ifEmpty(null)) + // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out[0].join(OPENMS_DECOYDATABASE.out[0], by:1)) + OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db, by:1)) if(!params.skip_quantification) { // Calculate fdr for id based alignment From abb542fa6d45d7cc1d4db85d50ffd08ee651b369 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 16 Jun 2021 13:10:18 +0200 Subject: [PATCH 074/112] ran markdown-cli --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index cb2703de..515f8f28 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -16,6 +16,7 @@ DSL1 to DSL2 conversion ### `Dependencies` ### `Deprecated` + ## v1.6.0 nf-core/mhcquant "Beijing Duck" - 2020/09/11 ### `Added` From 7c5deb9a65cc2c69755482982aaac31e0e96168b Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:06:24 +0200 Subject: [PATCH 075/112] Update .github/workflows/ci.yml update of the nextflow version Co-authored-by: Gisela Gabernet --- .github/workflows/ci.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9cbe3559..08c0f597 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -23,7 +23,7 @@ jobs: strategy: matrix: # Nextflow versions: check pipeline minimum and current latest - nxf_ver: ['20.04.0', '21.03.0-edge'] + nxf_ver: ['21.04.0', ''] steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -58,4 +58,4 @@ jobs: - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT \ No newline at end of file + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT From ac318c63e2a7ef728720562711fc3a0040511052 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:21:21 +0200 Subject: [PATCH 076/112] Update main.nf Inclusion of validate parameters Co-authored-by: Gisela Gabernet --- main.nf | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/main.nf b/main.nf index 9df97716..a84f7288 100644 --- a/main.nf +++ b/main.nf @@ -31,6 +31,13 @@ if (params.help) { def summary_params = Schema.params_summary_map(workflow, params, json_schema) log.info Schema.params_summary_log(workflow, params, json_schema) +//////////////////////////////////////////////////// +/* -- VALIDATE PARAMETERS -- */ +//////////////////////////////////////////////////// +if (params.validate_params) { + NfcoreSchema.validateParameters(params, json_schema, log) +} + //////////////////////////////////////////////////// /* -- PARAMETER CHECKS -- */ //////////////////////////////////////////////////// From 08b73dc28548e20258895acd71d170ef9c81ea88 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:40:52 +0200 Subject: [PATCH 077/112] Update nextflow.config adjust manifest version Co-authored-by: Gisela Gabernet --- nextflow.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/nextflow.config b/nextflow.config index e6af3cf9..86f1d7e7 100644 --- a/nextflow.config +++ b/nextflow.config @@ -214,7 +214,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '2.0.0' + version = '2.0.0dev' } // Function to ensure that resource requirements don't go beyond @@ -248,4 +248,4 @@ def check_max(obj, type) { return obj } } -} \ No newline at end of file +} From ed02e79a46358b4162f2d9fff98e0bc7ccb09983 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:41:33 +0200 Subject: [PATCH 078/112] Update workflows/mhcquant.nf Co-authored-by: Gisela Gabernet --- workflows/mhcquant.nf | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 40db7c60..b9820466 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -259,7 +259,8 @@ workflow MHCQUANT { // Calculate fdr for id based alignment OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) // Filter fdr for id based alignment - OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml + .flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) // Compute alignment rt transformation OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml.groupTuple(by: 1)) @@ -427,4 +428,4 @@ workflow.onComplete { //////////////////////////////////////////////////// /* -- THE END -- */ -//////////////////////////////////////////////////// \ No newline at end of file +//////////////////////////////////////////////////// From 5d8b0dd659668e7e505b67531a72ba46df38760c Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:41:42 +0200 Subject: [PATCH 079/112] Update workflows/mhcquant.nf Co-authored-by: Gisela Gabernet --- workflows/mhcquant.nf | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index b9820466..1d2693d3 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -262,7 +262,8 @@ workflow MHCQUANT { OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml .flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) // Compute alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml.groupTuple(by: 1)) + OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml + .groupTuple(by: 1)) // Intermediate step to join RT transformation files with mzml and idxml channels ms_files.mzML From 3921681a4b7de70698f03ce99a8627d7a7aed4f6 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:41:59 +0200 Subject: [PATCH 080/112] Update workflows/mhcquant.nf Co-authored-by: Gisela Gabernet --- workflows/mhcquant.nf | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 1d2693d3..ff491e1a 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -249,7 +249,10 @@ workflow MHCQUANT { } // Run comet database search - OPENMS_COMETADAPTER(OPENMS_THERMORAWFILEPARSER.out.mzml.mix(ch_mzml_file).join(ch_decoy_db, by:1, remainder:true)) + OPENMS_COMETADAPTER( + OPENMS_THERMORAWFILEPARSER.out.mzml + .mix(ch_mzml_file) + .join(ch_decoy_db, by:1, remainder:true)) ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out.version.first().ifEmpty(null)) // Index decoy and target hits From fcab188f79f7b48387d7015f80106dbeec6a9908 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar <71317334+marissaDubbelaar@users.noreply.github.com> Date: Tue, 6 Jul 2021 15:42:08 +0200 Subject: [PATCH 081/112] Update nextflow.config Co-authored-by: Gisela Gabernet --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 86f1d7e7..791b318c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -213,7 +213,7 @@ manifest { homePage = 'https://github.com/nf-core/mhcquant' description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' - nextflowVersion = '>=20.04.0' + nextflowVersion = '>=21.04.0' version = '2.0.0dev' } From 9a978396e3b6119f360b2dac8457ea875356fb39 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 6 Jul 2021 15:44:03 +0200 Subject: [PATCH 082/112] restructure local processes --- main.nf | 7 ++ modules/local/{process => }/functions.nf | 0 .../generate_proteins_from_vcf.nf | 4 +- .../{process => }/get_software_versions.nf | 0 .../{process => }/openms_cometadapter.nf | 4 +- .../{process => }/openms_decoydatabase.nf | 4 +- .../openms_falsediscoveryrate.nf | 4 +- .../openms_featurefinderidentification.nf | 4 +- .../openms_featurelinkerunlabeledkd.nf | 4 +- .../openms_idconflictresolver.nf | 4 +- .../local/{process => }/openms_idfilter.nf | 4 +- .../local/{process => }/openms_idmerger.nf | 4 +- .../openms_mapaligneridentification.nf | 4 +- .../{process => }/openms_maprttransformer.nf | 0 .../{process => }/openms_mztabexporter.nf | 4 +- .../{process => }/openms_peakpickerhires.nf | 4 +- .../{process => }/openms_peptideindexer.nf | 4 +- .../{process => }/openms_percolatoradapter.nf | 4 +- .../openms_psmfeatureextractor.nf | 4 +- modules/local/{process => }/openms_rtmodel.nf | 4 +- .../local/{process => }/openms_rtpredict.nf | 4 +- .../{process => }/openms_textexporter.nf | 4 +- .../openms_thermorawfileparser.nf | 4 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 4 +- ...postprocess_peptides_mhcnuggets_class_2.nf | 4 +- .../predict_neoepitopes_mhcflurry_class_1.nf | 4 +- .../predict_neoepitopes_mhcnuggets_class_2.nf | 4 +- .../predict_peptides_mhcflurry_class_1.nf | 4 +- .../predict_peptides_mhcnuggets_class_2.nf | 4 +- .../predict_possible_class_2_neoepitopes.nf | 6 +- .../predict_possible_neoepitopes.nf | 6 +- modules/local/{process => }/predict_psms.nf | 4 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 4 +- .../preprocess_peptides_mhcnuggets_class_2.nf | 6 +- .../resolve_found_class_2_neoepitopes.nf | 4 +- .../resolve_found_neoepitopes.nf | 4 +- .../local/{process => }/samplesheet_check.nf | 0 modules/local/subworkflow/input_check.nf | 2 +- .../refine_fdr_on_predicted_subset.nf | 12 +-- nextflow.config | 6 +- workflows/mhcquant.nf | 80 +++++++++---------- 41 files changed, 122 insertions(+), 119 deletions(-) rename modules/local/{process => }/functions.nf (100%) rename modules/local/{process => }/generate_proteins_from_vcf.nf (91%) rename modules/local/{process => }/get_software_versions.nf (100%) rename modules/local/{process => }/openms_cometadapter.nf (89%) rename modules/local/{process => }/openms_decoydatabase.nf (90%) rename modules/local/{process => }/openms_falsediscoveryrate.nf (83%) rename modules/local/{process => }/openms_featurefinderidentification.nf (87%) rename modules/local/{process => }/openms_featurelinkerunlabeledkd.nf (90%) rename modules/local/{process => }/openms_idconflictresolver.nf (89%) rename modules/local/{process => }/openms_idfilter.nf (90%) rename modules/local/{process => }/openms_idmerger.nf (88%) rename modules/local/{process => }/openms_mapaligneridentification.nf (88%) rename modules/local/{process => }/openms_maprttransformer.nf (100%) rename modules/local/{process => }/openms_mztabexporter.nf (90%) rename modules/local/{process => }/openms_peakpickerhires.nf (85%) rename modules/local/{process => }/openms_peptideindexer.nf (83%) rename modules/local/{process => }/openms_percolatoradapter.nf (89%) rename modules/local/{process => }/openms_psmfeatureextractor.nf (86%) rename modules/local/{process => }/openms_rtmodel.nf (86%) rename modules/local/{process => }/openms_rtpredict.nf (88%) rename modules/local/{process => }/openms_textexporter.nf (91%) rename modules/local/{process => }/openms_thermorawfileparser.nf (85%) rename modules/local/{process => }/postprocess_neoepitopes_mhcnuggets_class_2.nf (87%) rename modules/local/{process => }/postprocess_peptides_mhcnuggets_class_2.nf (87%) rename modules/local/{process => }/predict_neoepitopes_mhcflurry_class_1.nf (90%) rename modules/local/{process => }/predict_neoepitopes_mhcnuggets_class_2.nf (87%) rename modules/local/{process => }/predict_peptides_mhcflurry_class_1.nf (92%) rename modules/local/{process => }/predict_peptides_mhcnuggets_class_2.nf (90%) rename modules/local/{process => }/predict_possible_class_2_neoepitopes.nf (89%) rename modules/local/{process => }/predict_possible_neoepitopes.nf (89%) rename modules/local/{process => }/predict_psms.nf (91%) rename modules/local/{process => }/preprocess_neoepitopes_mhcnuggets_class_2.nf (88%) rename modules/local/{process => }/preprocess_peptides_mhcnuggets_class_2.nf (83%) rename modules/local/{process => }/resolve_found_class_2_neoepitopes.nf (91%) rename modules/local/{process => }/resolve_found_neoepitopes.nf (91%) rename modules/local/{process => }/samplesheet_check.nf (100%) diff --git a/main.nf b/main.nf index 9df97716..a84f7288 100644 --- a/main.nf +++ b/main.nf @@ -31,6 +31,13 @@ if (params.help) { def summary_params = Schema.params_summary_map(workflow, params, json_schema) log.info Schema.params_summary_log(workflow, params, json_schema) +//////////////////////////////////////////////////// +/* -- VALIDATE PARAMETERS -- */ +//////////////////////////////////////////////////// +if (params.validate_params) { + NfcoreSchema.validateParameters(params, json_schema, log) +} + //////////////////////////////////////////////////// /* -- PARAMETER CHECKS -- */ //////////////////////////////////////////////////// diff --git a/modules/local/process/functions.nf b/modules/local/functions.nf similarity index 100% rename from modules/local/process/functions.nf rename to modules/local/functions.nf diff --git a/modules/local/process/generate_proteins_from_vcf.nf b/modules/local/generate_proteins_from_vcf.nf similarity index 91% rename from modules/local/process/generate_proteins_from_vcf.nf rename to modules/local/generate_proteins_from_vcf.nf index db667fcf..7b2d1f07 100644 --- a/modules/local/process/generate_proteins_from_vcf.nf +++ b/modules/local/generate_proteins_from_vcf.nf @@ -21,10 +21,10 @@ process GENERATE_PROTEINS_FROM_VCF { } input: - tuple val(Sample), val(id), file(fasta_file), val(d), file(vcf_file) + tuple val(Sample), val(id), path(fasta_file), val(d), path(vcf_file) output: - tuple val("$id"), val("$Sample"), file("*_vcf.fasta"), emit: vcf_fasta + tuple val("$id"), val("$Sample"), path("*_vcf.fasta"), emit: vcf_fasta path "*.version.txt", emit: version when: diff --git a/modules/local/process/get_software_versions.nf b/modules/local/get_software_versions.nf similarity index 100% rename from modules/local/process/get_software_versions.nf rename to modules/local/get_software_versions.nf diff --git a/modules/local/process/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf similarity index 89% rename from modules/local/process/openms_cometadapter.nf rename to modules/local/openms_cometadapter.nf index 43bfc826..6f5dced1 100644 --- a/modules/local/process/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -22,11 +22,11 @@ process OPENMS_COMETADAPTER { input: // tuple val(meta), path(mzml), path(decoy) - tuple val(Sample), val(id), val(Condition), file(mzml_file), val(d), file(fasta_decoy) + tuple val(Sample), val(id), val(Condition), path(mzml_file), val(d), path(fasta_decoy) output: // tuple val(meta), path("*.idXML"), emit: idxml - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${Condition}_${id}.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf similarity index 90% rename from modules/local/process/openms_decoydatabase.nf rename to modules/local/openms_decoydatabase.nf index bdefa772..551ef249 100644 --- a/modules/local/process/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -13,10 +13,10 @@ process OPENMS_DECOYDATABASE { } input: - tuple val(id), val(Sample), file(fastafile) + tuple val(id), val(Sample), path(fastafile) output: - tuple val("$id"), val("$Sample"), file("${fastafile.baseName}_decoy.fasta"), emit: decoy + tuple val("$id"), val("$Sample"), path("${fastafile.baseName}_decoy.fasta"), emit: decoy path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf similarity index 83% rename from modules/local/process/openms_falsediscoveryrate.nf rename to modules/local/openms_falsediscoveryrate.nf index 194b075d..82e38d7f 100644 --- a/modules/local/process/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -13,10 +13,10 @@ process OPENMS_FALSEDISCOVERYRATE { } input: - tuple val(id), val(Sample), val(Condition), file(id_file_idx) + tuple val(id), val(Sample), val(Condition), path(id_file_idx) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf similarity index 87% rename from modules/local/process/openms_featurefinderidentification.nf rename to modules/local/openms_featurefinderidentification.nf index 0c63f6b1..d28611ca 100644 --- a/modules/local/process/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -17,10 +17,10 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { } input: - tuple val(Sample), val(id), val(Condition), file(id_file_quant_int), file(mzml_quant), val(all_ids), file(id_file_quant) + tuple val(Sample), val(id), val(Condition), path(id_file_quant_int), path(mzml_quant), val(all_ids), path(id_file_quant) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${id}.featureXML"), emit: featurexml + tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${id}.featureXML"), emit: featurexml path "*.version.txt", emit: version when: diff --git a/modules/local/process/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf similarity index 90% rename from modules/local/process/openms_featurelinkerunlabeledkd.nf rename to modules/local/openms_featurelinkerunlabeledkd.nf index cbf7893a..90c56576 100644 --- a/modules/local/process/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -16,10 +16,10 @@ process OPENMS_FEATURELINKERUNLABELEDKD { } input: - tuple val(id), val(Sample), val(Condition), file(features) + tuple val(id), val(Sample), val(Condition), path(features) output: - tuple val("$Sample"), file("${Sample}_all_features_merged.consensusXML"), emit: consensusxml + tuple val("$Sample"), path("${Sample}_all_features_merged.consensusXML"), emit: consensusxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf similarity index 89% rename from modules/local/process/openms_idconflictresolver.nf rename to modules/local/openms_idconflictresolver.nf index 57155051..90c0ea80 100644 --- a/modules/local/process/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -12,10 +12,10 @@ process OPENMS_IDCONFLICTRESOLVER { } input: - tuple val(Sample), file(consensus) + tuple val(Sample), path(consensus) output: - tuple val(Sample), file("${Sample}_resolved.consensusXML"), emit: consensusxml + tuple val(Sample), path("${Sample}_resolved.consensusXML"), emit: consensusxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_idfilter.nf b/modules/local/openms_idfilter.nf similarity index 90% rename from modules/local/process/openms_idfilter.nf rename to modules/local/openms_idfilter.nf index 733c7134..65b8f939 100644 --- a/modules/local/process/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -16,10 +16,10 @@ process OPENMS_IDFILTER { } input: - tuple val(id), val(Sample), val(Condition), file(id_file), file(peptide_filter) + tuple val(id), val(Sample), val(Condition), path(id_file), path(peptide_filter) output: - tuple val(id), val(Sample), val(Condition), file("*.idXML"), emit: idxml + tuple val(id), val(Sample), val(Condition), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_idmerger.nf b/modules/local/openms_idmerger.nf similarity index 88% rename from modules/local/process/openms_idmerger.nf rename to modules/local/openms_idmerger.nf index 69f01e47..6e55bfac 100644 --- a/modules/local/process/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -12,10 +12,10 @@ process OPENMS_IDMERGER { } input: - tuple val(id), val(Sample), val(Condition), file(ids_aligned) + tuple val(id), val(Sample), val(Condition), path(ids_aligned) output: - tuple val("$id"), val("$Sample"), val(Condition), file("*.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val(Condition), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf similarity index 88% rename from modules/local/process/openms_mapaligneridentification.nf rename to modules/local/openms_mapaligneridentification.nf index 416394cf..f802b906 100644 --- a/modules/local/process/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -14,10 +14,10 @@ process OPENMS_MAPALIGNERIDENTIFICATION { } input: - tuple val(id), val(Sample), val(Condition), file(id_names) + tuple val(id), val(Sample), val(Condition), path(id_names) output: - tuple val("$Sample"), file("*.trafoXML"), emit: trafoxml + tuple val("$Sample"), path("*.trafoXML"), emit: trafoxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf similarity index 100% rename from modules/local/process/openms_maprttransformer.nf rename to modules/local/openms_maprttransformer.nf diff --git a/modules/local/process/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf similarity index 90% rename from modules/local/process/openms_mztabexporter.nf rename to modules/local/openms_mztabexporter.nf index 537fb222..ed49a6fe 100644 --- a/modules/local/process/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -17,10 +17,10 @@ process OPENMS_MZTABEXPORTER { } input: - tuple val(id), val(Sample), val(Condition), file(mztab) + tuple val(id), val(Sample), val(Condition), path(mztab) output: - tuple val("$id"), val("$Sample"), file("*.mzTab"), emit: mztab + tuple val("$id"), val("$Sample"), path("*.mzTab"), emit: mztab path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf similarity index 85% rename from modules/local/process/openms_peakpickerhires.nf rename to modules/local/openms_peakpickerhires.nf index 91023ae5..7fc479f3 100644 --- a/modules/local/process/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -12,10 +12,10 @@ process OPENMS_PEAKPICKERHIRES { } input: - tuple val(id), val(Sample), val(Condition), file(mzml_file) + tuple val(id), val(Sample), val(Condition), path(mzml_file) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("*.mzML"), emit: mzml + tuple val("$id"), val("$Sample"), val("$Condition"), path("*.mzML"), emit: mzml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf similarity index 83% rename from modules/local/process/openms_peptideindexer.nf rename to modules/local/openms_peptideindexer.nf index 566c41ae..a68d7229 100644 --- a/modules/local/process/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -13,10 +13,10 @@ process OPENMS_PEPTIDEINDEXER { } input: - tuple val(Sample), val(id), val(Condition), file(id_file), val(d), file(fasta_decoy) + tuple val(Sample), val(id), val(Condition), path(id_file), val(d), path(fasta_decoy) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_${Condition}_${id}_idx.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${Condition}_${id}_idx.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf similarity index 89% rename from modules/local/process/openms_percolatoradapter.nf rename to modules/local/openms_percolatoradapter.nf index 0e6bafe6..7a881209 100644 --- a/modules/local/process/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -17,10 +17,10 @@ process OPENMS_PERCOLATORADAPTER { } input: - tuple val(id), val(Sample), val(Condition), file(psm_file) + tuple val(id), val(Sample), val(Condition), path(psm_file) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("*.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val("$Condition"), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf similarity index 86% rename from modules/local/process/openms_psmfeatureextractor.nf rename to modules/local/openms_psmfeatureextractor.nf index ed268fd1..548e011b 100644 --- a/modules/local/process/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -16,10 +16,10 @@ process OPENMS_PSMFEATUREEXTRACTOR { } input: - tuple val(id), val(Sample), val(Condition), file(id_file_merged) + tuple val(id), val(Sample), val(Condition), path(id_file_merged) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("${Sample}_all_ids_merged_psm.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_all_ids_merged_psm.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf similarity index 86% rename from modules/local/process/openms_rtmodel.nf rename to modules/local/openms_rtmodel.nf index 87834940..86c823a9 100644 --- a/modules/local/process/openms_rtmodel.nf +++ b/modules/local/openms_rtmodel.nf @@ -13,10 +13,10 @@ process OPENMS_RTMODEL { } input: - tuple val(id), val(Sample), file(rt_training_files) + tuple val(id), val(Sample), path(rt_training_files) output: - tuple val("$id"), val("$Sample"), file("*rt_training.txt"), file("*.paramXML"), file("*_training_trainset.txt"), emit: complete + tuple val("$id"), val("$Sample"), path("*rt_training.txt"), path("*.paramXML"), path("*_training_trainset.txt"), emit: complete path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf similarity index 88% rename from modules/local/process/openms_rtpredict.nf rename to modules/local/openms_rtpredict.nf index 0fd31c1a..5b4eb72e 100644 --- a/modules/local/process/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -17,10 +17,10 @@ process OPENMS_RTPREDICT { } input: - tuple val(id), val(Sample), file(file_rt_prediction), file(trained_rt_model), file(trained_rt_param), file(trained_rt_set) + tuple val(id), val(Sample), path(file_rt_prediction), path(trained_rt_model), path(trained_rt_param), path(trained_rt_set) output: - tuple val("$Sample"), file("${Sample}_id_files_for_rt_prediction_RTpredicted.csv"), emit: csv + tuple val("$Sample"), path("${Sample}_id_files_for_rt_prediction_RTpredicted.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_textexporter.nf b/modules/local/openms_textexporter.nf similarity index 91% rename from modules/local/process/openms_textexporter.nf rename to modules/local/openms_textexporter.nf index 82a18080..43a33e55 100644 --- a/modules/local/process/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -16,10 +16,10 @@ process OPENMS_TEXTEXPORTER { } input: - tuple val(Sample), file(consensus_resolved) + tuple val(Sample), path(consensus_resolved) output: - tuple val(Sample), file("${Sample}.csv"), emit: csv + tuple val(Sample), path("${Sample}.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/openms_thermorawfileparser.nf b/modules/local/openms_thermorawfileparser.nf similarity index 85% rename from modules/local/process/openms_thermorawfileparser.nf rename to modules/local/openms_thermorawfileparser.nf index 4ba5b419..b9cf5294 100644 --- a/modules/local/process/openms_thermorawfileparser.nf +++ b/modules/local/openms_thermorawfileparser.nf @@ -15,10 +15,10 @@ process OPENMS_THERMORAWFILEPARSER { } input: - tuple val(id), val(Sample), val(Condition), file(rawfile) + tuple val(id), val(Sample), val(Condition), path(rawfile) output: - tuple val("$id"), val("$Sample"), val("$Condition"), file("*.mzML"), emit: mzml + tuple val("$id"), val("$Sample"), val("$Condition"), path("*.mzML"), emit: mzml path "*.version.txt", emit: version script: diff --git a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf similarity index 87% rename from modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf rename to modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf index ed6a9ad3..23ff2d15 100644 --- a/modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -19,10 +19,10 @@ process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { input: - tuple val(Sample), val(id), file(neoepitopes), val(d), file(predicted_cl_2) + tuple val(Sample), val(id), path(neoepitopes), val(d), path(predicted_cl_2) output: - tuple val("$Sample"), file("*.csv"), emit: csv + tuple val("$Sample"), path("*.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/postprocess_peptides_mhcnuggets_class_2.nf similarity index 87% rename from modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf rename to modules/local/postprocess_peptides_mhcnuggets_class_2.nf index 6fe16c7d..ea9eea76 100644 --- a/modules/local/process/postprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/postprocess_peptides_mhcnuggets_class_2.nf @@ -18,10 +18,10 @@ process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { } input: - tuple val(Sample), val(id), file(predicted_peptides), val(d), file(peptide_to_geneID) + tuple val(Sample), val(id), path(predicted_peptides), val(d), path(peptide_to_geneID) output: - tuple val("$Sample"), file('*.csv'), emit: csv + tuple val("$Sample"), path('*.csv'), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/predict_neoepitopes_mhcflurry_class_1.nf similarity index 90% rename from modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf rename to modules/local/predict_neoepitopes_mhcflurry_class_1.nf index da1de2e4..7dddd4c9 100644 --- a/modules/local/process/predict_neoepitopes_mhcflurry_class_1.nf +++ b/modules/local/predict_neoepitopes_mhcflurry_class_1.nf @@ -17,10 +17,10 @@ process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { input: - tuple val(Sample), val(id), val(allotypes), val(d), file(neoepitopes) + tuple val(Sample), val(id), val(allotypes), val(d), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("*_${Sample}_predicted_neoepitopes_class_1.csv"), emit: csv + tuple val("$id"), val("$Sample"), path("*_${Sample}_predicted_neoepitopes_class_1.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf similarity index 87% rename from modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf rename to modules/local/predict_neoepitopes_mhcnuggets_class_2.nf index 806b9f75..b5d666cf 100644 --- a/modules/local/process/predict_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf @@ -14,10 +14,10 @@ process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { } input: - tuple val(Sample), val(id), file(preprocessed_neoepitopes), val(d), val(cl_2_alleles) + tuple val(Sample), val(id), path(preprocessed_neoepitopes), val(d), val(cl_2_alleles) output: - tuple val("$id"), val("$Sample"), file("*_predicted_neoepitopes_class_2"), emit: csv + tuple val("$id"), val("$Sample"), path("*_predicted_neoepitopes_class_2"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_peptides_mhcflurry_class_1.nf b/modules/local/predict_peptides_mhcflurry_class_1.nf similarity index 92% rename from modules/local/process/predict_peptides_mhcflurry_class_1.nf rename to modules/local/predict_peptides_mhcflurry_class_1.nf index 820b0d02..190294b3 100644 --- a/modules/local/process/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/predict_peptides_mhcflurry_class_1.nf @@ -19,10 +19,10 @@ process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { } input: - tuple val(Sample), val(id), file(mztab_file), val(d), val(class_1_alleles) + tuple val(Sample), val(id), path(mztab_file), val(d), val(class_1_alleles) output: - tuple val("$Sample"), file("*predicted_peptides_class_1.csv"), emit: csv + tuple val("$Sample"), path("*predicted_peptides_class_1.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf b/modules/local/predict_peptides_mhcnuggets_class_2.nf similarity index 90% rename from modules/local/process/predict_peptides_mhcnuggets_class_2.nf rename to modules/local/predict_peptides_mhcnuggets_class_2.nf index f8fe0187..6671b192 100644 --- a/modules/local/process/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/predict_peptides_mhcnuggets_class_2.nf @@ -16,10 +16,10 @@ process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { } input: - tuple val(Sample), val(id), file(preprocessed_peptides), val(d), val(class_2_alleles) + tuple val(Sample), val(id), path(preprocessed_peptides), val(d), val(class_2_alleles) output: - tuple val("$id"), val("$Sample"), file("*_predicted_peptides_class_2"), emit: csv + tuple val("$id"), val("$Sample"), path("*_predicted_peptides_class_2"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_possible_class_2_neoepitopes.nf b/modules/local/predict_possible_class_2_neoepitopes.nf similarity index 89% rename from modules/local/process/predict_possible_class_2_neoepitopes.nf rename to modules/local/predict_possible_class_2_neoepitopes.nf index 2308f33e..42cbf67d 100644 --- a/modules/local/process/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/predict_possible_class_2_neoepitopes.nf @@ -20,11 +20,11 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { } input: - tuple val(id), val(Sample), val(alleles_II), file(vcf_file) + tuple val(id), val(Sample), val(alleles_II), path(vcf_file) output: - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv"), emit: csv - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt"), emit: txt + tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.csv"), emit: csv + tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.txt"), emit: txt path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf similarity index 89% rename from modules/local/process/predict_possible_neoepitopes.nf rename to modules/local/predict_possible_neoepitopes.nf index b071d46d..21a76c17 100644 --- a/modules/local/process/predict_possible_neoepitopes.nf +++ b/modules/local/predict_possible_neoepitopes.nf @@ -21,11 +21,11 @@ process PREDICT_POSSIBLE_NEOEPITOPES { } input: - tuple val(id), val(Sample), val(alleles), file(vcf_file) + tuple val(id), val(Sample), val(alleles), path(vcf_file) output: - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.csv"), emit: csv - tuple val("id"), val("$Sample"), file("${Sample}_vcf_neoepitopes.txt"), emit: txt + tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.csv"), emit: csv + tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.txt"), emit: txt path "*.version.txt", emit: version script: diff --git a/modules/local/process/predict_psms.nf b/modules/local/predict_psms.nf similarity index 91% rename from modules/local/process/predict_psms.nf rename to modules/local/predict_psms.nf index a02640fb..b3000cc8 100644 --- a/modules/local/process/predict_psms.nf +++ b/modules/local/predict_psms.nf @@ -16,10 +16,10 @@ process PREDICT_PSMS { } input: - tuple val(Sample), val(id), file(perc_mztab_file), file(psm_mztab_file), val(d), val(allotypes_refine) + tuple val(Sample), val(id), path(perc_mztab_file), path(psm_mztab_file), val(d), val(allotypes_refine) output: - tuple val("$id"), val("$Sample"), file("${Sample}_peptide_filter.idXML"), emit: idxml + tuple val("$id"), val("$Sample"), path("${Sample}_peptide_filter.idXML"), emit: idxml path "*.version.txt", emit: version script: diff --git a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf similarity index 88% rename from modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf rename to modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf index 5908dab4..9a822f2b 100644 --- a/modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -14,10 +14,10 @@ process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { } input: - tuple val(id), val(Sample), file(neoepitopes) + tuple val(id), val(Sample), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_mhcnuggets_preprocessed"), emit: preprocessed + tuple val("$id"), val("$Sample"), path("${Sample}_mhcnuggets_preprocessed"), emit: preprocessed path "*.version.txt", emit: version script: diff --git a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/preprocess_peptides_mhcnuggets_class_2.nf similarity index 83% rename from modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf rename to modules/local/preprocess_peptides_mhcnuggets_class_2.nf index 2667e62c..31ab6651 100644 --- a/modules/local/process/preprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/preprocess_peptides_mhcnuggets_class_2.nf @@ -14,11 +14,11 @@ process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { } input: - tuple val(id), val(Sample), file(mztab_file) + tuple val(id), val(Sample), path(mztab_file) output: - tuple val("$id"), val("$Sample"), file("${Sample}_preprocessed_mhcnuggets_peptides"), emit: preprocessed - tuple val("$id"), val("$Sample"), file('peptide_to_geneID'), emit: geneID + tuple val("$id"), val("$Sample"), path("${Sample}_preprocessed_mhcnuggets_peptides"), emit: preprocessed + tuple val("$id"), val("$Sample"), path('peptide_to_geneID'), emit: geneID path "*.version.txt", emit: version script: diff --git a/modules/local/process/resolve_found_class_2_neoepitopes.nf b/modules/local/resolve_found_class_2_neoepitopes.nf similarity index 91% rename from modules/local/process/resolve_found_class_2_neoepitopes.nf rename to modules/local/resolve_found_class_2_neoepitopes.nf index 9f588676..765a949d 100644 --- a/modules/local/process/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/resolve_found_class_2_neoepitopes.nf @@ -21,10 +21,10 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { } input: - tuple val(id), val(Sample), file(mztab), file(neoepitopes) + tuple val(id), val(Sample), path(mztab), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_2.csv"), emit: csv + tuple val("$id"), val("$Sample"), path("${Sample}_found_neoepitopes_class_2.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf similarity index 91% rename from modules/local/process/resolve_found_neoepitopes.nf rename to modules/local/resolve_found_neoepitopes.nf index 554ee78a..8a35374a 100644 --- a/modules/local/process/resolve_found_neoepitopes.nf +++ b/modules/local/resolve_found_neoepitopes.nf @@ -21,10 +21,10 @@ process RESOLVE_FOUND_NEOEPITOPES { } input: - tuple val(id), val(Sample), file(mztab), file(neoepitopes) + tuple val(id), val(Sample), path(mztab), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), file("${Sample}_found_neoepitopes_class_1.csv"), emit: csv + tuple val("$id"), val("$Sample"), path("${Sample}_found_neoepitopes_class_1.csv"), emit: csv path "*.version.txt", emit: version script: diff --git a/modules/local/process/samplesheet_check.nf b/modules/local/samplesheet_check.nf similarity index 100% rename from modules/local/process/samplesheet_check.nf rename to modules/local/samplesheet_check.nf diff --git a/modules/local/subworkflow/input_check.nf b/modules/local/subworkflow/input_check.nf index 7ec19bbe..08d8b0a0 100644 --- a/modules/local/subworkflow/input_check.nf +++ b/modules/local/subworkflow/input_check.nf @@ -6,7 +6,7 @@ params.options = [:] include { SAMPLESHEET_CHECK; - get_samplesheet_paths } from '../process/samplesheet_check' addParams( options: params.options ) + get_samplesheet_paths } from '../samplesheet_check' addParams( options: params.options ) workflow INPUT_CHECK { take: diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index bd359604..e1bdbcda 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -18,12 +18,12 @@ def filter_refined_qvalue_options = params.filter_options.clone() filter_psms_options.suffix = "pred_filtered" filter_refined_qvalue_options.suffix = "perc_subset_filtered" -include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged_psm_perc_filtered" ] ) -include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../process/openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged" ] ) -include { PREDICT_PSMS } from '../process/predict_psms' addParams( options: [:] ) -include { OPENMS_PERCOLATORADAPTER } from '../process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../process/openms_idfilter' addParams( options: filter_psms_options ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../process/openms_idfilter' addParams( options: filter_refined_qvalue_options ) +include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged_psm_perc_filtered" ] ) +include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../openms_mztabexporter' addParams( options: [ suffix: "all_ids_merged" ] ) +include { PREDICT_PSMS } from '../predict_psms' addParams( options: [:] ) +include { OPENMS_PERCOLATORADAPTER } from '../openms_percolatoradapter' addParams( options: percolator_adapter_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../openms_idfilter' addParams( options: filter_psms_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../openms_idfilter' addParams( options: filter_refined_qvalue_options ) diff --git a/nextflow.config b/nextflow.config index e6af3cf9..09ea6267 100644 --- a/nextflow.config +++ b/nextflow.config @@ -106,10 +106,6 @@ params { custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" } -// Container slug. Stable releases should specify release tag! -// Developmental code should specify :dev -process.container = 'nfcore/mhcquant:2.0.0' - // Load base.config by default for all pipelines includeConfig 'conf/base.config' @@ -214,7 +210,7 @@ manifest { description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' nextflowVersion = '>=20.04.0' - version = '2.0.0' + version = '2.0.0dev' } // Function to ensure that resource requirements don't go beyond diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 40db7c60..77e56002 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -141,55 +141,55 @@ id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" -include { hasExtension } from '../modules/local/process/functions' +include { hasExtension } from '../modules/local/functions' // include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) -include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/process/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) -include { OPENMS_DECOYDATABASE } from '../modules/local/process/openms_decoydatabase' addParams( options: [:] ) -include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/process/openms_thermorawfileparser' addParams( options: [:] ) -include { OPENMS_PEAKPICKERHIRES } from '../modules/local/process/openms_peakpickerhires' addParams( options: [:] ) -include { OPENMS_COMETADAPTER } from '../modules/local/process/openms_cometadapter' addParams( options: openms_comet_adapter_options ) -include { OPENMS_PEPTIDEINDEXER } from '../modules/local/process/openms_peptideindexer' addParams( options: [:] ) -include { OPENMS_FALSEDISCOVERYRATE } from '../modules/local/process/openms_falsediscoveryrate' addParams( options: [:] ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from '../modules/local/process/openms_idfilter' addParams( options: id_filter_for_alignment_options ) -include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/process/openms_idfilter' addParams( options: id_filter_qvalue_options ) -include { OPENMS_MAPALIGNERIDENTIFICATION } from '../modules/local/process/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) +include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) +include { OPENMS_DECOYDATABASE } from '../modules/local/openms_decoydatabase' addParams( options: [:] ) +include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/openms_thermorawfileparser' addParams( options: [:] ) +include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' addParams( options: [:] ) +include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' addParams( options: openms_comet_adapter_options ) +include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' addParams( options: [:] ) +include { OPENMS_FALSEDISCOVERYRATE } from '../modules/local/openms_falsediscoveryrate' addParams( options: [:] ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from '../modules/local/openms_idfilter' addParams( options: id_filter_for_alignment_options ) +include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' addParams( options: id_filter_qvalue_options ) +include { OPENMS_MAPALIGNERIDENTIFICATION } from '../modules/local/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) include { OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML - OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from '../modules/local/process/openms_maprttransformer' addParams( options: [:] ) + OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from '../modules/local/openms_maprttransformer' addParams( options: [:] ) -include { OPENMS_IDMERGER } from '../modules/local/process/openms_idmerger' addParams( options: [:] ) -include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/process/openms_psmfeatureextractor' addParams( options: [:] ) -include { OPENMS_PERCOLATORADAPTER } from '../modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_options ) -include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from '../modules/local/process/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) +include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' addParams( options: [:] ) +include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' addParams( options: [:] ) +include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' addParams( options: percolator_adapter_options ) +include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from '../modules/local/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) include { REFINE_FDR_ON_PREDICTED_SUBSET } from '../modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options, filter_options: id_filter_options, whitelist_filter_options: id_filter_whitelist_options) -include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../modules/local/process/openms_featurefinderidentification' addParams( options: [:] ) -include { OPENMS_FEATURELINKERUNLABELEDKD } from '../modules/local/process/openms_featurelinkerunlabeledkd' addParams( options: [:] ) -include { OPENMS_IDCONFLICTRESOLVER } from '../modules/local/process/openms_idconflictresolver' addParams( options: [:] ) -include { OPENMS_TEXTEXPORTER } from '../modules/local/process/openms_textexporter' addParams( options: [:] ) -include { OPENMS_MZTABEXPORTER } from '../modules/local/process/openms_mztabexporter' addParams( options: [:] ) - -include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from '../modules/local/process/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) -include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_POSSIBLE_NEOEPITOPES } from '../modules/local/process/predict_possible_neoepitopes' addParams( options: [:] ) -include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from '../modules/local/process/predict_possible_class_2_neoepitopes' addParams( options: [:] ) -include { RESOLVE_FOUND_NEOEPITOPES } from '../modules/local/process/resolve_found_neoepitopes' addParams( options: [:] ) -include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from '../modules/local/process/resolve_found_class_2_neoepitopes' addParams( options: [:] ) -include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from '../modules/local/process/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) -include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) -include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/process/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) - -include { OPENMS_RTMODEL } from '../modules/local/process/openms_rtmodel' addParams( options: [:] ) -include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from '../modules/local/process/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) -include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from '../modules/local/process/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) - -include { GET_SOFTWARE_VERSIONS } from '../modules/local/process/get_software_versions' addParams( options: [publish_files : ['csv':'']] ) +include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../modules/local/openms_featurefinderidentification' addParams( options: [:] ) +include { OPENMS_FEATURELINKERUNLABELEDKD } from '../modules/local/openms_featurelinkerunlabeledkd' addParams( options: [:] ) +include { OPENMS_IDCONFLICTRESOLVER } from '../modules/local/openms_idconflictresolver' addParams( options: [:] ) +include { OPENMS_TEXTEXPORTER } from '../modules/local/openms_textexporter' addParams( options: [:] ) +include { OPENMS_MZTABEXPORTER } from '../modules/local/openms_mztabexporter' addParams( options: [:] ) + +include { PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 } from '../modules/local/predict_peptides_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/preprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/predict_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 } from '../modules/local/postprocess_peptides_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_POSSIBLE_NEOEPITOPES } from '../modules/local/predict_possible_neoepitopes' addParams( options: [:] ) +include { PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES } from '../modules/local/predict_possible_class_2_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_NEOEPITOPES } from '../modules/local/resolve_found_neoepitopes' addParams( options: [:] ) +include { RESOLVE_FOUND_CLASS_2_NEOEPITOPES } from '../modules/local/resolve_found_class_2_neoepitopes' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 } from '../modules/local/predict_neoepitopes_mhcflurry_class_1' addParams( options: [:] ) +include { PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/preprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/predict_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) +include { POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 } from '../modules/local/postprocess_neoepitopes_mhcnuggets_class_2' addParams( options: [:] ) + +include { OPENMS_RTMODEL } from '../modules/local/openms_rtmodel' addParams( options: [:] ) +include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from '../modules/local/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) +include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from '../modules/local/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) + +include { GET_SOFTWARE_VERSIONS } from '../modules/local/get_software_versions' addParams( options: [publish_files : ['csv':'']] ) //////////////////////////////////////////////////// /* -- CREATE CHANNELS -- */ From 1062dee7fc52e557a61e43c3fb0562c5c5eb9d4c Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 6 Jul 2021 16:21:17 +0200 Subject: [PATCH 083/112] resolved linting issue --- README.md | 4 ++-- nextflow.config | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 08e84dbb..df4296f4 100644 --- a/README.md +++ b/README.md @@ -4,7 +4,7 @@ [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions) -[![Nextflow](https://img.shields.io/badge/nextflow-%E2%89%A520.04.0-brightgreen.svg)](https://www.nextflow.io/) +[![Nextflow](https://img.shields.io/badge/nextflow-%E2%89%A521.04.0-brightgreen.svg)](https://www.nextflow.io/) [![install with bioconda](https://img.shields.io/badge/install%20with-bioconda-brightgreen.svg)](https://bioconda.github.io/) [![Docker](https://img.shields.io/docker/automated/nfcore/mhcquant.svg)](https://hub.docker.com/r/nfcore/mhcquant) @@ -25,7 +25,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io), a workflow tool ## Quick Start -1. Install [`nextflow`](https://nf-co.re/usage/installation) (`>=20.04.0`) +1. Install [`nextflow`](https://nf-co.re/usage/installation) (`>=21.04.0`) 2. Install any of [`Docker`](https://docs.docker.com/engine/installation/), [`Singularity`](https://www.sylabs.io/guides/3.0/user-guide/), [`Podman`](https://podman.io/), [`Shifter`](https://nersc.gitlab.io/development/shifter/how-to-use/) or [`Charliecloud`](https://hpc.github.io/charliecloud/) for full pipeline reproducibility _(please only use [`Conda`](https://conda.io/miniconda.html) as a last resort; see [docs](https://nf-co.re/usage/configuration#basic-configuration-profiles))_ diff --git a/nextflow.config b/nextflow.config index 09ea6267..11090a83 100644 --- a/nextflow.config +++ b/nextflow.config @@ -209,7 +209,7 @@ manifest { homePage = 'https://github.com/nf-core/mhcquant' description = 'Identify and quantify peptides from mass spectrometry raw data' mainScript = 'main.nf' - nextflowVersion = '>=20.04.0' + nextflowVersion = '>=21.04.0' version = '2.0.0dev' } From 1506168b075b43a9f182431efeec3da3aaa5198a Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 6 Jul 2021 16:23:36 +0200 Subject: [PATCH 084/112] resolved linting issue --- .github/workflows/ci.yml | 45 ++++++++++++++++++++++------------------ 1 file changed, 25 insertions(+), 20 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 9cbe3559..a6ac33d7 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -23,28 +23,11 @@ jobs: strategy: matrix: # Nextflow versions: check pipeline minimum and current latest - nxf_ver: ['20.04.0', '21.03.0-edge'] + nxf_ver: ["21.04.0", ""] steps: - name: Check out pipeline code uses: actions/checkout@v2 - - name: Check if Dockerfile or Conda environment changed - uses: technote-space/get-diff-action@v4 - with: - FILES: | - Dockerfile - environment.yml - - - name: Build new docker image - if: env.MATCHED_FILES - run: docker build --no-cache . -t nfcore/mhcquant:2.0.0 - - - name: Pull docker image - if: ${{ !env.MATCHED_FILES }} - run: | - docker pull nfcore/mhcquant:dev - docker tag nfcore/mhcquant:dev nfcore/mhcquant:2.0.0 - - name: Install Nextflow env: CAPSULE_LOG: none @@ -56,6 +39,28 @@ jobs: run: | nextflow run ${GITHUB_WORKSPACE} -profile test,docker - - name: Run pipeline with additional params + test_additional_params: + name: Run pipeline with additional params + # Only run on push if this is the nf-core dev branch (merged PRs) + if: ${{ github.event_name != 'push' || (github.event_name == 'push' && github.repository == 'nf-core/mhcquant') }} + runs-on: ubuntu-latest + env: + NXF_VER: ${{ matrix.nxf_ver }} + NXF_ANSI_LOG: false + strategy: + matrix: + parameters: + - "--predict_class_1" + - "--predict_class_2" + - "--predict_RT" + steps: + - name: Check out pipeline code + uses: actions/checkout@v2 + + - name: Install Nextflow + run: | + wget -qO- get.nextflow.io | bash + sudo mv nextflow /usr/local/bin/ + - name: Run pipeline with STAR and various parameters run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT \ No newline at end of file + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --aligner star_salmon ${{ matrix.parameters }} \ No newline at end of file From f29a43a4c5e530c7b2d788ad4038182c760b9400 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 7 Jul 2021 08:33:48 +0200 Subject: [PATCH 085/112] resolved linting issue --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7d26a868..3e72d325 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -63,4 +63,4 @@ jobs: sudo mv nextflow /usr/local/bin/ - name: Run pipeline with STAR and various parameters run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker --aligner star_salmon ${{ matrix.parameters }} + nextflow run ${GITHUB_WORKSPACE} -profile test,docker ${{ matrix.parameters }} From c5caedb3ae7a58f63cf4b4dd1287a473bc0cee82 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 7 Jul 2021 08:38:52 +0200 Subject: [PATCH 086/112] change run name --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 3e72d325..d3e5caa5 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -61,6 +61,6 @@ jobs: run: | wget -qO- get.nextflow.io | bash sudo mv nextflow /usr/local/bin/ - - name: Run pipeline with STAR and various parameters + - name: Run pipeline with additional params run: | nextflow run ${GITHUB_WORKSPACE} -profile test,docker ${{ matrix.parameters }} From d61db08a29daa4e6ef64b23038d7801d7023acd0 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 7 Jul 2021 09:56:25 +0200 Subject: [PATCH 087/112] resolve idfilter conflict --- .github/workflows/ci.yml | 8 +------- modules/local/openms_idfilter.nf | 2 +- workflows/mhcquant.nf | 4 +--- 3 files changed, 3 insertions(+), 11 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index d3e5caa5..8bdbcb6c 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -47,12 +47,6 @@ jobs: env: NXF_VER: ${{ matrix.nxf_ver }} NXF_ANSI_LOG: false - strategy: - matrix: - parameters: - - "--predict_class_1" - - "--predict_class_2" - - "--predict_RT" steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -63,4 +57,4 @@ jobs: sudo mv nextflow /usr/local/bin/ - name: Run pipeline with additional params run: | - nextflow run ${GITHUB_WORKSPACE} -profile test,docker ${{ matrix.parameters }} + nextflow run ${GITHUB_WORKSPACE} -profile test,docker --predict_class_1 --predict_class_2 --predict_RT diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 65b8f939..7f1ecc78 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -16,7 +16,7 @@ process OPENMS_IDFILTER { } input: - tuple val(id), val(Sample), val(Condition), path(id_file), path(peptide_filter) + tuple val(id), val(Sample), val(Condition), path(id_file), file(peptide_filter) output: tuple val(id), val(Sample), val(Condition), path("*.idXML"), emit: idxml diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index c520d37b..a6a4c53a 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -26,8 +26,6 @@ Channel.from( sample_sheet ) // .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])] } .set { ch_samples_from_sheet } -ch_samples_from_sheet.view() - // Checks whether the extentions of the files are known ch_samples_from_sheet.branch { raw: hasExtension(it[3], 'raw') @@ -263,7 +261,7 @@ workflow MHCQUANT { OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) // Filter fdr for id based alignment OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml - .flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) + .flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) // Compute alignment rt transformation OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml .groupTuple(by: 1)) From 48851f2858b280cc5b6b0d558f4bd1490b9f2c61 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 7 Jul 2021 10:25:30 +0200 Subject: [PATCH 088/112] resolve the problem with using only the --predict_RT parameter --- workflows/mhcquant.nf | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index a6a4c53a..005cc336 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -357,10 +357,13 @@ workflow MHCQUANT { PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) // Predict all possible neoepitopes from vcf PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) + ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_NEOEPITOPES.out[0] // Resolve found neoepitopes - RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(ch_predicted_possible_neoepitopes, by:[0,1], remainder:true)) } - } + } else { + ch_predicted_possible_neoepitopes = Channel.empty() + } if ( params.predict_class_2 ) { // Preprocess found peptides for MHCNuggets prediction class 2 @@ -373,8 +376,9 @@ workflow MHCQUANT { if ( params.include_proteins_from_vcf ) { // Predict all possible class 2 neoepitopes from vcf PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) + ch_predicted_possible_neoepitopes_II = PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0] // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0], by:[0,1], remainder:true)) + RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(ch_predicted_possible_neoepitopes_II, by:[0,1], remainder:true)) // Preprocess resolved neoepitopes in a format that MHCNuggets understands PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) // Predict class 2 MHCNuggets @@ -390,6 +394,8 @@ workflow MHCQUANT { // Add the information to software versions ch_software_versions = ch_software_versions.mix(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.version.first().ifEmpty(null)) } + } else { + ch_predicted_possible_neoepitopes_II = Channel.empty() } ////////////////////////////////////////////////////////////////////////////////////////////// @@ -399,7 +405,7 @@ workflow MHCQUANT { // Retention Times Predictor Found Peptides OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0,1])) // Retention Times Predictor possible Neoepitopes - OPENMS_RTPREDICT_NEOEPITOPES(PREDICT_POSSIBLE_NEOEPITOPES.out[1].mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[1]).join(OPENMS_RTMODEL.out.complete, by:[0,1])) + OPENMS_RTPREDICT_NEOEPITOPES(ch_predicted_possible_neoepitopes.mix(ch_predicted_possible_neoepitopes_II).join(OPENMS_RTMODEL.out.complete, by:[0,1])) } /* From 55d73010a4b063ef6c4f829c4cd38a6b6c7568ca Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 8 Jul 2021 16:00:38 +0200 Subject: [PATCH 089/112] small changes mhcquant.nf --- workflows/mhcquant.nf | 8 +++----- 1 file changed, 3 insertions(+), 5 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 005cc336..3f3ea219 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -348,6 +348,7 @@ workflow MHCQUANT { ////////////////////////////////////////////////////////////////////////////////////////////// // TODO: Replacement of custom scripts with epytope + ch_predicted_possible_neoepitopes = Channel.empty() if ( params.predict_class_1 ) { // If specified predict peptides using MHCFlurry PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) @@ -361,10 +362,9 @@ workflow MHCQUANT { // Resolve found neoepitopes RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(ch_predicted_possible_neoepitopes, by:[0,1], remainder:true)) } - } else { - ch_predicted_possible_neoepitopes = Channel.empty() } + ch_predicted_possible_neoepitopes_II = Channel.empty() if ( params.predict_class_2 ) { // Preprocess found peptides for MHCNuggets prediction class 2 PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) @@ -394,12 +394,10 @@ workflow MHCQUANT { // Add the information to software versions ch_software_versions = ch_software_versions.mix(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.version.first().ifEmpty(null)) } - } else { - ch_predicted_possible_neoepitopes_II = Channel.empty() } ////////////////////////////////////////////////////////////////////////////////////////////// - if ( params.predict_RT ) { + if ( params.predict_RT ) { // Train Retention Times Predictor OPENMS_RTMODEL(filter_q_value) // Retention Times Predictor Found Peptides From ca24b98237c812b3c1b5015760764900a9fee98d Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 22 Jul 2021 16:01:25 +0200 Subject: [PATCH 090/112] metadata as a Groovy Linkedhashmap object --- bin/check_samplesheet.py | 50 ++-- modules/local/generate_proteins_from_vcf.nf | 14 +- modules/local/openms_cometadapter.nf | 28 +- modules/local/openms_decoydatabase.nf | 13 +- modules/local/openms_falsediscoveryrate.nf | 13 +- .../openms_featurefinderidentification.nf | 19 +- .../local/openms_featurelinkerunlabeledkd.nf | 22 +- modules/local/openms_idconflictresolver.nf | 10 +- modules/local/openms_idfilter.nf | 13 +- modules/local/openms_idmerger.nf | 12 +- .../local/openms_mapaligneridentification.nf | 13 +- modules/local/openms_maprttransformer.nf | 22 +- modules/local/openms_mztabexporter.nf | 10 +- modules/local/openms_peakpickerhires.nf | 12 +- modules/local/openms_peptideindexer.nf | 13 +- modules/local/openms_percolatoradapter.nf | 12 +- modules/local/openms_psmfeatureextractor.nf | 12 +- modules/local/openms_rtmodel.nf | 14 +- modules/local/openms_rtpredict.nf | 28 +- modules/local/openms_textexporter.nf | 10 +- modules/local/openms_thermorawfileparser.nf | 15 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 8 +- ...postprocess_peptides_mhcnuggets_class_2.nf | 11 +- .../predict_neoepitopes_mhcflurry_class_1.nf | 9 +- .../predict_neoepitopes_mhcnuggets_class_2.nf | 17 +- .../predict_peptides_mhcflurry_class_1.nf | 11 +- .../predict_peptides_mhcnuggets_class_2.nf | 12 +- .../predict_possible_class_2_neoepitopes.nf | 12 +- modules/local/predict_possible_neoepitopes.nf | 13 +- modules/local/predict_psms.nf | 11 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 11 +- .../preprocess_peptides_mhcnuggets_class_2.nf | 13 +- .../resolve_found_class_2_neoepitopes.nf | 11 +- modules/local/resolve_found_neoepitopes.nf | 13 +- modules/local/samplesheet_check.nf | 5 +- .../refine_fdr_on_predicted_subset.nf | 20 +- nextflow.config | 2 +- workflows/mhcquant.nf | 250 ++++++++++-------- 38 files changed, 450 insertions(+), 334 deletions(-) diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index f8363e52..d2feb36a 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -62,7 +62,6 @@ def check_samplesheet(file_in, file_out): ## Check sample entries for line in fin: lspl = [x.strip().strip('"') for x in line.strip().split("\t")] - ## Check valid number of columns per row if len(lspl) < len(HEADER): print_error( @@ -80,13 +79,15 @@ def check_samplesheet(file_in, file_out): ## Check sample name entries ident, sample, condition, filename = lspl[: len(HEADER)] - + # sample, condition, filename = lspl[1: len(HEADER)] + ## Check replicate entry is integer if not ident.isdigit(): - print_error("ID not an integer!", "Line", line) - ident = int(ident) + ident = int(ident) + + # identifier = sample + "_" + condition + "_" + ident + identifier = ident - # sample, replicate, fastq_1, fastq_2 = lspl[: len(HEADER)] for strCon in [sample, condition]: if strCon: if strCon.find(" ") != -1: @@ -98,40 +99,37 @@ def check_samplesheet(file_in, file_out): if filename: if filename.find(" ") != -1: print_error("FastQ file contains spaces!", "Line", line) + if not filename.endswith(".raw") and not filename.endswith(".mzML"): print_error( - "FastQ file does not have extension '.raw' or '.fmzML'!", + "FastQ file does not have extension '.raw' or '.mzML'!", "Line", line, ) - - sample_info = [filename] - - if condition not in sample_run_dict: - sample_run_dict[condition] = {} - if sample not in sample_run_dict[condition]: - sample_run_dict[condition][sample] = [sample_info] - else: - if sample_info in sample_run_dict[condition][sample]: - print_error("Samplesheet contains duplicate rows!", "Line", line) + elif filename.endswith(".raw"): + sample_info = [sample, condition, filename, "raw"] + elif filename.lower().endswith(".mzml"): + sample_info = [sample, condition, filename, "mzml"] + + ## Create sample mapping dictionary = {sample: [[ single_end, fastq_1, fastq_2, strandedness ]]} + if sample not in sample_run_dict: + sample_run_dict[identifier] = [sample_info] else: - sample_run_dict[condition][sample].append(sample_info) + if sample_info in sample_run_dict[identifier]: + print_error("Samplesheet contains duplicate rows!", "Line", line) + else: + sample_run_dict[identifier].append(sample_info) ## Write validated samplesheet with appropriate columns if len(sample_run_dict) > 0: out_dir = os.path.dirname(file_out) make_dir(out_dir) with open(file_out, "w") as fout: + fout.write("\t".join(["ID", "Sample", "Condition", "Filename", "FileExt"]) + "\n") - fout.write("\t".join(["ID", "Filename"]) + "\n") - for condition in sorted(sample_run_dict.keys()): - for sample in sorted(sample_run_dict[condition].keys()): - ## Write to file - for idx, sample_info in enumerate(sample_run_dict[condition][sample]): - # sample_id = "{}_{}_{}".format(idx + 1, sample, condition) - sample_id = "{}_{}".format(sample, condition) - fout.write("\t".join([sample_id] + sample_info) + "\n") - + for sample in sorted(sample_run_dict.keys()): + for idx, val in enumerate(sample_run_dict[sample]): + fout.write("\t".join([sample] + val) + "\n") def main(args=None): args = parse_args(args) diff --git a/modules/local/generate_proteins_from_vcf.nf b/modules/local/generate_proteins_from_vcf.nf index 7b2d1f07..ef4f4a25 100644 --- a/modules/local/generate_proteins_from_vcf.nf +++ b/modules/local/generate_proteins_from_vcf.nf @@ -2,12 +2,11 @@ include { initOptions; saveFiles } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' -//TODO: combine in a subflow --> when needs to be removed process GENERATE_PROTEINS_FROM_VCF { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -21,18 +20,17 @@ process GENERATE_PROTEINS_FROM_VCF { } input: - tuple val(Sample), val(id), path(fasta_file), val(d), path(vcf_file) + tuple val(meta), path(fasta), path(vcf) output: - tuple val("$id"), val("$Sample"), path("*_vcf.fasta"), emit: vcf_fasta + tuple val(meta), path("*_vcf.fasta"), emit: vcf_fasta path "*.version.txt", emit: version - when: - params.include_proteins_from_vcf - script: + def prefix = options.suffix ? "${fasta.baseName}_${options.suffix}" : "${fasta.baseName}_added_vcf" + """ - variants2fasta.py -v ${vcf_file} -f ${fasta_file} -o ${Sample}_${fasta_file.baseName}_added_vcf.fasta $options.args + variants2fasta.py -v ${vcf} -f ${fasta} -o ${meta.sample}_${prefix}.fasta $options.args echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 6f5dced1..5b5e8e0c 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -2,16 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_COMETADAPTER { - //tag "$meta.id" - tag "${Sample}" + tag "$meta.id" label 'process_medium_long' - - // publishDir "${params.outdir}", - // mode: params.publish_dir_mode, - // saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:meta.id) } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -21,30 +16,21 @@ process OPENMS_COMETADAPTER { } input: - // tuple val(meta), path(mzml), path(decoy) - tuple val(Sample), val(id), val(Condition), path(mzml_file), val(d), path(fasta_decoy) + tuple val(meta), path(mzml), path(fasta) output: - // tuple val(meta), path("*.idXML"), emit: idxml - tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${Condition}_${id}.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) - // def prefix = options.suffix ? "${meta.id}${options.suffix}" : "${meta.id}" - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${Condition}_${id}" + def prefix = options.suffix ? "${mzml.baseName}_${options.suffix}" : "${mzml.baseName}" """ - CometAdapter -in ${mzml_file} \\ + CometAdapter -in ${mzml} \\ -out ${prefix}.idXML \\ - -database ${fasta_decoy} \\ + -database ${fasta} \\ -threads $task.cpus $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ - - // """ - // CometAdapter -in ${mzml} -out ${prefix}.idXML -database ${decoy} -threads $task.cpus $options.args - // echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt - // """ - } \ No newline at end of file diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 551ef249..9b230103 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -2,9 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed process OPENMS_DECOYDATABASE { + tag "$meta.id" + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" @@ -13,18 +15,19 @@ process OPENMS_DECOYDATABASE { } input: - tuple val(id), val(Sample), path(fastafile) + tuple val(meta), path(fasta) output: - tuple val("$id"), val("$Sample"), path("${fastafile.baseName}_decoy.fasta"), emit: decoy + tuple val(meta), path("*_decoy.fasta"), emit: decoy path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${fasta.baseName}_${options.suffix}" : "${fasta.baseName}_decoy" """ - DecoyDatabase -in ${fastafile} \\ - -out ${fastafile.baseName}_decoy.fasta \\ + DecoyDatabase -in ${fasta} \\ + -out ${prefix}.fasta \\ -decoy_string DECOY_ \\ -decoy_string_position prefix echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index 82e38d7f..ff012e47 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -2,9 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_FALSEDISCOVERYRATE { - + tag "$meta.id" + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" @@ -13,19 +15,20 @@ process OPENMS_FALSEDISCOVERYRATE { } input: - tuple val(id), val(Sample), val(Condition), path(id_file_idx) + tuple val(meta), path(idxml) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${Condition}_${id}_idx_fdr.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${idxml.baseName}_${options.suffix}" : "${idxml.baseName}_fdr" """ - FalseDiscoveryRate -in ${id_file_idx} \\ + FalseDiscoveryRate -in ${idxml} \\ -protein 'false' \\ - -out ${Sample}_${Condition}_${id}_idx_fdr.idXML \\ + -out ${prefix}.idXML \\ -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index d28611ca..e10bb6c7 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -1,9 +1,9 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -def options = initOptions(params.options) +params.options = [:] +options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed process OPENMS_FEATUREFINDERIDENTIFICATION { publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -17,27 +17,24 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { } input: - tuple val(Sample), val(id), val(Condition), path(id_file_quant_int), path(mzml_quant), val(all_ids), path(id_file_quant) + tuple val(meta), path(id_quant_int), path(mzml), path(id_quant) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${id}.featureXML"), emit: featurexml + tuple val(meta), path("*.featureXML"), emit: featurexml path "*.version.txt", emit: version - when: - !params.skip_quantification - script: def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${id}" + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_${meta.id}" if (!params.quantification_fdr){ - arguments = "-id ${id_file_quant}" + arguments = "-id ${id_quant}" } else { - arguments = "-id ${id_file_quant_int} -id_ext ${id_file_quant} -svm:min_prob ${params.quantification_min_prob}" + arguments = "-id ${id_quant_int} -id_ext ${id_quant} -svm:min_prob ${params.quantification_min_prob}" } """ - FeatureFinderIdentification -in ${mzml_quant} \\ + FeatureFinderIdentification -in ${mzml} \\ -out ${prefix}.featureXML \\ -threads ${task.cpus} \\ $arguments diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 90c56576..bc03c570 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -2,33 +2,39 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_FEATURELINKERUNLABELEDKD { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } - conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { - container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" } input: - tuple val(id), val(Sample), val(Condition), path(features) + tuple val(meta), path(features) output: - tuple val("$Sample"), path("${Sample}_all_features_merged.consensusXML"), emit: consensusxml + tuple val(meta), path("*.consensusXML"), emit: consensusxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${meta.id}_${options.suffix}" : "${meta.id}_all_features_merged" """ FeatureLinkerUnlabeledKD -in ${features} \\ - -out '${Sample}_all_features_merged.consensusXML' \\ + -out '${prefix}.consensusXML' \\ -threads ${task.cpus} - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + """ } \ No newline at end of file diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index 90c0ea80..398bca17 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -2,8 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_IDCONFLICTRESOLVER { + tag "$meta.id" + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" @@ -12,18 +15,19 @@ process OPENMS_IDCONFLICTRESOLVER { } input: - tuple val(Sample), path(consensus) + tuple val(meta), path(consensus) output: - tuple val(Sample), path("${Sample}_resolved.consensusXML"), emit: consensusxml + tuple val(meta), path("*.consensusXML"), emit: consensusxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${meta.id}_${options.suffix}" : "${meta.id}_resolved" """ IDConflictResolver -in ${consensus} \\ - -out ${Sample}_resolved.consensusXML \\ + -out ${prefix}.consensusXML \\ -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 7f1ecc78..65ee39dc 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -1,9 +1,12 @@ // Import generic module functions include { initOptions; saveFiles; getSoftwareName } from './functions' -options = initOptions(params.options) +params.options = [:] +options = initOptions(params.options) process OPENMS_IDFILTER { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -16,23 +19,23 @@ process OPENMS_IDFILTER { } input: - tuple val(id), val(Sample), val(Condition), path(id_file), file(peptide_filter) + tuple val(meta), path(idxml), file(peptide_filter) output: - tuple val(id), val(Sample), val(Condition), path("*.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${id}_-_${Sample}_${Condition}_idx_fdr_filtered" def whitelist = "${peptide_filter}" + def prefix = options.suffix ? "${idxml.baseName}_${options.suffix}" : "${meta.id}_-_idx_fdr_filtered" if (whitelist == "input.2") { whitelist = " " } """ - IDFilter -in ${id_file} \\ + IDFilter -in ${idxml} \\ -out ${prefix}.idXML \\ -threads ${task.cpus} \\ $options.args ${whitelist} diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 6e55bfac..2ee131af 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -2,8 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_IDMERGER { + tag "$meta.id" + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" @@ -12,18 +15,19 @@ process OPENMS_IDMERGER { } input: - tuple val(id), val(Sample), val(Condition), path(ids_aligned) + tuple val(meta), path(aligned) output: - tuple val("$id"), val("$Sample"), val(Condition), path("*.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${aligned.baseName}_${options.suffix}" : "${meta.sample}_${meta.condition}_all_ids_merged" """ - IDMerger -in $ids_aligned \\ - -out ${Sample}_all_ids_merged.idXML \\ + IDMerger -in $aligned \\ + -out ${prefix}.idXML \\ -threads ${task.cpus} \\ -annotate_file_origin \\ -merge_proteins_add_PSMs diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index f802b906..c303e1da 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -2,9 +2,10 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_MAPALIGNERIDENTIFICATION { + tag "$meta.id" conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -14,19 +15,19 @@ process OPENMS_MAPALIGNERIDENTIFICATION { } input: - tuple val(id), val(Sample), val(Condition), path(id_names) + tuple val(meta), path(idxml) output: - tuple val("$Sample"), path("*.trafoXML"), emit: trafoxml + tuple val(meta), path("*.trafoXML"), emit: trafoxml path "*.version.txt", emit: version script: - def out_names = id_names.collect { it.baseName+'.trafoXML' }.join(' ') def software = getSoftwareName(task.process) + def out_names = idxml.collect { it.baseName+'.trafoXML' }.join(' ') """ - MapAlignerIdentification -in $id_names \\ - -trafo_out $out_names \\ + MapAlignerIdentification -in ${idxml} \\ + -trafo_out ${out_names} \\ $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index 1280c3d8..3a3fc6d6 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -2,10 +2,10 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) -//TODO: combine in a subflow --> when needs to be removed process OPENMS_MAPRTTRANSFORMER { + tag "$meta.id" conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -15,24 +15,20 @@ process OPENMS_MAPRTTRANSFORMER { } input: - tuple val(id), val(Sample), val(Condition), file(file_align), file(file_trafo) + tuple val(meta), path(alignment_file), path(trafoxml) - output: - - tuple val("$id"), val("$Sample"), val("$Condition"), file("*_aligned.*"), emit: aligned + output: + tuple val(meta), path("*_aligned.*"), emit: aligned path "*.version.txt", emit: version - - when: - !params.skip_quantification script: - def fileExt = file_align.collect { it.name.tokenize("\\.")[1] }.join(' ') def software = getSoftwareName(task.process) + def fileExt = alignment_file.collect { it.name.tokenize("\\.")[1] }.join(' ') """ - MapRTTransformer -in ${file_align} \\ - -trafo_in ${file_trafo} \\ - -out ${Sample}_${Condition}_${id}_aligned.${fileExt} \\ + MapRTTransformer -in ${alignment_file} \\ + -trafo_in ${trafoxml} \\ + -out ${meta.id}_aligned.${fileExt} \\ -threads $task.cpus echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index ed49a6fe..c624c041 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -2,9 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_MZTABEXPORTER { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -17,15 +19,15 @@ process OPENMS_MZTABEXPORTER { } input: - tuple val(id), val(Sample), val(Condition), path(mztab) + tuple val(meta), path(mztab) output: - tuple val("$id"), val("$Sample"), path("*.mzTab"), emit: mztab + tuple val(meta), path("*.mzTab"), emit: mztab path "*.version.txt", emit: version script: - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}" def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${meta.sample}_${meta.condition}_${options.suffix}" : "${meta.sample}_${meta.condition}" """ MzTabExporter -in ${mztab} \\ diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index 7fc479f3..55c5c3ff 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -2,8 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_PEAKPICKERHIRES { + tag "$meta.id" + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" @@ -12,18 +15,19 @@ process OPENMS_PEAKPICKERHIRES { } input: - tuple val(id), val(Sample), val(Condition), path(mzml_file) + tuple val(meta), path(mzml) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("*.mzML"), emit: mzml + tuple val(meta), path("*.mzML"), emit: mzml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${mzml.baseName}_${options.suffix}" : "${mzml.baseName}" """ - PeakPickerHiRes -in ${mzml_file} \\ - -out ${mzml_file.baseName}.mzML \\ + PeakPickerHiRes -in ${mzml} \\ + -out ${prefix}.mzML \\ -algorithm:ms_levels ${params.pick_ms_levels} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index a68d7229..95ed17aa 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -2,8 +2,10 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_PEPTIDEINDEXER { + tag "$meta.id" conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -13,20 +15,21 @@ process OPENMS_PEPTIDEINDEXER { } input: - tuple val(Sample), val(id), val(Condition), path(id_file), val(d), path(fasta_decoy) + tuple val(meta), path(idxml), path(fasta) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_${Condition}_${id}_idx.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${idxml.baseName}_${options.suffix}" : "${idxml.baseName}_idx" """ - PeptideIndexer -in ${id_file} \\ - -out ${Sample}_${Condition}_${id}_idx.idXML \\ + PeptideIndexer -in ${idxml} \\ + -out ${prefix}.idXML \\ -threads ${task.cpus} \\ - -fasta ${fasta_decoy} \\ + -fasta ${fasta} \\ -decoy_string DECOY \\ -enzyme:specificity none echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index 7a881209..2560dd64 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -2,9 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_PERCOLATORADAPTER { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -17,19 +19,19 @@ process OPENMS_PERCOLATORADAPTER { } input: - tuple val(id), val(Sample), val(Condition), path(psm_file) + tuple val(meta), path(psm) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("*.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_${id}" + def prefix = options.suffix ? "${meta.id}_${options.suffix}" : "${meta.id}" """ OMP_NUM_THREADS=${task.cpus} \\ - PercolatorAdapter -in ${psm_file} \\ + PercolatorAdapter -in ${psm} \\ -out ${prefix}.idXML \\ $options.args echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 548e011b..025c42c4 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -2,8 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_PSMFEATUREEXTRACTOR { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -16,18 +19,19 @@ process OPENMS_PSMFEATUREEXTRACTOR { } input: - tuple val(id), val(Sample), val(Condition), path(id_file_merged) + tuple val(meta), path(merged) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("${Sample}_all_ids_merged_psm.idXML"), emit: idxml + tuple val(meta), path("*_all_ids_merged_psm.idXML"), emit: idxml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${merged.baseName}_${options.suffix}" : "${merged.baseName}_psm" """ - PSMFeatureExtractor -in ${id_file_merged} \\ - -out ${Sample}_all_ids_merged_psm.idXML \\ + PSMFeatureExtractor -in ${merged} \\ + -out ${prefix}.idXML \\ -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ diff --git a/modules/local/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf index 86c823a9..f67fa260 100644 --- a/modules/local/openms_rtmodel.nf +++ b/modules/local/openms_rtmodel.nf @@ -2,9 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_RTMODEL { + tag "$meta.id" + conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" @@ -13,20 +15,20 @@ process OPENMS_RTMODEL { } input: - tuple val(id), val(Sample), path(rt_training_files) + tuple val(meta), path(rt_training) output: - tuple val("$id"), val("$Sample"), path("*rt_training.txt"), path("*.paramXML"), path("*_training_trainset.txt"), emit: complete + tuple val(meta), path("*_rt_training.txt"), path("*.paramXML"), path("*_trainset.txt"), emit: complete path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_id_files_for_rt_training" + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}" """ - RTModel -in ${rt_training_files} \\ + RTModel -in ${rt_training} \\ -cv:skip_cv \\ - -out ${prefix}.txt \\ + -out ${prefix}_rt_training.txt \\ -out_oligo_params ${prefix}_params.paramXML \\ -out_oligo_trainset ${prefix}_trainset.txt echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index 5b4eb72e..a8cd0af9 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -2,37 +2,39 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_RTPREDICT { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } - conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) + conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/openms:2.5.0--h4afb90d_6" + container "https://depot.galaxyproject.org/singularity/openms-thirdparty:2.5.0--6" } else { - container "quay.io/biocontainers/openms:2.5.0--h4afb90d_6" + container "quay.io/biocontainers/openms-thirdparty:2.5.0--6" } input: - tuple val(id), val(Sample), path(file_rt_prediction), path(trained_rt_model), path(trained_rt_param), path(trained_rt_set) + tuple val(meta), path(idxml), path(rt_model), path(rt_params), path(trainset) output: - tuple val("$Sample"), path("${Sample}_id_files_for_rt_prediction_RTpredicted.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${Sample}_${options.suffix}" : "${Sample}_file_for_rt_prediction_RTpredicted" + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_file_for_rt_prediction_RTpredicted" """ - RTPredict -in_id ${file_rt_prediction} \\ - -svm_model ${trained_rt_model} \\ - -in_oligo_params ${trained_rt_param} \\ - -in_oligo_trainset ${trained_rt_set} \\ - -out_text:file ${Sample}_id_files_for_rt_prediction_RTpredicted.csv + RTPredict -in_id ${idxml} \\ + -svm_model ${rt_model} \\ + -in_oligo_params ${rt_params} \\ + -in_oligo_trainset ${trainset} \\ + -out_text:file ${prefix}.csv echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ } \ No newline at end of file diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index 43a33e55..624b85cc 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -2,8 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process OPENMS_TEXTEXPORTER { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } @@ -16,18 +19,19 @@ process OPENMS_TEXTEXPORTER { } input: - tuple val(Sample), path(consensus_resolved) + tuple val(meta), path(consensus_resolved) output: - tuple val(Sample), path("${Sample}.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${meta.id}_${options.suffix}" : "${meta.id}" """ TextExporter -in ${consensus_resolved} \\ - -out ${Sample}.csv \\ + -out ${prefix}.csv \\ -threads ${task.cpus} \\ -id:add_hit_metavalues 0 \\ -id:add_metavalues 0 \\ diff --git a/modules/local/openms_thermorawfileparser.nf b/modules/local/openms_thermorawfileparser.nf index b9cf5294..5e26e6ab 100644 --- a/modules/local/openms_thermorawfileparser.nf +++ b/modules/local/openms_thermorawfileparser.nf @@ -2,12 +2,12 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] -options = initOptions(params.options) +options = initOptions(params.options) process OPENMS_THERMORAWFILEPARSER { - + tag "$meta.id" + conda (params.enable_conda ? "bioconda::thermorawfileparser::1.2.3" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/thermorawfileparser:1.2.3--1" } else { @@ -15,20 +15,21 @@ process OPENMS_THERMORAWFILEPARSER { } input: - tuple val(id), val(Sample), val(Condition), path(rawfile) + tuple val(meta), path(rawfile) output: - tuple val("$id"), val("$Sample"), val("$Condition"), path("*.mzML"), emit: mzml + tuple val(meta), path("*.mzML"), emit: mzml path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) + def prefix = options.suffix ? "${rawfile.baseName}_${options.suffix}" : "${rawfile.baseName}" """ ThermoRawFileParser.sh -i=${rawfile} \\ -f=2 \\ - -b=${rawfile.baseName}.mzML - ThermoRawFileParser.sh &> ThermoRawFileParser.version.txt + -b=${prefix}.mzML + ThermoRawFileParser.sh --version &> ThermoRawFileParser.version.txt """ } \ No newline at end of file diff --git a/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf index 23ff2d15..c27d4975 100644 --- a/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -6,6 +6,8 @@ params.options = [:] def VERSION = '2.3.2' process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + tag "$meta" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_2_bindings', publish_id:'class_2_bindings') } @@ -19,16 +21,16 @@ process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { input: - tuple val(Sample), val(id), path(neoepitopes), val(d), path(predicted_cl_2) + tuple val(meta), path(neoepitopes), path(predicted) output: - tuple val("$Sample"), path("*.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: """ - postprocess_neoepitopes_mhcnuggets.py --input ${predicted_cl_2} --neoepitopes ${neoepitopes} + postprocess_neoepitopes_mhcnuggets.py --input ${predicted} --neoepitopes ${neoepitopes} echo $VERSION > mhcnuggets.version.txt """ } \ No newline at end of file diff --git a/modules/local/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/postprocess_peptides_mhcnuggets_class_2.nf index ea9eea76..005e7d98 100644 --- a/modules/local/postprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/postprocess_peptides_mhcnuggets_class_2.nf @@ -2,10 +2,13 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSION = '2.3.2' process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { + tag "$meta" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_2_bindings', publish_id:'class_2_bindings') } @@ -18,15 +21,17 @@ process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { } input: - tuple val(Sample), val(id), path(predicted_peptides), val(d), path(peptide_to_geneID) + tuple val(meta), path(peptides), path(peptide_to_geneID) output: - tuple val("$Sample"), path('*.csv'), emit: csv + tuple val(meta), path('*.csv'), emit: csv path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_postprocessed" + """ - postprocess_peptides_mhcnuggets.py --input ${predicted_peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${Sample}_postprocessed.csv + postprocess_peptides_mhcnuggets.py --input ${peptides} --peptides_seq_ID ${peptide_to_geneID} --output ${prefix}.csv echo $VERSION > mhcnuggets.version.txt """ } diff --git a/modules/local/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/predict_neoepitopes_mhcflurry_class_1.nf index 7dddd4c9..9cf5be01 100644 --- a/modules/local/predict_neoepitopes_mhcflurry_class_1.nf +++ b/modules/local/predict_neoepitopes_mhcflurry_class_1.nf @@ -2,6 +2,7 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { publishDir "${params.outdir}", @@ -17,16 +18,18 @@ process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { input: - tuple val(Sample), val(id), val(allotypes), val(d), path(neoepitopes) + tuple val(meta), val(allotypes), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), path("*_${Sample}_predicted_neoepitopes_class_1.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${neoepitopes}_${meta}_${options.suffix}" : "${neoepitopes}_${meta}_predicted_neoepitopes_class_1" + """ mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${neoepitopes} _${Sample}_predicted_neoepitopes_class_1.csv + mhcflurry_neoepitope_binding_prediction.py '${allotypes}' ${prefix}.csv mhcflurry-predict --version &> mhcflurry.version.txt """ } \ No newline at end of file diff --git a/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf index b5d666cf..4dd6923d 100644 --- a/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf @@ -2,10 +2,13 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSION = '2.3.2' process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + tag "$meta" + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" @@ -14,15 +17,17 @@ process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { } input: - tuple val(Sample), val(id), path(preprocessed_neoepitopes), val(d), val(cl_2_alleles) + tuple val(meta), path(neoepitopes), val(alleles) output: - tuple val("$id"), val("$Sample"), path("*_predicted_neoepitopes_class_2"), emit: csv + tuple val(meta), path("*_predicted_neoepitopes_class_2"), emit: csv path "*.version.txt", emit: version script: - """ - mhcnuggets_predict_peptides.py --peptides ${preprocessed_neoepitopes} --alleles '${cl_2_alleles}' --output _predicted_neoepitopes_class_2 - echo $VERSION > mhcnuggets.version.txt - """ + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_predicted_neoepitopes_class_2" + + """ + mhcnuggets_predict_peptides.py --peptides ${neoepitopes} --alleles '${alleles}' --output ${prefix} + echo $VERSION > mhcnuggets.version.txt + """ } \ No newline at end of file diff --git a/modules/local/predict_peptides_mhcflurry_class_1.nf b/modules/local/predict_peptides_mhcflurry_class_1.nf index 190294b3..b25b235b 100644 --- a/modules/local/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/predict_peptides_mhcflurry_class_1.nf @@ -2,11 +2,14 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_1_bindings', publish_id:'class_1_bindings') } @@ -19,16 +22,18 @@ process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { } input: - tuple val(Sample), val(id), path(mztab_file), val(d), val(class_1_alleles) + tuple val(meta), path(mztab), val(alleles) output: - tuple val("$Sample"), path("*predicted_peptides_class_1.csv"), emit: csv + tuple val(meta), path("*predicted_peptides_class_1.csv"), emit: csv path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta.id}_${options.suffix}" : "${meta.id}_predicted_peptides_class_1" + """ mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab.py '${class_1_alleles}' ${mztab_file} ${Sample}_predicted_peptides_class_1.csv + mhcflurry_predict_mztab.py '${alleles}' ${mztab} ${prefix}.csv echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/predict_peptides_mhcnuggets_class_2.nf b/modules/local/predict_peptides_mhcnuggets_class_2.nf index 6671b192..13839262 100644 --- a/modules/local/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/predict_peptides_mhcnuggets_class_2.nf @@ -2,12 +2,14 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { - + tag "$meta.id" + conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" @@ -16,15 +18,17 @@ process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { } input: - tuple val(Sample), val(id), path(preprocessed_peptides), val(d), val(class_2_alleles) + tuple val(meta), path(peptides), val(alleles) output: - tuple val("$id"), val("$Sample"), path("*_predicted_peptides_class_2"), emit: csv + tuple val(meta), path("*_predicted_peptides_class_2"), emit: csv path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_predicted_peptides_class_2" + """ - mhcnuggets_predict_peptides.py --peptides ${preprocessed_peptides} --alleles '${class_2_alleles}' --output _predicted_peptides_class_2 + mhcnuggets_predict_peptides.py --peptides ${peptides} --alleles '${alleles}' --output ${prefix} echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt """ diff --git a/modules/local/predict_possible_class_2_neoepitopes.nf b/modules/local/predict_possible_class_2_neoepitopes.nf index 42cbf67d..b97397b7 100644 --- a/modules/local/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/predict_possible_class_2_neoepitopes.nf @@ -2,11 +2,13 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { + tag "$meta" label 'process_web' publishDir "${params.outdir}", mode: params.publish_dir_mode, @@ -20,16 +22,18 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { } input: - tuple val(id), val(Sample), val(alleles_II), path(vcf_file) + tuple val(meta), val(alleles), path(vcf) output: - tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.csv"), emit: csv - tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.txt"), emit: txt + tuple val(meta), path("*.csv"), emit: csv + tuple val(meta), path("${prefix}.txt"), emit: txt path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_vcf_neoepitopes" + """ - vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles_II}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.csv + vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf} -o ${prefix}.csv echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf index 21a76c17..00bffeb3 100644 --- a/modules/local/predict_possible_neoepitopes.nf +++ b/modules/local/predict_possible_neoepitopes.nf @@ -2,11 +2,14 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_POSSIBLE_NEOEPITOPES { + tag "$meta" + label 'process_web' publishDir "${params.outdir}", @@ -21,16 +24,18 @@ process PREDICT_POSSIBLE_NEOEPITOPES { } input: - tuple val(id), val(Sample), val(alleles), path(vcf_file) + tuple val(meta), val(alleles), path(vcf) output: - tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.csv"), emit: csv - tuple val("id"), val("$Sample"), path("${Sample}_vcf_neoepitopes.txt"), emit: txt + tuple val(meta), path("${prefix}.csv"), emit: csv + tuple val(meta), path("${prefix}.txt"), emit: txt path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_vcf_neoepitopes" + """ - vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf_file} -o ${Sample}_vcf_neoepitopes.ch_software_versions + vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf} -o ${prefix}.csv echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/predict_psms.nf b/modules/local/predict_psms.nf index b3000cc8..ecb3cf6e 100644 --- a/modules/local/predict_psms.nf +++ b/modules/local/predict_psms.nf @@ -2,8 +2,11 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) process PREDICT_PSMS { + tag "$meta.id" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } @@ -16,16 +19,18 @@ process PREDICT_PSMS { } input: - tuple val(Sample), val(id), path(perc_mztab_file), path(psm_mztab_file), val(d), val(allotypes_refine) + tuple val(meta), path(perc_mztab), path(psm_mztab), val(allotypes) output: - tuple val("$id"), val("$Sample"), path("${Sample}_peptide_filter.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta.id}_${options.suffix}" : "${meta.id}_peptide_filter" + """ mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes_refine}' ${perc_mztab_file} ${psm_mztab_file} ${Sample}_peptide_filter.idXML + mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '${allotypes}' ${perc_mztab} ${psm_mztab} ${prefix}.idXML mhcflurry-predict --version &> mhcflurry.version.txt """ diff --git a/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf index 9a822f2b..51096cb8 100644 --- a/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -2,10 +2,13 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSION = '2.3.2' process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { + tag "$meta" + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" @@ -14,15 +17,17 @@ process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { } input: - tuple val(id), val(Sample), path(neoepitopes) + tuple val(meta), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), path("${Sample}_mhcnuggets_preprocessed"), emit: preprocessed + tuple val(meta), path("*${prefix}*"), emit: preprocessed path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_mhcnuggets_preprocessed" + """ - preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${Sample}_mhcnuggets_preprocessed + preprocess_neoepitopes_mhcnuggets.py --neoepitopes ${neoepitopes} --output ${prefix} echo $VERSION > mhcnuggets.version.txt """ } diff --git a/modules/local/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/preprocess_peptides_mhcnuggets_class_2.nf index 31ab6651..322641fb 100644 --- a/modules/local/preprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/preprocess_peptides_mhcnuggets_class_2.nf @@ -2,10 +2,13 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSION = '2.3.2' process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { + tag "$meta.id" + conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0" @@ -14,16 +17,18 @@ process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { } input: - tuple val(id), val(Sample), path(mztab_file) + tuple val(meta), path(mztab) output: - tuple val("$id"), val("$Sample"), path("${Sample}_preprocessed_mhcnuggets_peptides"), emit: preprocessed - tuple val("$id"), val("$Sample"), path('peptide_to_geneID'), emit: geneID + tuple val(meta), path("*_preprocessed_mhcnuggets_peptides"), emit: preprocessed + tuple val(meta), path('*peptide_to_geneID*'), emit: geneID path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_preprocessed_mhcnuggets_peptides" + """ - preprocess_peptides_mhcnuggets.py --mztab ${mztab_file} --output ${Sample}_preprocessed_mhcnuggets_peptides + preprocess_peptides_mhcnuggets.py --mztab ${mztab} --output ${prefix} echo $VERSION > mhcnuggets.version.txt """ } diff --git a/modules/local/resolve_found_class_2_neoepitopes.nf b/modules/local/resolve_found_class_2_neoepitopes.nf index 765a949d..a1947ca6 100644 --- a/modules/local/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/resolve_found_class_2_neoepitopes.nf @@ -2,11 +2,14 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { + tag "$meta" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } @@ -21,15 +24,17 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { } input: - tuple val(id), val(Sample), path(mztab), path(neoepitopes) + tuple val(meta), path(mztab), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), path("${Sample}_found_neoepitopes_class_2.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_found_neoepitopes_class_2" + """ - resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_2 + resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${prefix} echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf index 8a35374a..2c4ae67e 100644 --- a/modules/local/resolve_found_neoepitopes.nf +++ b/modules/local/resolve_found_neoepitopes.nf @@ -2,17 +2,18 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process RESOLVE_FOUND_NEOEPITOPES { + tag "$meta" + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } - echo true - conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/mulled-v2-689ae0756dd82c61400782baaa8a7a1c2289930d:a9e10ca22d4cbcabf6b54f0fb5d766ea16bb171e-0" @@ -21,15 +22,17 @@ process RESOLVE_FOUND_NEOEPITOPES { } input: - tuple val(id), val(Sample), path(mztab), path(neoepitopes) + tuple val(meta), path(mztab), path(neoepitopes) output: - tuple val("$id"), val("$Sample"), path("${Sample}_found_neoepitopes_class_1.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_found_neoepitopes_class_1" + """ - resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${Sample}_found_neoepitopes_class_1 + resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${prefix} echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf index 98a07943..2df39dbc 100644 --- a/modules/local/samplesheet_check.nf +++ b/modules/local/samplesheet_check.nf @@ -32,7 +32,10 @@ process SAMPLESHEET_CHECK { // Function to get list of [ meta, filenames ] def get_samplesheet_paths(LinkedHashMap row) { def meta = [:] - meta.id = row.ID + meta.id = row.ID + meta.sample = row.Sample + meta.condition = row.Condition + meta.ext = row.FileExt def array = [] if (!file(row.Filename).exists()) { diff --git a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf index e1bdbcda..699e7dff 100644 --- a/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf +++ b/modules/local/subworkflow/refine_fdr_on_predicted_subset.nf @@ -25,8 +25,6 @@ include { OPENMS_PERCOLATORADAPTER } from '../openms_per include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../openms_idfilter' addParams( options: filter_psms_options ) include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../openms_idfilter' addParams( options: filter_refined_qvalue_options ) - - workflow REFINE_FDR_ON_PREDICTED_SUBSET { // Define the input parameters take: @@ -42,16 +40,20 @@ workflow REFINE_FDR_ON_PREDICTED_SUBSET { // Export psm results as mztab OPENMS_MZTABEXPORTERPSM( psm_features ) // Predict psm results using mhcflurry to shrink search space - PREDICT_PSMS(OPENMS_MZTABEXPORTERPERC.out.mztab.join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0,1] ).combine( classI_alleles, by:1 ) ) + PREDICT_PSMS( + OPENMS_MZTABEXPORTERPERC.out.mztab + .join( OPENMS_MZTABEXPORTERPSM.out.mztab, by:[0] ) + .map{ it -> [it[0].sample, it[0], it[1], it[2]] } + .combine( classI_alleles, by:0) + .map(it -> [it[1], it[2], it[3], it[4]]) + ) + // Filter psm results by shrinked search space - OPENMS_IDFILTER_PSMS(psm_features.combine( PREDICT_PSMS.out.idxml, by: [0, 1] )) - // Replace the id's and add the condition (place fillers) - ch_predicted_psms = OPENMS_IDFILTER_PSMS.out.idxml.flatMap { it -> [ tuple( "id", it[1], "condition", it[3] ) ] } + OPENMS_IDFILTER_PSMS(psm_features.combine( PREDICT_PSMS.out.idxml, by: [0] )) // Recompute percolator fdr on shrinked search space - OPENMS_PERCOLATORADAPTER( ch_predicted_psms ) + OPENMS_PERCOLATORADAPTER( OPENMS_IDFILTER_PSMS.out.idxml ) // Filter results by refined fdr - OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) - + OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], null)]}) emit: // Define the information that is returned by this workflow filter_refined_q_value = OPENMS_IDFILTER_REFINED.out.idxml diff --git a/nextflow.config b/nextflow.config index 79dc453e..982a8a42 100644 --- a/nextflow.config +++ b/nextflow.config @@ -57,7 +57,7 @@ params { variant_frameshift_filter = false variant_snp_filter = false outdir = './results' - schema_ignore_params = 'genomes,input_paths' + schema_ignore_params = 'genomes,input_paths,modules' // workflow defaults peptide_min_length = 8 diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 3f3ea219..fe64fbb6 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -17,23 +17,6 @@ if (params.input) { sample_sheet = file(params.input) } else { exit 1, 'Inpu if (params.fasta) { params.fasta = params.fasta } else { exit 1, 'No database fasta was provided, make sure you have used the '--fasta' option.' } if (params.outdir) { params.outdir = './results' } else { log.warn 'Results into \'./results\'.\nIf you want to define a result directory, please use the --outdir option.' } - -// Read the content of the sample sheet -// Reading to content of the sample sheet and defining the different columns for further use -Channel.from( sample_sheet ) -.splitCsv ( header: ['ID', 'Sample', 'Condition', 'ReplicateFileName'], sep:'\t', skip: 1) -.map { col -> tuple("${col.ID}", "${col.Sample}", "${col.Condition}", file("${col.ReplicateFileName}", checkifExists: true))} -// .flatMap{it -> [tuple(it[0],it[1].toString(),it[2],it[3])] } -.set { ch_samples_from_sheet } - -// Checks whether the extentions of the files are known -ch_samples_from_sheet.branch { - raw: hasExtension(it[3], 'raw') - mzML: hasExtension(it[3], 'mzML') - other: true -} -.set{ms_files} - // MHC affinity prediction if (params.predict_class_1 || params.predict_class_2) { Channel.from( file(params.allele_sheet, checkIfExists: true) ) @@ -47,7 +30,7 @@ if (params.predict_class_1 || params.predict_class_2) { if( params.predict_class_1){ ch_alleles_from_sheet.classI .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap {it -> [tuple("id", it[0].toString(), it[1])] } + .flatMap {it -> [tuple(it[0].toString(), it[1])] } .set { peptides_class_1_alleles } } @@ -55,25 +38,19 @@ if (params.predict_class_1 || params.predict_class_2) { if( params.predict_class_2){ ch_alleles_from_sheet.classII .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap { it -> [tuple("id", it[0].toString(), it[1])] } + .flatMap { it -> [tuple(it[0].toString(), it[1])] } .set { peptides_class_2_alleles } } } // Variant if (params.include_proteins_from_vcf) { - // TODO: test with a VCF sheet vcf_sheet = file(params.vcf_sheet, checkIfExists: true) Channel.from( vcf_sheet ) .splitCsv(header: ['Sample', 'VCF_FileName'], sep:'\t', skip: 1) .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),) } .set { ch_vcf_from_sheet } - - ch_vcf_from_sheet - .ifEmpty { exit 1, "params.vcf_sheet was empty - no vcf input file supplied" } - .flatMap {it -> [tuple("id", it[0].toString(), it[1])] } - .set { input_vcf } -} + } // Database options if (params.skip_decoy_generation) { @@ -133,15 +110,11 @@ def percolator_adapter_klammer_options = percolator_adapter_options.clone() percolator_adapter_klammer_options.args += " -klammer" def id_filter_qvalue_options = id_filter_options.clone() -id_filter_qvalue_options.suffix = "_all_ids_merged_psm_perc_filtered" - - - - +id_filter_qvalue_options.suffix = "filtered" include { hasExtension } from '../modules/local/functions' -// include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) +include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) include { OPENMS_DECOYDATABASE } from '../modules/local/openms_decoydatabase' addParams( options: [:] ) include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/openms_thermorawfileparser' addParams( options: [:] ) @@ -162,7 +135,7 @@ include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/loc include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' addParams( options: percolator_adapter_options ) include { OPENMS_PERCOLATORADAPTER as OPENMS_PERCOLATORADAPTER_KLAMMER } from '../modules/local/openms_percolatoradapter' addParams( options: percolator_adapter_klammer_options ) -include { REFINE_FDR_ON_PREDICTED_SUBSET } from '../modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options, filter_options: id_filter_options, whitelist_filter_options: id_filter_whitelist_options) +include { REFINE_FDR_ON_PREDICTED_SUBSET } from '../modules/local/subworkflow/refine_fdr_on_predicted_subset' addParams( run_percolator_options : percolator_adapter_options, filter_options: id_filter_options, whitelist_filter_options: id_filter_whitelist_options) include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../modules/local/openms_featurefinderidentification' addParams( options: [:] ) include { OPENMS_FEATURELINKERUNLABELEDKD } from '../modules/local/openms_featurelinkerunlabeledkd' addParams( options: [:] ) @@ -192,13 +165,6 @@ include { GET_SOFTWARE_VERSIONS } from '../modules/loc //////////////////////////////////////////////////// /* -- CREATE CHANNELS -- */ //////////////////////////////////////////////////// -// Input fasta file -Channel.fromPath( params.fasta ) - .combine( ch_samples_from_sheet ) - .flatMap{it -> [tuple(it[1].toInteger(),it[2],it[0])]} //maps tuple to val("id"), val("Sample"), val("Condition"), val("ReplicateFileName") - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta } - params.summary_params = [:] //////////////////////////////////////////////////// @@ -206,21 +172,38 @@ params.summary_params = [:] //////////////////////////////////////////////////// workflow MHCQUANT { - //INPUT_CHECK(sample_sheet) - //.map { meta, raw -> meta.id = meta.id.split('_')[0..-1].join('_') - //[ meta, raw ] } - //.groupTuple(by: [0]) - //.map { it -> [ it[0], it[1].flatten() ] } - //.set { ch_samples_from_sheet } + INPUT_CHECK( params.input ) + .set { ch_samples_from_sheet } + + ch_samples_from_sheet + .branch { + meta, filename -> + raw : meta.ext == 'raw' + return [ meta, filename ] + mzml : meta.ext == 'mzml' + return [ meta, filename ] + other : true } + .set { ms_files } + + // Input fasta file + Channel.fromPath( params.fasta ) + .combine( ch_samples_from_sheet ) + .flatMap{ it -> [tuple(it[1],it[0])] } + .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } + .set { input_fasta } ch_software_versions = Channel.empty() // A warning message will be given when the format differs from the '.raw' or '.mzML' extention ms_files.other.subscribe { row -> log.warn("Unknown format for entry " + row[3] + " in provided sample sheet, line will be ignored."); exit 1 } - // //////////////////////////////////////////////////////////////////////////////////////////// if ( params.include_proteins_from_vcf ) { + // Combine the vcf information with the meta information + ch_vcf = input_fasta + .map{ it -> [it[0].sample, it[0], it[1]] } + .join( ch_vcf_from_sheet ) + .map(it -> [it[1], it[2], it[3]]) // If specified translate variants to proteins and include in reference fasta - GENERATE_PROTEINS_FROM_VCF(input_fasta.combine(input_vcf, by:1)) + GENERATE_PROTEINS_FROM_VCF( ch_vcf ) ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out.vcf_fasta } else { ch_fasta_file = input_fasta @@ -231,7 +214,7 @@ workflow MHCQUANT { OPENMS_DECOYDATABASE(ch_fasta_file) ch_decoy_db = OPENMS_DECOYDATABASE.out.decoy } else { - ch_decoy_db = ch_fasta_file.flatMap { it -> [tuple(it[0], it[1], null)]} + ch_decoy_db = ch_fasta_file } // Raw file conversion @@ -240,53 +223,82 @@ workflow MHCQUANT { if ( params.run_centroidisation ) { // Optional: Run Peak Picking as Preprocessing - OPENMS_PEAKPICKERHIRES(ms_files.mzML) + OPENMS_PEAKPICKERHIRES(ms_files.mzml) ch_mzml_file = OPENMS_PEAKPICKERHIRES.out.mzml } else { - ch_mzml_file = ms_files.mzML + ch_mzml_file = ms_files.mzml } - + // Run comet database search OPENMS_COMETADAPTER( OPENMS_THERMORAWFILEPARSER.out.mzml .mix(ch_mzml_file) - .join(ch_decoy_db, by:1, remainder:true)) + .join(ch_decoy_db, remainder:true)) ch_software_versions = ch_software_versions.mix(OPENMS_COMETADAPTER.out.version.first().ifEmpty(null)) // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db, by:1)) + OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) if(!params.skip_quantification) { // Calculate fdr for id based alignment - OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out[0]) + OPENMS_FALSEDISCOVERYRATE(OPENMS_PEPTIDEINDEXER.out.idxml) // Filter fdr for id based alignment OPENMS_IDFILTER_FOR_ALIGNMENT(OPENMS_FALSEDISCOVERYRATE.out.idxml - .flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) - // Compute alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION(OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml - .groupTuple(by: 1)) + .flatMap { it -> [tuple(it[0], it[1], null)]}) + + ch_grouped_fdr_filtered = OPENMS_IDFILTER_FOR_ALIGNMENT.out.idxml + .map { + meta, raw -> + [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] + } + .groupTuple(by: [0]) + + // Compute alignment rt transformatio + OPENMS_MAPALIGNERIDENTIFICATION(ch_grouped_fdr_filtered) // Intermediate step to join RT transformation files with mzml and idxml channels - ms_files.mzML + ms_files.mzml .mix(OPENMS_THERMORAWFILEPARSER.out.mzml) .mix(ch_mzml_file) - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } - .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) + .join( + OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml + .transpose() + .flatMap { + meta, trafoxml -> + ident = trafoxml.baseName.split('_-_')[0] + [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], trafoxml]] + }, by: [0] ) .set { joined_trafos_mzmls } OPENMS_PEPTIDEINDEXER.out.idxml - .flatMap { it -> [tuple(it[0].toInteger(), it[1], it[2], it[3])] } - .join(OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml.transpose().flatMap{ it -> [tuple(it[1].baseName.split('_-_')[0].toInteger(), it[0], it[1])] }, by: [0,1]) + .join( + OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml + .transpose() + .flatMap { + meta, trafoxml -> + ident = trafoxml.baseName.split('_-_')[0] + [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], trafoxml]] + }, by: [0] ) .set { joined_trafos_ids } // Align mzML files using trafoXMLs OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) // Align unfiltered idXMLfiles using trafoXMLs OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) + ch_proceeding_idx = OPENMS_MAPRTTRANSFORMERIDXML.out.aligned + .map { + meta, raw -> + [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] + } + .groupTuple(by: [0]) - ch_proceeding_idx = OPENMS_MAPRTTRANSFORMERIDXML.out[0].groupTuple(by: 1) } else { - ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idxml.groupTuple(by: 1) + ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idXML + .map { + meta, raw -> + [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] + } + .groupTuple(by: [0]) } // Merge aligned idXMLfiles @@ -296,44 +308,50 @@ workflow MHCQUANT { // Run Percolator if (params.description_correct_features > 0 && params.klammer) { OPENMS_PERCOLATORADAPTER_KLAMMER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) - ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER_KLAMMER.out[0] + ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER_KLAMMER.out.idxml } else { OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) - ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER.out[0] + ch_percolator_adapter_outcome = OPENMS_PERCOLATORADAPTER.out.idxml } - + // Filter by percolator q-value - OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], it[2], it[3], null)]}) - ///////////////////////////////////////////////////////////////////////////////////////////// + OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], null)]}) + // Refine_fdr_on_predicted_subset - if ( params.refine_fdr_on_predicted_subset) { + if ( params.refine_fdr_on_predicted_subset && params.predict_class_1 ) { // Run the following subworkflow REFINE_FDR_ON_PREDICTED_SUBSET ( - OPENMS_IDFILTER_Q_VALUE.out[0], - OPENMS_PSMFEATUREEXTRACTOR.out[0], + OPENMS_IDFILTER_Q_VALUE.out.idxml, + OPENMS_PSMFEATUREEXTRACTOR.out.idxml, peptides_class_1_alleles ) // Define the outcome of the paramer to a fixed variable - filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out[0].flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } + filter_q_value = REFINE_FDR_ON_PREDICTED_SUBSET.out.filter_refined_q_value.flatMap { it -> [ tuple(it[0].sample, it[0], it[1]) ] } } else { // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned - filter_q_value = OPENMS_IDFILTER_Q_VALUE.out[0] - .flatMap { it -> [ tuple( it[0], it[1], it[3] ) ] } + filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.idxml.map{ it -> [it[0].sample, it[0], it[1]] } } OPENMS_IDFILTER_FOR_ALIGNMENT.out[0] - .flatMap { it -> [ tuple( it[0], it[1], it[2], it[3] ) ] } - .join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0,1,2] ) - .combine( filter_q_value , by: 1 ) - .set{ joined_mzmls_ids_quant } + .join( OPENMS_MAPRTTRANSFORMERMZML.out[0], by: [0] ) + .map { it -> [it[0].sample, it[0], it[1], it[2]] } + .combine( filter_q_value , by: [0] ) + .map { it -> [it[1], it[2], it[3], it[5]] } + .set{ joined_mzmls_ids_quant } if ( !params.skip_quantification) { // Quantify identifications using targeted feature extraction OPENMS_FEATUREFINDERIDENTIFICATION(joined_mzmls_ids_quant) // Link extracted features - OPENMS_FEATURELINKERUNLABELEDKD(OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml.groupTuple(by:1)) + OPENMS_FEATURELINKERUNLABELEDKD( + OPENMS_FEATUREFINDERIDENTIFICATION.out.featurexml + .flatMap { + meta, raw -> + [[[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw]] + } + .groupTuple(by:[0])) // Resolve conflicting ids matching to the same feature OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) } @@ -341,26 +359,33 @@ workflow MHCQUANT { // Export all information as text to csv OPENMS_TEXTEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) // Export all information as mzTab - OPENMS_MZTABEXPORTER( - OPENMS_IDCONFLICTRESOLVER.out.consensusxml - .flatMap { it -> [tuple("id", it[0], it[0], it[1])]} - ) - + OPENMS_MZTABEXPORTER(OPENMS_IDCONFLICTRESOLVER.out.consensusxml) ////////////////////////////////////////////////////////////////////////////////////////////// // TODO: Replacement of custom scripts with epytope ch_predicted_possible_neoepitopes = Channel.empty() if ( params.predict_class_1 ) { // If specified predict peptides using MHCFlurry - PREDICT_PEPTIDES_MHCFLURRY_CLASS_1(OPENMS_MZTABEXPORTER.out.mztab.combine(peptides_class_1_alleles, by:1)) + PREDICT_PEPTIDES_MHCFLURRY_CLASS_1( + OPENMS_MZTABEXPORTER.out.mztab + .map{ it -> [it[0].sample, it[0], it[1]] } + .combine( peptides_class_1_alleles, by:0) + .map( it -> [it[1], it[2], it[3]]) + ) + ch_software_versions = ch_software_versions.mix(PREDICT_PEPTIDES_MHCFLURRY_CLASS_1.out.version.first().ifEmpty(null)) if ( params.include_proteins_from_vcf ) { - // Predict class 1 neoepitopes MHCFlurry - PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:1)) // Predict all possible neoepitopes from vcf - PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(input_vcf, by:[0,1], remainder:true)) - ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_NEOEPITOPES.out[0] + PREDICT_POSSIBLE_NEOEPITOPES(peptides_class_1_alleles.join(ch_vcf_from_sheet, by:0, remainder:true)) + ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_NEOEPITOPES.out.csv // Resolve found neoepitopes - RESOLVE_FOUND_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(ch_predicted_possible_neoepitopes, by:[0,1], remainder:true)) + RESOLVE_FOUND_NEOEPITOPES( + OPENMS_MZTABEXPORTER.out.mztab + .map{ it -> [it[0].sample, it[0], it[1]] } + .combine( ch_predicted_possible_neoepitopes, by:0, remainder:true) + .map( it -> [it[1], it[2], it[3]]) + ) + // Predict class 1 neoepitopes MHCFlurry + PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1(peptides_class_1_alleles.join(RESOLVE_FOUND_NEOEPITOPES.out.csv, by:0)) } } @@ -369,22 +394,31 @@ workflow MHCQUANT { // Preprocess found peptides for MHCNuggets prediction class 2 PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(OPENMS_MZTABEXPORTER.out.mztab) // Predict found peptides using MHCNuggets class 2 - PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[0].join(peptides_class_2_alleles, by:1)) + PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2( + PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out.preprocessed + .map{ it -> [it[0].sample, it[0], it[1]] } + .join(peptides_class_2_alleles, by:0) + .map( it -> [it[1], it[2], it[3]]) + ) // Postprocess predicted MHCNuggets peptides class 2 - POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2(PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out[1], by:1)) + POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2( PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out.geneID, by:0) ) if ( params.include_proteins_from_vcf ) { // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(input_vcf, by:[0,1], remainder:true)) - ch_predicted_possible_neoepitopes_II = PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out[0] + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(ch_vcf_from_sheet, by:0, remainder:true)) + ch_predicted_possible_neoepitopes_II = PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out.csv // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS_2_NEOEPITOPES(OPENMS_MZTABEXPORTER.out.mztab.join(ch_predicted_possible_neoepitopes_II, by:[0,1], remainder:true)) + RESOLVE_FOUND_CLASS_2_NEOEPITOPES( + OPENMS_MZTABEXPORTER.out.mztab + .map{ it -> [it[0].sample, it[1]] } + .combine( ch_predicted_possible_neoepitopes_II, by:0, remainder:true) + ) // Preprocess resolved neoepitopes in a format that MHCNuggets understands PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv) // Predict class 2 MHCNuggets - PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:1)) + PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:0)) // Class 2 MHCNuggets Postprocessing - POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:1)) + POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:0)) // If there was no prediction performed on class 1 if ( !params.predict_class_1 ) { // Add information to software versions @@ -396,34 +430,32 @@ workflow MHCQUANT { } } ////////////////////////////////////////////////////////////////////////////////////////////// - if ( params.predict_RT ) { + filter_q_value = filter_q_value.map{ it -> [it[1], it[2]] } // Train Retention Times Predictor OPENMS_RTMODEL(filter_q_value) // Retention Times Predictor Found Peptides - OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0,1])) + OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0])) // Retention Times Predictor possible Neoepitopes - OPENMS_RTPREDICT_NEOEPITOPES(ch_predicted_possible_neoepitopes.mix(ch_predicted_possible_neoepitopes_II).join(OPENMS_RTMODEL.out.complete, by:[0,1])) + OPENMS_RTPREDICT_NEOEPITOPES(ch_predicted_possible_neoepitopes.mix(ch_predicted_possible_neoepitopes_II).join(OPENMS_RTMODEL.out.complete, by:[0])) } /* - * MODULE: Pipeline reporting - */ + * MODULE: Pipeline reporting + */ ch_software_versions .map { it -> if (it) [ it.baseName, it ] } .groupTuple() .map { it[1][0] } .flatten() .collect() - .set { ch_software_versions } + .set { ch_software_versions } GET_SOFTWARE_VERSIONS ( ch_software_versions.map { it }.collect() - ) - + ) } - //////////////////////////////////////////////////// /* -- COMPLETION EMAIL -- */ //////////////////////////////////////////////////// From 38217f138eb95ef76c7197ad93804f873c915025 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 22 Jul 2021 16:31:52 +0200 Subject: [PATCH 091/112] Addinf the modules.json, modifying the nextflow.config, renaming .nf-core-lint.yaml -> .nf-core.yml, and removal of unused nf-core software --- .nf-core-lint.yaml => .nf-core.yml | 0 modules.json | 5 ++ modules/nf-core/software/fastqc/functions.nf | 59 --------------- modules/nf-core/software/fastqc/main.nf | 47 ------------ modules/nf-core/software/fastqc/meta.yml | 72 ------------------- modules/nf-core/software/multiqc/functions.nf | 59 --------------- modules/nf-core/software/multiqc/main.nf | 35 --------- modules/nf-core/software/multiqc/meta.yml | 60 ---------------- nextflow.config | 2 +- 9 files changed, 6 insertions(+), 333 deletions(-) rename .nf-core-lint.yaml => .nf-core.yml (100%) create mode 100644 modules.json delete mode 100644 modules/nf-core/software/fastqc/functions.nf delete mode 100644 modules/nf-core/software/fastqc/main.nf delete mode 100644 modules/nf-core/software/fastqc/meta.yml delete mode 100644 modules/nf-core/software/multiqc/functions.nf delete mode 100644 modules/nf-core/software/multiqc/main.nf delete mode 100644 modules/nf-core/software/multiqc/meta.yml diff --git a/.nf-core-lint.yaml b/.nf-core.yml similarity index 100% rename from .nf-core-lint.yaml rename to .nf-core.yml diff --git a/modules.json b/modules.json new file mode 100644 index 00000000..e5f4a905 --- /dev/null +++ b/modules.json @@ -0,0 +1,5 @@ +{ + "name": "nf-core/mhcquant", + "homePage": "https://github.com/nf-core/mhcquant", + "repos": {} +} \ No newline at end of file diff --git a/modules/nf-core/software/fastqc/functions.nf b/modules/nf-core/software/fastqc/functions.nf deleted file mode 100644 index d25eea86..00000000 --- a/modules/nf-core/software/fastqc/functions.nf +++ /dev/null @@ -1,59 +0,0 @@ -/* - * ----------------------------------------------------- - * Utility functions used in nf-core DSL2 module files - * ----------------------------------------------------- - */ - -/* - * Extract name of software tool from process name using $task.process - */ -def getSoftwareName(task_process) { - return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() -} - -/* - * Function to initialise default values and to generate a Groovy Map of available options for nf-core modules - */ -def initOptions(Map args) { - def Map options = [:] - options.args = args.args ?: '' - options.args2 = args.args2 ?: '' - options.publish_by_id = args.publish_by_id ?: false - options.publish_dir = args.publish_dir ?: '' - options.publish_files = args.publish_files - options.suffix = args.suffix ?: '' - return options -} - -/* - * Tidy up and join elements of a list to return a path string - */ -def getPathFromList(path_list) { - def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries - paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes - return paths.join('/') -} - -/* - * Function to save/publish module results - */ -def saveFiles(Map args) { - if (!args.filename.endsWith('.version.txt')) { - def ioptions = initOptions(args.options) - def path_list = [ ioptions.publish_dir ?: args.publish_dir ] - if (ioptions.publish_by_id) { - path_list.add(args.publish_id) - } - if (ioptions.publish_files instanceof Map) { - for (ext in ioptions.publish_files) { - if (args.filename.endsWith(ext.key)) { - def ext_list = path_list.collect() - ext_list.add(ext.value) - return "${getPathFromList(ext_list)}/$args.filename" - } - } - } else if (ioptions.publish_files == null) { - return "${getPathFromList(path_list)}/$args.filename" - } - } -} diff --git a/modules/nf-core/software/fastqc/main.nf b/modules/nf-core/software/fastqc/main.nf deleted file mode 100644 index 3cb510ac..00000000 --- a/modules/nf-core/software/fastqc/main.nf +++ /dev/null @@ -1,47 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] -def options = initOptions(params.options) - -process FASTQC { - tag "$meta.id" - label 'process_medium' - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:getSoftwareName(task.process), publish_id:meta.id) } - - conda (params.enable_conda ? "bioconda::fastqc=0.11.9" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0" - } else { - container "quay.io/biocontainers/fastqc:0.11.9--0" - } - - input: - tuple val(meta), path(reads) - - output: - tuple val(meta), path("*.html"), emit: html - tuple val(meta), path("*.zip") , emit: zip - path "*.version.txt" , emit: version - - script: - // Add soft-links to original FastQs for consistent naming in pipeline - def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${meta.id}.${options.suffix}" : "${meta.id}" - if (meta.single_end) { - """ - [ ! -f ${prefix}.fastq.gz ] && ln -s $reads ${prefix}.fastq.gz - fastqc $options.args --threads $task.cpus ${prefix}.fastq.gz - fastqc --version | sed -e "s/FastQC v//g" > ${software}.version.txt - """ - } else { - """ - [ ! -f ${prefix}_1.fastq.gz ] && ln -s ${reads[0]} ${prefix}_1.fastq.gz - [ ! -f ${prefix}_2.fastq.gz ] && ln -s ${reads[1]} ${prefix}_2.fastq.gz - fastqc $options.args --threads $task.cpus ${prefix}_1.fastq.gz ${prefix}_2.fastq.gz - fastqc --version | sed -e "s/FastQC v//g" > ${software}.version.txt - """ - } -} diff --git a/modules/nf-core/software/fastqc/meta.yml b/modules/nf-core/software/fastqc/meta.yml deleted file mode 100644 index 413aad8d..00000000 --- a/modules/nf-core/software/fastqc/meta.yml +++ /dev/null @@ -1,72 +0,0 @@ -name: fastqc -description: Run FastQC on sequenced reads -keywords: - - quality control - - qc - - adapters - - fastq -tools: - - fastqc: - description: | - FastQC gives general quality metrics about your reads. - It provides information about the quality score distribution - across your reads, the per base sequence content (%A/C/G/T). - You get information about adapter contamination and other - overrepresented sequences. - homepage: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/ - documentation: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/Help/ -params: - - outdir: - type: string - description: | - The pipeline's output directory. By default, the module will - output files into `$params.outdir/` - - publish_dir_mode: - type: string - description: | - Value for the Nextflow `publishDir` mode parameter. - Available: symlink, rellink, link, copy, copyNoFollow, move. - - enable_conda: - type: boolean - description: | - Run the module with Conda using the software specified - via the `conda` directive - - singularity_pull_docker_container: - type: boolean - description: | - Instead of directly downloading Singularity images for use with Singularity, - force the workflow to pull and convert Docker containers instead. -input: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - reads: - type: file - description: | - List of input FastQ files of size 1 and 2 for single-end and paired-end data, - respectively. -output: - - meta: - type: map - description: | - Groovy Map containing sample information - e.g. [ id:'test', single_end:false ] - - html: - type: file - description: FastQC report - pattern: "*_{fastqc.html}" - - zip: - type: file - description: FastQC report archive - pattern: "*_{fastqc.zip}" - - version: - type: file - description: File containing software version - pattern: "*.{version.txt}" -authors: - - "@drpatelh" - - "@grst" - - "@ewels" - - "@FelixKrueger" diff --git a/modules/nf-core/software/multiqc/functions.nf b/modules/nf-core/software/multiqc/functions.nf deleted file mode 100644 index d25eea86..00000000 --- a/modules/nf-core/software/multiqc/functions.nf +++ /dev/null @@ -1,59 +0,0 @@ -/* - * ----------------------------------------------------- - * Utility functions used in nf-core DSL2 module files - * ----------------------------------------------------- - */ - -/* - * Extract name of software tool from process name using $task.process - */ -def getSoftwareName(task_process) { - return task_process.tokenize(':')[-1].tokenize('_')[0].toLowerCase() -} - -/* - * Function to initialise default values and to generate a Groovy Map of available options for nf-core modules - */ -def initOptions(Map args) { - def Map options = [:] - options.args = args.args ?: '' - options.args2 = args.args2 ?: '' - options.publish_by_id = args.publish_by_id ?: false - options.publish_dir = args.publish_dir ?: '' - options.publish_files = args.publish_files - options.suffix = args.suffix ?: '' - return options -} - -/* - * Tidy up and join elements of a list to return a path string - */ -def getPathFromList(path_list) { - def paths = path_list.findAll { item -> !item?.trim().isEmpty() } // Remove empty entries - paths = paths.collect { it.trim().replaceAll("^[/]+|[/]+\$", "") } // Trim whitespace and trailing slashes - return paths.join('/') -} - -/* - * Function to save/publish module results - */ -def saveFiles(Map args) { - if (!args.filename.endsWith('.version.txt')) { - def ioptions = initOptions(args.options) - def path_list = [ ioptions.publish_dir ?: args.publish_dir ] - if (ioptions.publish_by_id) { - path_list.add(args.publish_id) - } - if (ioptions.publish_files instanceof Map) { - for (ext in ioptions.publish_files) { - if (args.filename.endsWith(ext.key)) { - def ext_list = path_list.collect() - ext_list.add(ext.value) - return "${getPathFromList(ext_list)}/$args.filename" - } - } - } else if (ioptions.publish_files == null) { - return "${getPathFromList(path_list)}/$args.filename" - } - } -} diff --git a/modules/nf-core/software/multiqc/main.nf b/modules/nf-core/software/multiqc/main.nf deleted file mode 100644 index ff1175fc..00000000 --- a/modules/nf-core/software/multiqc/main.nf +++ /dev/null @@ -1,35 +0,0 @@ -// Import generic module functions -include { initOptions; saveFiles; getSoftwareName } from './functions' - -params.options = [:] -def options = initOptions(params.options) - -process MULTIQC { - label 'process_medium' - publishDir "${params.outdir}", - mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename: filename, options: params.options, publish_dir: getSoftwareName(task.process), publish_id: '') } - - conda (params.enable_conda ? "bioconda::multiqc=1.9" : null) - if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { - container "https://depot.galaxyproject.org/singularity/multiqc:1.9--pyh9f0ad1d_0" - } else { - container "quay.io/biocontainers/multiqc:1.9--pyh9f0ad1d_0" - } - - input: - path multiqc_files - - output: - path "*multiqc_report.html", emit: report - path "*_data" , emit: data - path "*_plots" , optional:true, emit: plots - path "*.version.txt" , emit: version - - script: - def software = getSoftwareName(task.process) - """ - multiqc -f $options.args . - multiqc --version | sed -e "s/multiqc, version //g" > ${software}.version.txt - """ -} diff --git a/modules/nf-core/software/multiqc/meta.yml b/modules/nf-core/software/multiqc/meta.yml deleted file mode 100644 index 02f4b415..00000000 --- a/modules/nf-core/software/multiqc/meta.yml +++ /dev/null @@ -1,60 +0,0 @@ -name: MultiQC -description: Aggregate results from bioinformatics analyses across many samples into a single report -keywords: - - QC - - bioinformatics tools - - Beautiful stand-alone HTML report -tools: - - multiqc: - description: | - MultiQC searches a given directory for analysis logs and compiles a HTML report. - It's a general use tool, perfect for summarising the output from numerous bioinformatics tools. - homepage: https://multiqc.info/ - documentation: https://multiqc.info/docs/ -params: - - outdir: - type: string - description: | - The pipeline's output directory. By default, the module will - output files into `$params.outdir/` - - publish_dir_mode: - type: string - description: | - Value for the Nextflow `publishDir` mode parameter. - Available: symlink, rellink, link, copy, copyNoFollow, move. - - enable_conda: - type: boolean - description: | - Run the module with Conda using the software specified - via the `conda` directive - - singularity_pull_docker_container: - type: boolean - description: | - Instead of directly downloading Singularity images for use with Singularity, - force the workflow to pull and convert Docker containers instead. -input: - - multiqc_files: - type: file - description: | - List of reports / files recognised by MultiQC, for example the html and zip output of FastQC -output: - - report: - type: file - description: MultiQC report file - pattern: "multiqc_report.html" - - data: - type: dir - description: MultiQC data dir - pattern: "multiqc_data" - - plots: - type: file - description: Plots created by MultiQC - pattern: "*_data" - - version: - type: file - description: File containing software version - pattern: "*.{version.txt}" -authors: - - "@abhi18av" - - "@bunop" - - "@drpatelh" diff --git a/nextflow.config b/nextflow.config index 982a8a42..79dc453e 100644 --- a/nextflow.config +++ b/nextflow.config @@ -57,7 +57,7 @@ params { variant_frameshift_filter = false variant_snp_filter = false outdir = './results' - schema_ignore_params = 'genomes,input_paths,modules' + schema_ignore_params = 'genomes,input_paths' // workflow defaults peptide_min_length = 8 From d4d0af8325593b3a0a2d0fba14d62bb03e8e9bc5 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Thu, 22 Jul 2021 16:34:36 +0200 Subject: [PATCH 092/112] linting fix unchanged files --- .github/CONTRIBUTING.md | 2 +- .github/ISSUE_TEMPLATE/bug_report.md | 5 +- .github/PULL_REQUEST_TEMPLATE.md | 5 +- .github/workflows/linting.yml | 23 +- .gitignore | 1 - assets/sendmail_template.txt | 36 +- bin/scrape_software_versions.py | 15 +- docs/README.md | 4 +- lib/NfcoreSchema.groovy | 564 ++++++++++++--------------- 9 files changed, 307 insertions(+), 348 deletions(-) mode change 100644 => 100755 lib/NfcoreSchema.groovy diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index bc70bebd..aaa81423 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -74,7 +74,7 @@ If you wish to contribute a new step, please use the following coding standards: 7. Add sanity checks for all relevant parameters. 8. Add any new software to the `scrape_software_versions.py` script in `bin/` and the version command to the `scrape_software_versions` process in `main.nf`. 9. Do local tests that the new code works properly and as expected. -10. Add a new test command in `.github/workflow/ci.yaml`. +10. Add a new test command in `.github/workflow/ci.yml`. 11. If applicable add a [MultiQC](https://https://multiqc.info/) module. 12. Update MultiQC config `assets/multiqc_config.yaml` so relevant suffixes, name clean up, General Statistics Table column order, and module figures are in the right order. 13. Optional: Add any descriptions of MultiQC report sections and output files to `docs/output.md`. diff --git a/.github/ISSUE_TEMPLATE/bug_report.md b/.github/ISSUE_TEMPLATE/bug_report.md index 380f093b..ea229fab 100644 --- a/.github/ISSUE_TEMPLATE/bug_report.md +++ b/.github/ISSUE_TEMPLATE/bug_report.md @@ -18,7 +18,7 @@ Please delete this text and anything that's not relevant from the template below I have checked the following places for your error: - [ ] [nf-core website: troubleshooting](https://nf-co.re/usage/troubleshooting) -- [ ] [nf-core/mhcquant pipeline documentation](https://nf-co.re/nf-core/mhcquant/usage) +- [ ] [nf-core/mhcquant pipeline documentation](https://nf-co.re/mhcquant/usage) ## Description of the bug @@ -51,13 +51,12 @@ Have you provided the following extra information/files: ## Nextflow Installation -- Version: +- Version: ## Container engine - Engine: - version: -- Image tag: ## Additional context diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 3306fbf3..8c2143be 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -10,13 +10,14 @@ Remember that PRs should be made against the dev branch, unless you're preparing Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) --> + ## PR checklist - [ ] This comment contains a description of changes (with reason). - [ ] If you've fixed a bug or added code that should be tested, add tests! - - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. + - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) + - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. - [ ] Make sure your code lints (`nf-core lint .`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fcde400c..fbde5cf8 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -18,7 +18,7 @@ jobs: - name: Install markdownlint run: npm install -g markdownlint-cli - name: Run Markdownlint - run: markdownlint ${GITHUB_WORKSPACE} -c ${GITHUB_WORKSPACE}/.github/markdownlint.yml + run: markdownlint . # If the above check failed, post a comment on the PR explaining the failure - name: Post PR comment @@ -35,8 +35,8 @@ jobs: * On Mac: `brew install markdownlint-cli` * Everything else: [Install `npm`](https://www.npmjs.com/get-npm) then [install `markdownlint-cli`](https://www.npmjs.com/package/markdownlint-cli) (`npm install -g markdownlint-cli`) * Fix the markdown errors - * Automatically: `markdownlint . --config .github/markdownlint.yml --fix` - * Manually resolve anything left from `markdownlint . --config .github/markdownlint.yml` + * Automatically: `markdownlint . --fix` + * Manually resolve anything left from `markdownlint .` Once you push these changes the test should pass, and you can hide this comment :+1: @@ -46,6 +46,20 @@ jobs: repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false + EditorConfig: + runs-on: ubuntu-latest + steps: + - uses: actions/checkout@v2 + + - uses: actions/setup-node@v1 + with: + node-version: "10" + + - name: Install editorconfig-checker + run: npm install -g editorconfig-checker + + - name: Run ECLint check + run: editorconfig-checker -exclude README.md $(git ls-files | grep -v test) YAML: runs-on: ubuntu-latest @@ -84,7 +98,6 @@ jobs: repo-token: ${{ secrets.GITHUB_TOKEN }} allow-repeats: false - nf-core: runs-on: ubuntu-latest steps: @@ -114,7 +127,7 @@ jobs: GITHUB_COMMENTS_URL: ${{ github.event.pull_request.comments_url }} GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} GITHUB_PR_COMMIT: ${{ github.event.pull_request.head.sha }} - run: nf-core -l lint_log.txt lint ${GITHUB_WORKSPACE} --markdown lint_results.md + run: nf-core -l lint_log.txt lint --dir ${GITHUB_WORKSPACE} --markdown lint_results.md - name: Save PR number if: ${{ always() }} diff --git a/.gitignore b/.gitignore index aa4bb5b3..5124c9ac 100644 --- a/.gitignore +++ b/.gitignore @@ -3,7 +3,6 @@ work/ data/ results/ .DS_Store -tests/ testing/ testing* *.pyc diff --git a/assets/sendmail_template.txt b/assets/sendmail_template.txt index e20bce6b..43aaddfb 100644 --- a/assets/sendmail_template.txt +++ b/assets/sendmail_template.txt @@ -15,15 +15,15 @@ Content-ID: Content-Disposition: inline; filename="nf-core-mhcquant_logo.png" <% out << new File("$projectDir/assets/nf-core-mhcquant_logo.png"). - bytes. - encodeBase64(). - toString(). - tokenize( '\n' )*. - toList()*. - collate( 76 )*. - collect { it.join() }. - flatten(). - join( '\n' ) %> + bytes. + encodeBase64(). + toString(). + tokenize( '\n' )*. + toList()*. + collate( 76 )*. + collect { it.join() }. + flatten(). + join( '\n' ) %> <% if (mqcFile){ @@ -37,15 +37,15 @@ Content-ID: Content-Disposition: attachment; filename=\"${mqcFileObj.getName()}\" ${mqcFileObj. - bytes. - encodeBase64(). - toString(). - tokenize( '\n' )*. - toList()*. - collate( 76 )*. - collect { it.join() }. - flatten(). - join( '\n' )} + bytes. + encodeBase64(). + toString(). + tokenize( '\n' )*. + toList()*. + collate( 76 )*. + collect { it.join() }. + flatten(). + join( '\n' )} """ }} %> diff --git a/bin/scrape_software_versions.py b/bin/scrape_software_versions.py index 4669630d..8a5bd9ed 100755 --- a/bin/scrape_software_versions.py +++ b/bin/scrape_software_versions.py @@ -3,11 +3,12 @@ import os results = {} -version_files = [x for x in os.listdir('.') if x.endswith('.version.txt')] +version_files = [x for x in os.listdir(".") if x.endswith(".version.txt")] for version_file in version_files: - software = version_file.replace('.version.txt','') - if software == 'pipeline': - software = 'nf-core/mhcquant' + + software = version_file.replace(".version.txt", "") + if software == "pipeline": + software = "nf-core/mhcquant" with open(version_file) as fin: version = fin.read().strip() @@ -25,11 +26,11 @@
""" ) -for k, v in results.items(): +for k, v in sorted(results.items()): print("
{}
{}
".format(k, v)) print("
") # Write out regexes as csv file: -with open("software_versions.csv", "w") as f: - for k, v in results.items(): +with open("software_versions.tsv", "w") as f: + for k, v in sorted(results.items()): f.write("{}\t{}\n".format(k, v)) diff --git a/docs/README.md b/docs/README.md index b3ebaa87..03f97690 100644 --- a/docs/README.md +++ b/docs/README.md @@ -3,8 +3,8 @@ The nf-core/mhcquant documentation is split into the following pages: * [Usage](usage.md) - * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. + * An overview of how the pipeline works, how to run it and a description of all of the different command-line flags. * [Output](output.md) - * An overview of the different results produced by the pipeline and how to interpret them. + * An overview of the different results produced by the pipeline and how to interpret them. You can find a lot more documentation about installing, configuring and running nf-core pipelines on the website: [https://nf-co.re](https://nf-co.re) diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy old mode 100644 new mode 100755 index 54935ec8..8d6920dd --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -1,6 +1,6 @@ -/* - * This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. - */ +// +// This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. +// import org.everit.json.schema.Schema import org.everit.json.schema.loader.SchemaLoader @@ -13,16 +13,23 @@ import groovy.json.JsonBuilder class NfcoreSchema { - /* - * Function to loop over all parameters defined in schema and check - * whether the given paremeters adhere to the specificiations - */ + // + // Resolve Schema path relative to main workflow directory + // + public static String getSchemaPath(workflow, schema_filename='nextflow_schema.json') { + return "${workflow.projectDir}/${schema_filename}" + } + + // + // Function to loop over all parameters defined in schema and check + // whether the given parameters adhere to the specifications + // /* groovylint-disable-next-line UnusedPrivateMethodParameter */ - private static void validateParameters(params, jsonSchema, log) { + public static void validateParameters(workflow, params, log, schema_filename='nextflow_schema.json') { def has_error = false //=====================================================================// // Check for nextflow core params and unexpected params - def json = new File(jsonSchema).text + def json = new File(getSchemaPath(workflow, schema_filename=schema_filename)).text def Map schemaParams = (Map) new JsonSlurper().parseText(json).get('definitions') def nf_params = [ // Options for base `nextflow` command @@ -112,43 +119,50 @@ class NfcoreSchema { } // unexpected params def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' - if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { - unexpectedParams.push(specifiedParam) + def expectedParamsLowerCase = expectedParams.collect{ it.replace("-", "").toLowerCase() } + def specifiedParamLowerCase = specifiedParam.replace("-", "").toLowerCase() + def isCamelCaseBug = (specifiedParam.contains("-") && !expectedParams.contains(specifiedParam) && expectedParamsLowerCase.contains(specifiedParamLowerCase)) + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam) && !isCamelCaseBug) { + // Temporarily remove camelCase/camel-case params #1035 + def unexpectedParamsLowerCase = unexpectedParams.collect{ it.replace("-", "").toLowerCase()} + if (!unexpectedParamsLowerCase.contains(specifiedParamLowerCase)){ + unexpectedParams.push(specifiedParam) + } } } //=====================================================================// // Validate parameters against the schema - InputStream inputStream = new File(jsonSchema).newInputStream() - JSONObject rawSchema = new JSONObject(new JSONTokener(inputStream)) + InputStream input_stream = new File(getSchemaPath(workflow, schema_filename=schema_filename)).newInputStream() + JSONObject raw_schema = new JSONObject(new JSONTokener(input_stream)) // Remove anything that's in params.schema_ignore_params - rawSchema = removeIgnoredParams(rawSchema, params) + raw_schema = removeIgnoredParams(raw_schema, params) - Schema schema = SchemaLoader.load(rawSchema) + Schema schema = SchemaLoader.load(raw_schema) // Clean the parameters def cleanedParams = cleanParameters(params) // Convert to JSONObject def jsonParams = new JsonBuilder(cleanedParams) - JSONObject paramsJSON = new JSONObject(jsonParams.toString()) + JSONObject params_json = new JSONObject(jsonParams.toString()) // Validate try { - schema.validate(paramsJSON) + schema.validate(params_json) } catch (ValidationException e) { println '' log.error 'ERROR: Validation of pipeline parameters failed!' JSONObject exceptionJSON = e.toJSON() - printExceptions(exceptionJSON, paramsJSON, log) + printExceptions(exceptionJSON, params_json, log) println '' has_error = true } // Check for unexpected parameters if (unexpectedParams.size() > 0) { - Map colors = log_colours(params.monochrome_logs) + Map colors = NfcoreTemplate.logColours(params.monochrome_logs) println '' def warn_msg = 'Found unexpected parameters:' for (unexpectedParam in unexpectedParams) { @@ -164,266 +178,17 @@ class NfcoreSchema { } } - // Loop over nested exceptions and print the causingException - private static void printExceptions(exJSON, paramsJSON, log) { - def causingExceptions = exJSON['causingExceptions'] - if (causingExceptions.length() == 0) { - def m = exJSON['message'] =~ /required key \[([^\]]+)\] not found/ - // Missing required param - if (m.matches()) { - log.error "* Missing required parameter: --${m[0][1]}" - } - // Other base-level error - else if (exJSON['pointerToViolation'] == '#') { - log.error "* ${exJSON['message']}" - } - // Error with specific param - else { - def param = exJSON['pointerToViolation'] - ~/^#\// - def param_val = paramsJSON[param].toString() - log.error "* --${param}: ${exJSON['message']} (${param_val})" - } - } - for (ex in causingExceptions) { - printExceptions(ex, paramsJSON, log) - } - } - - // Remove an element from a JSONArray - private static JSONArray removeElement(jsonArray, element){ - def list = [] - int len = jsonArray.length() - for (int i=0;i - if(rawSchema.keySet().contains('definitions')){ - rawSchema.definitions.each { definition -> - for (key in definition.keySet()){ - if (definition[key].get("properties").keySet().contains(ignore_param)){ - // Remove the param to ignore - definition[key].get("properties").remove(ignore_param) - // If the param was required, change this - if (definition[key].has("required")) { - def cleaned_required = removeElement(definition[key].required, ignore_param) - definition[key].put("required", cleaned_required) - } - } - } - } - } - if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').keySet().contains(ignore_param)) { - rawSchema.get("properties").remove(ignore_param) - } - if(rawSchema.keySet().contains('required') && rawSchema.required.contains(ignore_param)) { - def cleaned_required = removeElement(rawSchema.required, ignore_param) - rawSchema.put("required", cleaned_required) - } - } - return rawSchema - } - - private static Map cleanParameters(params) { - def new_params = params.getClass().newInstance(params) - for (p in params) { - // remove anything evaluating to false - if (!p['value']) { - new_params.remove(p.key) - } - // Cast MemoryUnit to String - if (p['value'].getClass() == nextflow.util.MemoryUnit) { - new_params.replace(p.key, p['value'].toString()) - } - // Cast Duration to String - if (p['value'].getClass() == nextflow.util.Duration) { - new_params.replace(p.key, p['value'].toString()) - } - // Cast LinkedHashMap to String - if (p['value'].getClass() == LinkedHashMap) { - new_params.replace(p.key, p['value'].toString()) - } - } - return new_params - } - - /* - * This method tries to read a JSON params file - */ - private static LinkedHashMap params_load(String json_schema) { - def params_map = new LinkedHashMap() - try { - params_map = params_read(json_schema) - } catch (Exception e) { - println "Could not read parameters settings from JSON. $e" - params_map = new LinkedHashMap() - } - return params_map - } - - private static Map log_colours(Boolean monochrome_logs) { - Map colorcodes = [:] - - // Reset / Meta - colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" - colorcodes['bold'] = monochrome_logs ? '' : "\033[1m" - colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" - colorcodes['underlined'] = monochrome_logs ? '' : "\033[4m" - colorcodes['blink'] = monochrome_logs ? '' : "\033[5m" - colorcodes['reverse'] = monochrome_logs ? '' : "\033[7m" - colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" - - // Regular Colors - colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" - colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" - colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" - colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" - colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" - colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" - colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" - colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" - - // Bold - colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" - colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" - colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" - colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" - colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" - colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" - colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" - colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" - - // Underline - colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" - colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" - colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" - colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" - colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" - colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" - colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" - colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" - - // High Intensity - colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" - colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" - colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" - colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" - colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" - colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" - colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" - colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" - - // Bold High Intensity - colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" - colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" - colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" - colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" - colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" - colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" - colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" - colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" - - return colorcodes - } - - static String dashed_line(monochrome_logs) { - Map colors = log_colours(monochrome_logs) - return "-${colors.dim}----------------------------------------------------${colors.reset}-" - } - - /* - Method to actually read in JSON file using Groovy. - Group (as Key), values are all parameters - - Parameter1 as Key, Description as Value - - Parameter2 as Key, Description as Value - .... - Group - - - */ - private static LinkedHashMap params_read(String json_schema) throws Exception { - def json = new File(json_schema).text - def Map schema_definitions = (Map) new JsonSlurper().parseText(json).get('definitions') - def Map schema_properties = (Map) new JsonSlurper().parseText(json).get('properties') - /* Tree looks like this in nf-core schema - * definitions <- this is what the first get('definitions') gets us - group 1 - title - description - properties - parameter 1 - type - description - parameter 2 - type - description - group 2 - title - description - properties - parameter 1 - type - description - * properties <- parameters can also be ungrouped, outside of definitions - parameter 1 - type - description - */ - - // Grouped params - def params_map = new LinkedHashMap() - schema_definitions.each { key, val -> - def Map group = schema_definitions."$key".properties // Gets the property object of the group - def title = schema_definitions."$key".title - def sub_params = new LinkedHashMap() - group.each { innerkey, value -> - sub_params.put(innerkey, value) - } - params_map.put(title, sub_params) - } - - // Ungrouped params - def ungrouped_params = new LinkedHashMap() - schema_properties.each { innerkey, value -> - ungrouped_params.put(innerkey, value) - } - params_map.put("Other parameters", ungrouped_params) - - return params_map - } - - /* - * Get maximum number of characters across all parameter names - */ - private static Integer params_max_chars(params_map) { - Integer max_chars = 0 - for (group in params_map.keySet()) { - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - if (param.size() > max_chars) { - max_chars = param.size() - } - } - } - return max_chars - } - - /* - * Beautify parameters for --help - */ - private static String params_help(workflow, params, json_schema, command) { - Map colors = log_colours(params.monochrome_logs) + // + // Beautify parameters for --help + // + public static String paramsHelp(workflow, params, command, schema_filename='nextflow_schema.json') { + Map colors = NfcoreTemplate.logColours(params.monochrome_logs) Integer num_hidden = 0 String output = '' output += 'Typical pipeline command:\n\n' output += " ${colors.cyan}${command}${colors.reset}\n\n" - Map params_map = params_load(json_schema) - Integer max_chars = params_max_chars(params_map) + 1 + Map params_map = paramsLoad(getSchemaPath(workflow, schema_filename=schema_filename)) + Integer max_chars = paramsMaxChars(params_map) + 1 Integer desc_indent = max_chars + 14 Integer dec_linewidth = 160 - desc_indent for (group in params_map.keySet()) { @@ -463,18 +228,17 @@ class NfcoreSchema { output += group_output } } - output += dashed_line(params.monochrome_logs) if (num_hidden > 0){ - output += colors.dim + "\n Hiding $num_hidden params, use --show_hidden_params to show.\n" + colors.reset - output += dashed_line(params.monochrome_logs) + output += colors.dim + "!! Hiding $num_hidden params, use --show_hidden_params to show them !!\n" + colors.reset } + output += NfcoreTemplate.dashedLine(params.monochrome_logs) return output } - /* - * Groovy Map summarising parameters/workflow options used by the pipeline - */ - private static LinkedHashMap params_summary_map(workflow, params, json_schema) { + // + // Groovy Map summarising parameters/workflow options used by the pipeline + // + public static LinkedHashMap paramsSummaryMap(workflow, params, schema_filename='nextflow_schema.json') { // Get a selection of core Nextflow workflow options def Map workflow_summary = [:] if (workflow.revision) { @@ -482,10 +246,10 @@ class NfcoreSchema { } workflow_summary['runName'] = workflow.runName if (workflow.containerEngine) { - workflow_summary['containerEngine'] = "$workflow.containerEngine" + workflow_summary['containerEngine'] = workflow.containerEngine } if (workflow.container) { - workflow_summary['container'] = "$workflow.container" + workflow_summary['container'] = workflow.container } workflow_summary['launchDir'] = workflow.launchDir workflow_summary['workDir'] = workflow.workDir @@ -497,7 +261,7 @@ class NfcoreSchema { // Get pipeline parameters defined in JSON Schema def Map params_summary = [:] def blacklist = ['hostnames'] - def params_map = params_load(json_schema) + def params_map = paramsLoad(getSchemaPath(workflow, schema_filename=schema_filename)) for (group in params_map.keySet()) { def sub_params = new LinkedHashMap() def group_params = params_map.get(group) // This gets the parameters of that particular group @@ -506,17 +270,7 @@ class NfcoreSchema { def params_value = params.get(param) def schema_value = group_params.get(param).default def param_type = group_params.get(param).type - if (schema_value == null) { - if (param_type == 'boolean') { - schema_value = false - } - if (param_type == 'string') { - schema_value = '' - } - if (param_type == 'integer') { - schema_value = 0 - } - } else { + if (schema_value != null) { if (param_type == 'string') { if (schema_value.contains('$projectDir') || schema_value.contains('${projectDir}')) { def sub_string = schema_value.replace('\$projectDir', '') @@ -535,8 +289,13 @@ class NfcoreSchema { } } - if (params_value != schema_value) { - sub_params.put("$param", params_value) + // We have a default in the schema, and this isn't it + if (schema_value != null && params_value != schema_value) { + sub_params.put(param, params_value) + } + // No default in the schema, and this isn't empty + else if (schema_value == null && params_value != "" && params_value != null && params_value != false) { + sub_params.put(param, params_value) } } } @@ -545,27 +304,214 @@ class NfcoreSchema { return [ 'Core Nextflow options' : workflow_summary ] << params_summary } - /* - * Beautify parameters for summary and return as string - */ - private static String params_summary_log(workflow, params, json_schema) { + // + // Beautify parameters for summary and return as string + // + public static String paramsSummaryLog(workflow, params) { + Map colors = NfcoreTemplate.logColours(params.monochrome_logs) String output = '' - def params_map = params_summary_map(workflow, params, json_schema) - def max_chars = params_max_chars(params_map) + def params_map = paramsSummaryMap(workflow, params) + def max_chars = paramsMaxChars(params_map) for (group in params_map.keySet()) { def group_params = params_map.get(group) // This gets the parameters of that particular group if (group_params) { - output += group + '\n' + output += colors.bold + group + colors.reset + '\n' for (param in group_params.keySet()) { - output += " \u001B[1m" + param.padRight(max_chars) + ": \u001B[1m" + group_params.get(param) + '\n' + output += " " + colors.blue + param.padRight(max_chars) + ": " + colors.green + group_params.get(param) + colors.reset + '\n' } output += '\n' } } - output += "[Only displaying parameters that differ from pipeline default]\n" - output += dashed_line(params.monochrome_logs) - output += '\n\n' + dashed_line(params.monochrome_logs) + output += "!! Only displaying parameters that differ from the pipeline defaults !!\n" + output += NfcoreTemplate.dashedLine(params.monochrome_logs) return output } + // + // Loop over nested exceptions and print the causingException + // + private static void printExceptions(ex_json, params_json, log) { + def causingExceptions = ex_json['causingExceptions'] + if (causingExceptions.length() == 0) { + def m = ex_json['message'] =~ /required key \[([^\]]+)\] not found/ + // Missing required param + if (m.matches()) { + log.error "* Missing required parameter: --${m[0][1]}" + } + // Other base-level error + else if (ex_json['pointerToViolation'] == '#') { + log.error "* ${ex_json['message']}" + } + // Error with specific param + else { + def param = ex_json['pointerToViolation'] - ~/^#\// + def param_val = params_json[param].toString() + log.error "* --${param}: ${ex_json['message']} (${param_val})" + } + } + for (ex in causingExceptions) { + printExceptions(ex, params_json, log) + } + } + + // + // Remove an element from a JSONArray + // + private static JSONArray removeElement(json_array, element) { + def list = [] + int len = json_array.length() + for (int i=0;i + if(raw_schema.keySet().contains('definitions')){ + raw_schema.definitions.each { definition -> + for (key in definition.keySet()){ + if (definition[key].get("properties").keySet().contains(ignore_param)){ + // Remove the param to ignore + definition[key].get("properties").remove(ignore_param) + // If the param was required, change this + if (definition[key].has("required")) { + def cleaned_required = removeElement(definition[key].required, ignore_param) + definition[key].put("required", cleaned_required) + } + } + } + } + } + if(raw_schema.keySet().contains('properties') && raw_schema.get('properties').keySet().contains(ignore_param)) { + raw_schema.get("properties").remove(ignore_param) + } + if(raw_schema.keySet().contains('required') && raw_schema.required.contains(ignore_param)) { + def cleaned_required = removeElement(raw_schema.required, ignore_param) + raw_schema.put("required", cleaned_required) + } + } + return raw_schema + } + + // + // Clean and check parameters relative to Nextflow native classes + // + private static Map cleanParameters(params) { + def new_params = params.getClass().newInstance(params) + for (p in params) { + // remove anything evaluating to false + if (!p['value']) { + new_params.remove(p.key) + } + // Cast MemoryUnit to String + if (p['value'].getClass() == nextflow.util.MemoryUnit) { + new_params.replace(p.key, p['value'].toString()) + } + // Cast Duration to String + if (p['value'].getClass() == nextflow.util.Duration) { + new_params.replace(p.key, p['value'].toString().replaceFirst(/d(?!\S)/, "day")) + } + // Cast LinkedHashMap to String + if (p['value'].getClass() == LinkedHashMap) { + new_params.replace(p.key, p['value'].toString()) + } + } + return new_params + } + + // + // This function tries to read a JSON params file + // + private static LinkedHashMap paramsLoad(String json_schema) { + def params_map = new LinkedHashMap() + try { + params_map = paramsRead(json_schema) + } catch (Exception e) { + println "Could not read parameters settings from JSON. $e" + params_map = new LinkedHashMap() + } + return params_map + } + + // + // Method to actually read in JSON file using Groovy. + // Group (as Key), values are all parameters + // - Parameter1 as Key, Description as Value + // - Parameter2 as Key, Description as Value + // .... + // Group + // - + private static LinkedHashMap paramsRead(String json_schema) throws Exception { + def json = new File(json_schema).text + def Map schema_definitions = (Map) new JsonSlurper().parseText(json).get('definitions') + def Map schema_properties = (Map) new JsonSlurper().parseText(json).get('properties') + /* Tree looks like this in nf-core schema + * definitions <- this is what the first get('definitions') gets us + group 1 + title + description + properties + parameter 1 + type + description + parameter 2 + type + description + group 2 + title + description + properties + parameter 1 + type + description + * properties <- parameters can also be ungrouped, outside of definitions + parameter 1 + type + description + */ + + // Grouped params + def params_map = new LinkedHashMap() + schema_definitions.each { key, val -> + def Map group = schema_definitions."$key".properties // Gets the property object of the group + def title = schema_definitions."$key".title + def sub_params = new LinkedHashMap() + group.each { innerkey, value -> + sub_params.put(innerkey, value) + } + params_map.put(title, sub_params) + } + + // Ungrouped params + def ungrouped_params = new LinkedHashMap() + schema_properties.each { innerkey, value -> + ungrouped_params.put(innerkey, value) + } + params_map.put("Other parameters", ungrouped_params) + + return params_map + } + + // + // Get maximum number of characters across all parameter names + // + private static Integer paramsMaxChars(params_map) { + Integer max_chars = 0 + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (param.size() > max_chars) { + max_chars = param.size() + } + } + } + return max_chars + } } From a762b8e3adc1399ea6536b15b800cf5b1686495c Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 23 Jul 2021 09:19:11 +0200 Subject: [PATCH 093/112] Add process label and modify the awsfulltest.yml --- .github/workflows/awsfulltest.yml | 52 ++- .markdownlint.yml | 16 + CITATIONS.md | 39 +++ lib/NfcoreSchema.groovy | 2 +- lib/NfcoreTemplate.groovy | 298 ++++++++++++++++++ lib/Utils.groovy | 47 +++ lib/WorkflowMain.groovy | 93 ++++++ modules/local/generate_proteins_from_vcf.nf | 3 + modules/local/get_software_versions.nf | 1 + modules/local/openms_cometadapter.nf | 2 +- modules/local/openms_decoydatabase.nf | 1 + modules/local/openms_falsediscoveryrate.nf | 1 + .../openms_featurefinderidentification.nf | 3 + .../local/openms_featurelinkerunlabeledkd.nf | 1 + modules/local/openms_idconflictresolver.nf | 1 + modules/local/openms_idfilter.nf | 1 + modules/local/openms_idmerger.nf | 1 + .../local/openms_mapaligneridentification.nf | 1 + modules/local/openms_maprttransformer.nf | 1 + modules/local/openms_mztabexporter.nf | 1 + modules/local/openms_peakpickerhires.nf | 1 + modules/local/openms_peptideindexer.nf | 1 + modules/local/openms_percolatoradapter.nf | 1 + modules/local/openms_psmfeatureextractor.nf | 1 + modules/local/openms_rtmodel.nf | 1 + modules/local/openms_rtpredict.nf | 1 + modules/local/openms_textexporter.nf | 1 + modules/local/openms_thermorawfileparser.nf | 3 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 2 + ...postprocess_peptides_mhcnuggets_class_2.nf | 1 + .../predict_neoepitopes_mhcflurry_class_1.nf | 3 + .../predict_neoepitopes_mhcnuggets_class_2.nf | 1 + .../predict_peptides_mhcflurry_class_1.nf | 3 +- .../predict_peptides_mhcnuggets_class_2.nf | 3 +- .../predict_possible_class_2_neoepitopes.nf | 3 +- modules/local/predict_possible_neoepitopes.nf | 5 +- modules/local/predict_psms.nf | 3 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 3 +- .../preprocess_peptides_mhcnuggets_class_2.nf | 3 +- .../resolve_found_class_2_neoepitopes.nf | 3 +- modules/local/resolve_found_neoepitopes.nf | 1 + modules/local/samplesheet_check.nf | 3 + 42 files changed, 567 insertions(+), 45 deletions(-) create mode 100644 .markdownlint.yml create mode 100644 CITATIONS.md create mode 100644 lib/NfcoreTemplate.groovy create mode 100644 lib/Utils.groovy create mode 100644 lib/WorkflowMain.groovy diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 41687b1a..3f7f793b 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -1,44 +1,32 @@ name: nf-core AWS full size tests # This workflow is triggered on published releases. -# It can be additionally triggered manually with GitHub actions workflow dispatch. +# It can be additionally triggered manually with GitHub actions workflow dispatch button. # It runs the -profile 'test_full' on AWS batch on: - workflow_run: - workflows: ["nf-core Docker push (release)"] - types: [completed] + release: + types: [published] workflow_dispatch: - -env: - AWS_ACCESS_KEY_ID: ${{ secrets.AWS_ACCESS_KEY_ID }} - AWS_SECRET_ACCESS_KEY: ${{ secrets.AWS_SECRET_ACCESS_KEY }} - TOWER_ACCESS_TOKEN: ${{ secrets.AWS_TOWER_TOKEN }} - AWS_JOB_DEFINITION: ${{ secrets.AWS_JOB_DEFINITION }} - AWS_JOB_QUEUE: ${{ secrets.AWS_JOB_QUEUE }} - AWS_S3_BUCKET: ${{ secrets.AWS_S3_BUCKET }} - jobs: - run-awstest: + run-tower: name: Run AWS full tests if: github.repository == 'nf-core/mhcquant' runs-on: ubuntu-latest steps: - - name: Setup Miniconda - uses: conda-incubator/setup-miniconda@v2 + - name: Launch workflow via tower + uses: nf-core/tower-action@master with: - auto-update-conda: true - python-version: 3.7 - - name: Install awscli - run: conda install -c conda-forge awscli - - name: Start AWS batch job - - # Add full size test data (but still relatively small datasets for few samples) - # on the `test_full.config` test runs with only one set of parameters - # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command - run: | - aws batch submit-job \ - --region eu-west-1 \ - --job-name nf-core-mhcquant \ - --job-queue $AWS_JOB_QUEUE \ - --job-definition $AWS_JOB_DEFINITION \ - --container-overrides '{"command": ["nf-core/mhcquant", "-r '"${GITHUB_SHA}"' -profile test_full --outdir s3://'"${AWS_S3_BUCKET}"'/mhcquant/results-'"${GITHUB_SHA}"' -w s3://'"${AWS_S3_BUCKET}"'/mhcquant/work-'"${GITHUB_SHA}"' -with-tower"], "environment": [{"name": "TOWER_ACCESS_TOKEN", "value": "'"$TOWER_ACCESS_TOKEN"'"}]}' + workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} + bearer_token: ${{ secrets.TOWER_BEARER_TOKEN }} + compute_env: ${{ secrets.TOWER_COMPUTE_ENV }} + pipeline: ${{ github.repository }} + revision: ${{ github.sha }} + workdir: s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/work-${{ github.sha }} + # Add full size test data (but still relatively small datasets for few samples) + # on the `test_full.config` test runs with only one set of parameters + # Then specify `-profile test_full` instead of `-profile test` on the AWS batch command + parameters: | + { + "outdir" : "s3://${{ secrets.AWS_S3_BUCKET }}/mhcquant/results-${{ github.sha }}", + } + profiles: '[ "test_full", "aws_tower" ]' diff --git a/.markdownlint.yml b/.markdownlint.yml new file mode 100644 index 00000000..9da392f1 --- /dev/null +++ b/.markdownlint.yml @@ -0,0 +1,16 @@ +# Markdownlint configuration file +default: true +line-length: false +ul-indent: + indent: 4 +no-duplicate-header: + siblings_only: true +no-inline-html: + allowed_elements: + - img + - p + - kbd + - details + - summary +single-title: + level: 2 \ No newline at end of file diff --git a/CITATIONS.md b/CITATIONS.md new file mode 100644 index 00000000..4d0b7463 --- /dev/null +++ b/CITATIONS.md @@ -0,0 +1,39 @@ +# nf-core/rnaseq: Citations + +## [nf-core](https://pubmed.ncbi.nlm.nih.gov/32055031/) + +> Ewels PA, Peltzer A, Fillinger S, Patel H, Alneberg J, Wilm A, Garcia MU, Di Tommaso P, Nahnsen S. The nf-core framework for community-curated bioinformatics pipelines. Nat Biotechnol. 2020 Mar;38(3):276-278. doi: 10.1038/s41587-020-0439-x. PubMed PMID: 32055031. + +## [Nextflow](https://pubmed.ncbi.nlm.nih.gov/28398311/) + +> Di Tommaso P, Chatzou M, Floden EW, Barja PP, Palumbo E, Notredame C. Nextflow enables reproducible computational workflows. Nat Biotechnol. 2017 Apr 11;35(4):316-319. doi: 10.1038/nbt.3820. PubMed PMID: 28398311. + +## Pipeline tools + +* [FRED2](https://pubmed.ncbi.nlm.nih.gov/27153717/) + > Schubert B, WalzerM, Brachvogel HP, Szolek A, Mohr C, Kohlbacher O, FRED 2: an immunoinformatics framework for Python, Bioinformatics, Volume 32, Issue 13, 1 July 2016, Pages 2044–2046. doi: 10.1093/bioinformatics/btw113. PubMed PMID: 27153717; PubMed Central PMCID; PMC4920123. + +* [MHCflurry](https://pubmed.ncbi.nlm.nih.gov/27153717/) + > O'Donnell TJ, Rubinsteyn A, Bonsack M, Riemer AB, Laserson U, Hammerbacher J. MHCflurry: Open-Source Class I MHC Binding Affinity Prediction. Cell Syst. 2018 Jul 25;7(1):129-132.e4. doi: 10.1016/j.cels.2018.05.014. Epub 2018 Jun 27. PMID: 29960884. + +* [MHCnugget](https://pubmed.ncbi.nlm.nih.gov/27153717/) + > Shao XM, Bhattacharya R, Huang J, Sivakumar IKA, Tokheim C, Zheng L, Hirsch D, Kaminow B, Omdahl A, Bonsack M, Riemer AB, Velculescu VE, Anagnostou V, Pagel KA, Karchin R. High-Throughput Prediction of MHC Class I and II Neoantigens with MHCnuggets. Cancer Immunol Res. 2020 Mar;8(3):396-408. doi: 10.1158/2326-6066.CIR-19-0464. Epub 2019 Dec 23. PMID: 31871119; PMCID: PMC7056596. + +* [OpenMS](https://pubmed.ncbi.nlm.nih.gov/27575624/) + > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13, 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 + +# Software packaging/containerisation tools + +* [Anaconda](https://anaconda.com) + > Anaconda Software Distribution. Computer software. Vers. 2-2.4.0. Anaconda, Nov. 2016. Web. + +* [Bioconda](https://pubmed.ncbi.nlm.nih.gov/29967506/) + > Grüning B, Dale R, Sjödin A, Chapman BA, Rowe J, Tomkins-Tinch CH, Valieris R, Köster J; Bioconda Team. Bioconda: sustainable and comprehensive software distribution for the life sciences. Nat Methods. 2018 Jul;15(7):475-476. doi: 10.1038/s41592-018-0046-7. PubMed PMID: 29967506. + +* [BioContainers](https://pubmed.ncbi.nlm.nih.gov/28379341/) + > da Veiga Leprevost F, Grüning B, Aflitos SA, Röst HL, Uszkoreit J, Barsnes H, Vaudel M, Moreno P, Gatto L, Weber J, Bai M, Jimenez RC, Sachsenberg T, Pfeuffer J, Alvarez RV, Griss J, Nesvizhskii AI, Perez-Riverol Y. BioContainers: an open-source and community-driven framework for software standardization. Bioinformatics. 2017 Aug 15;33(16):2580-2582. doi: 10.1093/bioinformatics/btx192. PubMed PMID: 28379341; PubMed Central PMCID: PMC5870671. + +* [Docker](https://dl.acm.org/doi/10.5555/2600239.2600241) + +* [Singularity](https://pubmed.ncbi.nlm.nih.gov/28494014/) + > Kurtzer GM, Sochat V, Bauer MW. Singularity: Scientific containers for mobility of compute. PLoS One. 2017 May 11;12(5):e0177459. doi: 10.1371/journal.pone.0177459. eCollection 2017. PubMed PMID: 28494014; PubMed Central PMCID: PMC5426675. diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 8d6920dd..9fcda20f 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -514,4 +514,4 @@ class NfcoreSchema { } return max_chars } -} +} \ No newline at end of file diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy new file mode 100644 index 00000000..c6dccb67 --- /dev/null +++ b/lib/NfcoreTemplate.groovy @@ -0,0 +1,298 @@ +// +// This file holds several functions used within the nf-core pipeline template. +// + +import org.yaml.snakeyaml.Yaml + +class NfcoreTemplate { + + // + // Check AWS Batch related parameters have been specified correctly + // + public static void awsBatch(workflow, params) { + if (workflow.profile.contains('awsbatch')) { + // Check params.awsqueue and params.awsregion have been set if running on AWSBatch + assert (params.awsqueue && params.awsregion) : "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" + // Check outdir paths to be S3 buckets if running on AWSBatch + assert params.outdir.startsWith('s3:') : "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" + } + } + + // + // Check params.hostnames + // + public static void hostName(workflow, params, log) { + Map colors = logColours(params.monochrome_logs) + if (params.hostnames) { + try { + def hostname = "hostname".execute().text.trim() + params.hostnames.each { prof, hnames -> + hnames.each { hname -> + if (hostname.contains(hname) && !workflow.profile.contains(prof)) { + log.info "=${colors.yellow}====================================================${colors.reset}=\n" + + "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + + " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + + " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + + "=${colors.yellow}====================================================${colors.reset}=" + } + } + } + } catch (Exception e) { + log.warn "[$workflow.manifest.name] Could not determine 'hostname' - skipping check. Reason: ${e.message}." + } + } + } + + // + // Construct and send completion email + // + public static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[], fail_percent_mapped=[:]) { + + // Set up the e-mail variables + def subject = "[$workflow.manifest.name] Successful: $workflow.runName" + if (fail_percent_mapped.size() > 0) { + subject = "[$workflow.manifest.name] Partially successful (${fail_percent_mapped.size()} skipped): $workflow.runName" + } + if (!workflow.success) { + subject = "[$workflow.manifest.name] FAILED: $workflow.runName" + } + + def summary = [:] + for (group in summary_params.keySet()) { + summary << summary_params[group] + } + + def misc_fields = [:] + misc_fields['Date Started'] = workflow.start + misc_fields['Date Completed'] = workflow.complete + misc_fields['Pipeline script file path'] = workflow.scriptFile + misc_fields['Pipeline script hash ID'] = workflow.scriptId + if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository + if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId + if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision + misc_fields['Nextflow Version'] = workflow.nextflow.version + misc_fields['Nextflow Build'] = workflow.nextflow.build + misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp + + def email_fields = [:] + email_fields['version'] = workflow.manifest.version + email_fields['runName'] = workflow.runName + email_fields['success'] = workflow.success + email_fields['dateComplete'] = workflow.complete + email_fields['duration'] = workflow.duration + email_fields['exitStatus'] = workflow.exitStatus + email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + email_fields['errorReport'] = (workflow.errorReport ?: 'None') + email_fields['commandLine'] = workflow.commandLine + email_fields['projectDir'] = workflow.projectDir + email_fields['summary'] = summary << misc_fields + email_fields['fail_percent_mapped'] = fail_percent_mapped.keySet() + email_fields['min_mapped_reads'] = params.min_mapped_reads + + // On success try attach the multiqc report + def mqc_report = null + try { + if (workflow.success && !params.skip_multiqc) { + mqc_report = multiqc_report.getVal() + if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { + if (mqc_report.size() > 1) { + log.warn "[$workflow.manifest.name] Found multiple reports from process 'MULTIQC', will use only one" + } + mqc_report = mqc_report[0] + } + } + } catch (all) { + if (multiqc_report) { + log.warn "[$workflow.manifest.name] Could not attach MultiQC report to summary email" + } + } + + // Check if we are only sending emails on failure + def email_address = params.email + if (!params.email && params.email_on_fail && !workflow.success) { + email_address = params.email_on_fail + } + + // Render the TXT template + def engine = new groovy.text.GStringTemplateEngine() + def tf = new File("$projectDir/assets/email_template.txt") + def txt_template = engine.createTemplate(tf).make(email_fields) + def email_txt = txt_template.toString() + + // Render the HTML template + def hf = new File("$projectDir/assets/email_template.html") + def html_template = engine.createTemplate(hf).make(email_fields) + def email_html = html_template.toString() + + // Render the sendmail template + def max_multiqc_email_size = params.max_multiqc_email_size as nextflow.util.MemoryUnit + def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] + def sf = new File("$projectDir/assets/sendmail_template.txt") + def sendmail_template = engine.createTemplate(sf).make(smail_fields) + def sendmail_html = sendmail_template.toString() + + // Send the HTML e-mail + Map colors = logColours(params.monochrome_logs) + if (email_address) { + try { + if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } + // Try to send HTML e-mail using sendmail + [ 'sendmail', '-t' ].execute() << sendmail_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" + } catch (all) { + // Catch failures and try with plaintext + def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] + if ( mqc_report.size() <= max_multiqc_email_size.toBytes() ) { + mail_cmd += [ '-A', mqc_report ] + } + mail_cmd.execute() << email_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" + } + } + + // Write summary e-mail HTML to a file + def output_d = new File("${params.outdir}/pipeline_info/") + if (!output_d.exists()) { + output_d.mkdirs() + } + def output_hf = new File(output_d, "pipeline_report.html") + output_hf.withWriter { w -> w << email_html } + def output_tf = new File(output_d, "pipeline_report.txt") + output_tf.withWriter { w -> w << email_txt } + } + + // + // Print pipeline summary on completion + // + public static void summary(workflow, params, log, fail_percent_mapped=[:], pass_percent_mapped=[:]) { + Map colors = logColours(params.monochrome_logs) + + def total_aln_count = pass_percent_mapped.size() + fail_percent_mapped.size() + if (pass_percent_mapped.size() > 0) { + def idx = 0 + def samp_aln = '' + for (samp in pass_percent_mapped) { + samp_aln += " ${samp.value}%: ${samp.key}\n" + idx += 1 + if (idx > 5) { + samp_aln += " ..see pipeline reports for full list\n" + break; + } + } + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} ${pass_percent_mapped.size()}/$total_aln_count samples passed STAR ${params.min_mapped_reads}% mapped threshold:\n${samp_aln}${colors.reset}-" + } + if (fail_percent_mapped.size() > 0) { + def samp_aln = '' + for (samp in fail_percent_mapped) { + samp_aln += " ${samp.value}%: ${samp.key}\n" + } + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} ${fail_percent_mapped.size()}/$total_aln_count samples skipped since they failed STAR ${params.min_mapped_reads}% mapped threshold:\n${samp_aln}${colors.reset}-" + } + + if (workflow.success) { + if (workflow.stats.ignoredCount == 0) { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" + } else { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" + } + } else { + hostName(workflow, params, log) + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" + } + } + + // + // ANSII Colours used for terminal logging + // + public static Map logColours(Boolean monochrome_logs) { + Map colorcodes = [:] + + // Reset / Meta + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['bold'] = monochrome_logs ? '' : "\033[1m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['underlined'] = monochrome_logs ? '' : "\033[4m" + colorcodes['blink'] = monochrome_logs ? '' : "\033[5m" + colorcodes['reverse'] = monochrome_logs ? '' : "\033[7m" + colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" + + // Regular Colors + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + + // Bold + colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" + colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" + colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" + colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" + colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" + colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" + colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" + colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" + + // Underline + colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" + colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" + colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" + colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" + colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" + colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" + colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" + colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" + + // High Intensity + colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" + colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" + colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" + colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" + colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" + colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" + colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" + colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" + + // Bold High Intensity + colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" + colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" + colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" + colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" + colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" + colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" + colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" + + return colorcodes + } + + // + // Does what is says on the tin + // + public static String dashedLine(monochrome_logs) { + Map colors = logColours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" + } + + // + // nf-core logo + // + public static String logo(workflow, monochrome_logs) { + Map colors = logColours(monochrome_logs) + String.format( + """\n + ${dashedLine(monochrome_logs)} + ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} + ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} + ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} + ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} + ${colors.green}`._,._,\'${colors.reset} + ${colors.purple} ${workflow.manifest.name} v${workflow.manifest.version}${colors.reset} + ${dashedLine(monochrome_logs)} + """.stripIndent() + ) + } +} \ No newline at end of file diff --git a/lib/Utils.groovy b/lib/Utils.groovy new file mode 100644 index 00000000..171ac530 --- /dev/null +++ b/lib/Utils.groovy @@ -0,0 +1,47 @@ +// +// This file holds several Groovy functions that could be useful for any Nextflow pipeline +// + +import org.yaml.snakeyaml.Yaml + +class Utils { + + // + // When running with -profile conda, warn if channels have not been set-up appropriately + // + public static void checkCondaChannels(log) { + Yaml parser = new Yaml() + def channels = [] + try { + def config = parser.load("conda config --show channels".execute().text) + channels = config.channels + } catch(NullPointerException | IOException e) { + log.warn "Could not verify conda channel configuration." + return + } + + // Check that all channels are present + def required_channels = ['conda-forge', 'bioconda', 'defaults'] + def conda_check_failed = !required_channels.every { ch -> ch in channels } + + // Check that they are in the right order + conda_check_failed |= !(channels.indexOf('conda-forge') < channels.indexOf('bioconda')) + conda_check_failed |= !(channels.indexOf('bioconda') < channels.indexOf('defaults')) + + if (conda_check_failed) { + log.warn "=============================================================================\n" + + " There is a problem with your Conda configuration!\n\n" + + " You will need to set-up the conda-forge and bioconda channels correctly.\n" + + " Please refer to https://bioconda.github.io/user/install.html#set-up-channels\n" + + " NB: The order of the channels matters!\n" + + "===================================================================================" + } + } + + // + // Join module args with appropriate spacing + // + public static String joinModuleArgs(args_list) { + return ' ' + args_list.join(' ') + } +} \ No newline at end of file diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy new file mode 100644 index 00000000..0b34c1af --- /dev/null +++ b/lib/WorkflowMain.groovy @@ -0,0 +1,93 @@ +// +// This file holds several functions specific to the main.nf workflow in the nf-core/rnaseq pipeline +// + +class WorkflowMain { + + // + // Citation string for pipeline + // + public static String citation(workflow) { + return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + + "* The pipeline\n" + + " https://doi.org/10.5281/zenodo.1400710\n\n" + + "* The nf-core framework\n" + + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + + "* Software dependencies\n" + + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" + } + + // + // Print help to screen if required + // + public static String help(workflow, params, log) { + def command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" + def help_string = '' + help_string += NfcoreTemplate.logo(workflow, params.monochrome_logs) + help_string += NfcoreSchema.paramsHelp(workflow, params, command) + help_string += '\n' + citation(workflow) + '\n' + help_string += NfcoreTemplate.dashedLine(params.monochrome_logs) + return help_string + } + + // + // Print parameter summary log to screen + // + public static String paramsSummaryLog(workflow, params, log) { + def summary_log = '' + summary_log += NfcoreTemplate.logo(workflow, params.monochrome_logs) + summary_log += NfcoreSchema.paramsSummaryLog(workflow, params) + summary_log += '\n' + citation(workflow) + '\n' + summary_log += NfcoreTemplate.dashedLine(params.monochrome_logs) + return summary_log + } + + // + // Validate parameters and print summary to screen + // + public static void initialise(workflow, params, log) { + // Print help to screen if required + if (params.help) { + log.info help(workflow, params, log) + System.exit(0) + } + + // Validate workflow parameters via the JSON schema + if (params.validate_params) { + NfcoreSchema.validateParameters(workflow, params, log) + } + + // Print parameter summary log to screen + log.info paramsSummaryLog(workflow, params, log) + + // Check that conda channels are set-up correctly + if (params.enable_conda) { + Utils.checkCondaChannels(log) + } + + // Check AWS batch settings + NfcoreTemplate.awsBatch(workflow, params) + + // Check the hostnames against configured profiles + NfcoreTemplate.hostName(workflow, params, log) + + // Check input has been provided + if (!params.input) { + log.error "Please provide an input samplesheet to the pipeline e.g. '--input samplesheet.csv'" + System.exit(1) + } + } + + // + // Get attribute from genome config file e.g. fasta + // + public static String getGenomeAttribute(params, attribute) { + def val = '' + if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { + if (params.genomes[ params.genome ].containsKey(attribute)) { + val = params.genomes[ params.genome ][ attribute ] + } + } + return val + } +} \ No newline at end of file diff --git a/modules/local/generate_proteins_from_vcf.nf b/modules/local/generate_proteins_from_vcf.nf index ef4f4a25..293aa17f 100644 --- a/modules/local/generate_proteins_from_vcf.nf +++ b/modules/local/generate_proteins_from_vcf.nf @@ -8,6 +8,9 @@ def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process GENERATE_PROTEINS_FROM_VCF { + tag "$meta" + label 'process_medium' + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:meta.id) } diff --git a/modules/local/get_software_versions.nf b/modules/local/get_software_versions.nf index cc8299e0..5cc190d0 100644 --- a/modules/local/get_software_versions.nf +++ b/modules/local/get_software_versions.nf @@ -2,6 +2,7 @@ include { saveFiles } from './functions' params.options = [:] +options = initOptions(params.options) /* * Parse software version numbers diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 5b5e8e0c..88db18b2 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -6,7 +6,7 @@ options = initOptions(params.options) process OPENMS_COMETADAPTER { tag "$meta.id" - label 'process_medium_long' + label 'process_medium' conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 9b230103..1c7c6a43 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_DECOYDATABASE { tag "$meta.id" + label 'process_medium' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index ff012e47..4ad0b717 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_FALSEDISCOVERYRATE { tag "$meta.id" + label 'process_low' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index e10bb6c7..446c9fe8 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -5,6 +5,9 @@ params.options = [:] options = initOptions(params.options) process OPENMS_FEATUREFINDERIDENTIFICATION { + tag "$meta.id" + label 'process_low' + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index bc03c570..6750ab25 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_FEATURELINKERUNLABELEDKD { tag "$meta.id" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index 398bca17..3987606d 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_IDCONFLICTRESOLVER { tag "$meta.id" + label 'process_low' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index 65ee39dc..62322c8a 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_IDFILTER { tag "$meta.id" + label 'process_medium' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 2ee131af..3a8baedf 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_IDMERGER { tag "$meta.id" + label 'process_low' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index c303e1da..ceb7de01 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_MAPALIGNERIDENTIFICATION { tag "$meta.id" + label 'process_low' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index 3a3fc6d6..99972b1e 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_MAPRTTRANSFORMER { tag "$meta.id" + label 'process_low' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index c624c041..c88bd9b9 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_MZTABEXPORTER { tag "$meta.id" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index 55c5c3ff..4b6ff0af 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_PEAKPICKERHIRES { tag "$meta.id" + label 'process_medium' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 95ed17aa..59f5e0ae 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_PEPTIDEINDEXER { tag "$meta.id" + label 'process_low' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index 2560dd64..f55f4137 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_PERCOLATORADAPTER { tag "$meta.id" + label 'process_high' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 025c42c4..a1b59205 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_PSMFEATUREEXTRACTOR { tag "$meta.id" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_rtmodel.nf b/modules/local/openms_rtmodel.nf index f67fa260..677f853b 100644 --- a/modules/local/openms_rtmodel.nf +++ b/modules/local/openms_rtmodel.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_RTMODEL { tag "$meta.id" + label 'process_medium' conda (params.enable_conda ? "bioconda::openms=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index a8cd0af9..e26144e3 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_RTPREDICT { tag "$meta.id" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index 624b85cc..13ef5be6 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -6,6 +6,7 @@ options = initOptions(params.options) process OPENMS_TEXTEXPORTER { tag "$meta.id" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/openms_thermorawfileparser.nf b/modules/local/openms_thermorawfileparser.nf index 5e26e6ab..47dc4744 100644 --- a/modules/local/openms_thermorawfileparser.nf +++ b/modules/local/openms_thermorawfileparser.nf @@ -6,7 +6,8 @@ options = initOptions(params.options) process OPENMS_THERMORAWFILEPARSER { tag "$meta.id" - + label 'process_medium' + conda (params.enable_conda ? "bioconda::thermorawfileparser::1.2.3" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { container "https://depot.galaxyproject.org/singularity/thermorawfileparser:1.2.3--1" diff --git a/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf index c27d4975..ece97542 100644 --- a/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/postprocess_neoepitopes_mhcnuggets_class_2.nf @@ -2,11 +2,13 @@ include { initOptions; saveFiles; getSoftwareName } from './functions' params.options = [:] +options = initOptions(params.options) def VERSION = '2.3.2' process POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { tag "$meta" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/postprocess_peptides_mhcnuggets_class_2.nf b/modules/local/postprocess_peptides_mhcnuggets_class_2.nf index 005e7d98..34834ec9 100644 --- a/modules/local/postprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/postprocess_peptides_mhcnuggets_class_2.nf @@ -8,6 +8,7 @@ def VERSION = '2.3.2' process POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { tag "$meta" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/predict_neoepitopes_mhcflurry_class_1.nf b/modules/local/predict_neoepitopes_mhcflurry_class_1.nf index 9cf5be01..90fa2f96 100644 --- a/modules/local/predict_neoepitopes_mhcflurry_class_1.nf +++ b/modules/local/predict_neoepitopes_mhcflurry_class_1.nf @@ -5,6 +5,9 @@ params.options = [:] options = initOptions(params.options) process PREDICT_NEOEPITOPES_MHCFLURRY_CLASS_1 { + tag "$meta" + label 'process_low' + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_1_bindings', publish_id:'class_1_bindings') } diff --git a/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf b/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf index 4dd6923d..7242d5c5 100644 --- a/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/predict_neoepitopes_mhcnuggets_class_2.nf @@ -8,6 +8,7 @@ def VERSION = '2.3.2' process PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2 { tag "$meta" + label 'process_low' conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/predict_peptides_mhcflurry_class_1.nf b/modules/local/predict_peptides_mhcflurry_class_1.nf index b25b235b..66020f97 100644 --- a/modules/local/predict_peptides_mhcflurry_class_1.nf +++ b/modules/local/predict_peptides_mhcflurry_class_1.nf @@ -8,7 +8,8 @@ def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_PEPTIDES_MHCFLURRY_CLASS_1 { - tag "$meta.id" + tag "$meta" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/predict_peptides_mhcnuggets_class_2.nf b/modules/local/predict_peptides_mhcnuggets_class_2.nf index 13839262..b7a3cf15 100644 --- a/modules/local/predict_peptides_mhcnuggets_class_2.nf +++ b/modules/local/predict_peptides_mhcnuggets_class_2.nf @@ -8,7 +8,8 @@ def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2 { - tag "$meta.id" + tag "$meta" + label 'process_low' conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/predict_possible_class_2_neoepitopes.nf b/modules/local/predict_possible_class_2_neoepitopes.nf index b97397b7..44d3471e 100644 --- a/modules/local/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/predict_possible_class_2_neoepitopes.nf @@ -9,7 +9,8 @@ def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { tag "$meta" - label 'process_web' + label 'process_low' + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } diff --git a/modules/local/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf index 00bffeb3..bb3bdef8 100644 --- a/modules/local/predict_possible_neoepitopes.nf +++ b/modules/local/predict_possible_neoepitopes.nf @@ -8,9 +8,8 @@ def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process PREDICT_POSSIBLE_NEOEPITOPES { - tag "$meta" - - label 'process_web' + tag "$meta" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/predict_psms.nf b/modules/local/predict_psms.nf index ecb3cf6e..ed9b786b 100644 --- a/modules/local/predict_psms.nf +++ b/modules/local/predict_psms.nf @@ -5,7 +5,8 @@ params.options = [:] options = initOptions(params.options) process PREDICT_PSMS { - tag "$meta.id" + tag "$meta" + label 'process_medium' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf b/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf index 51096cb8..d3ead9c0 100644 --- a/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf +++ b/modules/local/preprocess_neoepitopes_mhcnuggets_class_2.nf @@ -7,7 +7,8 @@ options = initOptions(params.options) def VERSION = '2.3.2' process PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2 { - tag "$meta" + tag "$meta" + label 'process_low' conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/preprocess_peptides_mhcnuggets_class_2.nf b/modules/local/preprocess_peptides_mhcnuggets_class_2.nf index 322641fb..0e313c55 100644 --- a/modules/local/preprocess_peptides_mhcnuggets_class_2.nf +++ b/modules/local/preprocess_peptides_mhcnuggets_class_2.nf @@ -7,7 +7,8 @@ options = initOptions(params.options) def VERSION = '2.3.2' process PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2 { - tag "$meta.id" + tag "$meta" + label 'process_low' conda (params.enable_conda ? "bioconda::mhcnuggets=2.3.2--py_0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/resolve_found_class_2_neoepitopes.nf b/modules/local/resolve_found_class_2_neoepitopes.nf index a1947ca6..610246ae 100644 --- a/modules/local/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/resolve_found_class_2_neoepitopes.nf @@ -8,7 +8,8 @@ def VERSIONFRED2 = '2.0.6' def VERSIONMHCNUGGETS = '2.3.2' process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { - tag "$meta" + tag "$meta" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf index 2c4ae67e..4b9226bc 100644 --- a/modules/local/resolve_found_neoepitopes.nf +++ b/modules/local/resolve_found_neoepitopes.nf @@ -9,6 +9,7 @@ def VERSIONMHCNUGGETS = '2.3.2' process RESOLVE_FOUND_NEOEPITOPES { tag "$meta" + label 'process_low' publishDir "${params.outdir}", mode: params.publish_dir_mode, diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf index 2df39dbc..48978cd7 100644 --- a/modules/local/samplesheet_check.nf +++ b/modules/local/samplesheet_check.nf @@ -2,12 +2,15 @@ include { saveFiles } from './functions' params.options = [:] +options = initOptions(params.options) /* * Reformat design file and check validity */ process SAMPLESHEET_CHECK { tag "$samplesheet" + label 'process_low' + publishDir "${params.outdir}", mode: params.publish_dir_mode, saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'pipeline_info', publish_id:'') } From 3ffb8eddc7f1f39b84ced7ba2b96e3adc50355aa Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 23 Jul 2021 09:21:40 +0200 Subject: [PATCH 094/112] linting fixes --- .markdownlint.yml | 2 - lib/NfcoreSchema.groovy | 2 +- lib/NfcoreTemplate.groovy | 80 ++++++++++++--------------------------- 3 files changed, 25 insertions(+), 59 deletions(-) mode change 100644 => 100755 lib/NfcoreTemplate.groovy diff --git a/.markdownlint.yml b/.markdownlint.yml index 9da392f1..9e605fcf 100644 --- a/.markdownlint.yml +++ b/.markdownlint.yml @@ -12,5 +12,3 @@ no-inline-html: - kbd - details - summary -single-title: - level: 2 \ No newline at end of file diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 9fcda20f..8d6920dd 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -514,4 +514,4 @@ class NfcoreSchema { } return max_chars } -} \ No newline at end of file +} diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy old mode 100644 new mode 100755 index c6dccb67..b6e689ec --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -24,21 +24,17 @@ class NfcoreTemplate { public static void hostName(workflow, params, log) { Map colors = logColours(params.monochrome_logs) if (params.hostnames) { - try { - def hostname = "hostname".execute().text.trim() - params.hostnames.each { prof, hnames -> - hnames.each { hname -> - if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.info "=${colors.yellow}====================================================${colors.reset}=\n" + - "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + - " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + - " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + - "=${colors.yellow}====================================================${colors.reset}=" - } + def hostname = "hostname".execute().text.trim() + params.hostnames.each { prof, hnames -> + hnames.each { hname -> + if (hostname.contains(hname) && !workflow.profile.contains(prof)) { + log.info "=${colors.yellow}====================================================${colors.reset}=\n" + + "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + + " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + + " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + + "=${colors.yellow}====================================================${colors.reset}=" } } - } catch (Exception e) { - log.warn "[$workflow.manifest.name] Could not determine 'hostname' - skipping check. Reason: ${e.message}." } } } @@ -46,13 +42,10 @@ class NfcoreTemplate { // // Construct and send completion email // - public static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[], fail_percent_mapped=[:]) { + public static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[]) { // Set up the e-mail variables def subject = "[$workflow.manifest.name] Successful: $workflow.runName" - if (fail_percent_mapped.size() > 0) { - subject = "[$workflow.manifest.name] Partially successful (${fail_percent_mapped.size()} skipped): $workflow.runName" - } if (!workflow.success) { subject = "[$workflow.manifest.name] FAILED: $workflow.runName" } @@ -75,24 +68,22 @@ class NfcoreTemplate { misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp def email_fields = [:] - email_fields['version'] = workflow.manifest.version - email_fields['runName'] = workflow.runName - email_fields['success'] = workflow.success - email_fields['dateComplete'] = workflow.complete - email_fields['duration'] = workflow.duration - email_fields['exitStatus'] = workflow.exitStatus - email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - email_fields['errorReport'] = (workflow.errorReport ?: 'None') - email_fields['commandLine'] = workflow.commandLine - email_fields['projectDir'] = workflow.projectDir - email_fields['summary'] = summary << misc_fields - email_fields['fail_percent_mapped'] = fail_percent_mapped.keySet() - email_fields['min_mapped_reads'] = params.min_mapped_reads + email_fields['version'] = workflow.manifest.version + email_fields['runName'] = workflow.runName + email_fields['success'] = workflow.success + email_fields['dateComplete'] = workflow.complete + email_fields['duration'] = workflow.duration + email_fields['exitStatus'] = workflow.exitStatus + email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + email_fields['errorReport'] = (workflow.errorReport ?: 'None') + email_fields['commandLine'] = workflow.commandLine + email_fields['projectDir'] = workflow.projectDir + email_fields['summary'] = summary << misc_fields // On success try attach the multiqc report def mqc_report = null try { - if (workflow.success && !params.skip_multiqc) { + if (workflow.success) { mqc_report = multiqc_report.getVal() if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { if (mqc_report.size() > 1) { @@ -164,31 +155,8 @@ class NfcoreTemplate { // // Print pipeline summary on completion // - public static void summary(workflow, params, log, fail_percent_mapped=[:], pass_percent_mapped=[:]) { + public static void summary(workflow, params, log) { Map colors = logColours(params.monochrome_logs) - - def total_aln_count = pass_percent_mapped.size() + fail_percent_mapped.size() - if (pass_percent_mapped.size() > 0) { - def idx = 0 - def samp_aln = '' - for (samp in pass_percent_mapped) { - samp_aln += " ${samp.value}%: ${samp.key}\n" - idx += 1 - if (idx > 5) { - samp_aln += " ..see pipeline reports for full list\n" - break; - } - } - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} ${pass_percent_mapped.size()}/$total_aln_count samples passed STAR ${params.min_mapped_reads}% mapped threshold:\n${samp_aln}${colors.reset}-" - } - if (fail_percent_mapped.size() > 0) { - def samp_aln = '' - for (samp in fail_percent_mapped) { - samp_aln += " ${samp.value}%: ${samp.key}\n" - } - log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} ${fail_percent_mapped.size()}/$total_aln_count samples skipped since they failed STAR ${params.min_mapped_reads}% mapped threshold:\n${samp_aln}${colors.reset}-" - } - if (workflow.success) { if (workflow.stats.ignoredCount == 0) { log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" @@ -295,4 +263,4 @@ class NfcoreTemplate { """.stripIndent() ) } -} \ No newline at end of file +} From 35c651e9899acffb49c5874431610419004e05e4 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 23 Jul 2021 13:22:38 +0200 Subject: [PATCH 095/112] work on groovy files and add missing elements (linting) --- .markdownlint.yml | 2 + lib/Checks.groovy | 101 ----------- lib/Completion.groovy | 127 ------------- lib/Headers.groovy | 43 ----- lib/NfcoreSchema.groovy | 2 +- lib/Schema.groovy | 228 ----------------------- lib/WorkflowMain.groovy | 8 +- lib/WorkflowMhcquant.groovy | 79 ++++++++ main.nf | 76 ++++---- modules/local/get_software_versions.nf | 3 +- modules/local/openms_cometadapter.nf | 2 +- modules/local/samplesheet_check.nf | 2 +- nextflow.config | 241 ++++++++++++------------- workflows/mhcquant.nf | 37 ++-- 14 files changed, 250 insertions(+), 701 deletions(-) delete mode 100644 lib/Checks.groovy delete mode 100644 lib/Completion.groovy delete mode 100644 lib/Headers.groovy delete mode 100644 lib/Schema.groovy create mode 100644 lib/WorkflowMhcquant.groovy diff --git a/.markdownlint.yml b/.markdownlint.yml index 9e605fcf..9da392f1 100644 --- a/.markdownlint.yml +++ b/.markdownlint.yml @@ -12,3 +12,5 @@ no-inline-html: - kbd - details - summary +single-title: + level: 2 \ No newline at end of file diff --git a/lib/Checks.groovy b/lib/Checks.groovy deleted file mode 100644 index 16747ed8..00000000 --- a/lib/Checks.groovy +++ /dev/null @@ -1,101 +0,0 @@ -/* - * This file holds several functions used to perform standard checks for the nf-core pipeline template. - */ - -import org.yaml.snakeyaml.Yaml - -class Checks { - - static void check_conda_channels(log) { - Yaml parser = new Yaml() - def channels = [] - try { - def config = parser.load("conda config --show channels".execute().text) - channels = config.channels - } catch(NullPointerException | IOException e) { - log.warn "Could not verify conda channel configuration." - return - } - - // Check that all channels are present - def required_channels = ['conda-forge', 'bioconda', 'defaults'] - def conda_check_failed = !required_channels.every { ch -> ch in channels } - - // Check that they are in the right order - conda_check_failed |= !(channels.indexOf('conda-forge') < channels.indexOf('bioconda')) - conda_check_failed |= !(channels.indexOf('bioconda') < channels.indexOf('defaults')) - - if (conda_check_failed) { - log.warn "=============================================================================\n" + - " There is a problem with your Conda configuration!\n\n" + - " You will need to set-up the conda-forge and bioconda channels correctly.\n" + - " Please refer to https://bioconda.github.io/user/install.html#set-up-channels\n" + - " NB: The order of the channels matters!\n" + - "===================================================================================" - } - } - - static void aws_batch(workflow, params) { - if (workflow.profile.contains('awsbatch')) { - assert (params.awsqueue && params.awsregion) : "Specify correct --awsqueue and --awsregion parameters on AWSBatch!" - // Check outdir paths to be S3 buckets if running on AWSBatch - // related: https://github.com/nextflow-io/nextflow/issues/813 - assert params.outdir.startsWith('s3:') : "Outdir not on S3 - specify S3 Bucket to run on AWSBatch!" - // Prevent trace files to be stored on S3 since S3 does not support rolling files. - assert !params.tracedir.startsWith('s3:') : "Specify a local tracedir or run without trace! S3 cannot be used for tracefiles." - } - } - - static void hostname(workflow, params, log) { - Map colors = Headers.log_colours(params.monochrome_logs) - if (params.hostnames) { - def hostname = "hostname".execute().text.trim() - params.hostnames.each { prof, hnames -> - hnames.each { hname -> - if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.info "=${colors.yellow}====================================================${colors.reset}=\n" + - "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + - " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + - " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + - "=${colors.yellow}====================================================${colors.reset}=" - } - } - } - } - } - - // Citation string - private static String citation(workflow) { - return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + - "* The pipeline\n" + - " https://doi.org/10.5281/zenodo.1400710\n\n" + - "* The nf-core framework\n" + - " https://dx.doi.org/10.1038/s41587-020-0439-x\n" + - " https://rdcu.be/b1GjZ\n\n" + - "* Software dependencies\n" + - " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" - } - - // Exit pipeline if incorrect --genome key provided - static void genome_exists(params, log) { - if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - log.error "=============================================================================\n" + - " Genome '${params.genome}' not found in any config files provided to the pipeline.\n" + - " Currently, the available genome keys are:\n" + - " ${params.genomes.keySet().join(", ")}\n" + - "=============================================================================" - System.exit(0) - } - } - - // Get attribute from genome config file e.g. fasta - static String get_genome_attribute(params, attribute) { - def val = '' - if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { - if (params.genomes[ params.genome ].containsKey(attribute)) { - val = params.genomes[ params.genome ][ attribute ] - } - } - return val - } -} diff --git a/lib/Completion.groovy b/lib/Completion.groovy deleted file mode 100644 index e745c986..00000000 --- a/lib/Completion.groovy +++ /dev/null @@ -1,127 +0,0 @@ -/* - * Functions to be run on completion of pipeline - */ - -class Completion { - static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[]) { - - // Set up the e-mail variables - def subject = "[$workflow.manifest.name] Successful: $workflow.runName" - if (!workflow.success) { - subject = "[$workflow.manifest.name] FAILED: $workflow.runName" - } - - def summary = [:] - for (group in summary_params.keySet()) { - summary << summary_params[group] - } - - def misc_fields = [:] - misc_fields['Date Started'] = workflow.start - misc_fields['Date Completed'] = workflow.complete - misc_fields['Pipeline script file path'] = workflow.scriptFile - misc_fields['Pipeline script hash ID'] = workflow.scriptId - if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository - if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId - if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision - misc_fields['Nextflow Version'] = workflow.nextflow.version - misc_fields['Nextflow Build'] = workflow.nextflow.build - misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp - - def email_fields = [:] - email_fields['version'] = workflow.manifest.version - email_fields['runName'] = workflow.runName - email_fields['success'] = workflow.success - email_fields['dateComplete'] = workflow.complete - email_fields['duration'] = workflow.duration - email_fields['exitStatus'] = workflow.exitStatus - email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - email_fields['errorReport'] = (workflow.errorReport ?: 'None') - email_fields['commandLine'] = workflow.commandLine - email_fields['projectDir'] = workflow.projectDir - email_fields['summary'] = summary << misc_fields - - // On success try attach the multiqc report - def mqc_report = null - try { - if (workflow.success && !params.skip_multiqc) { - mqc_report = multiqc_report.getVal() - if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { - if (mqc_report.size() > 1) { - log.warn "[$workflow.manifest.name] Found multiple reports from process 'MULTIQC', will use only one" - } - mqc_report = mqc_report[0] - } - } - } catch (all) { - log.warn "[$workflow.manifest.name] Could not attach MultiQC report to summary email" - } - - // Check if we are only sending emails on failure - def email_address = params.email - if (!params.email && params.email_on_fail && !workflow.success) { - email_address = params.email_on_fail - } - - // Render the TXT template - def engine = new groovy.text.GStringTemplateEngine() - def tf = new File("$projectDir/assets/email_template.txt") - def txt_template = engine.createTemplate(tf).make(email_fields) - def email_txt = txt_template.toString() - - // Render the HTML template - def hf = new File("$projectDir/assets/email_template.html") - def html_template = engine.createTemplate(hf).make(email_fields) - def email_html = html_template.toString() - - // Render the sendmail template - def max_multiqc_email_size = params.max_multiqc_email_size as nextflow.util.MemoryUnit - def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes()] - def sf = new File("$projectDir/assets/sendmail_template.txt") - def sendmail_template = engine.createTemplate(sf).make(smail_fields) - def sendmail_html = sendmail_template.toString() - - // Send the HTML e-mail - Map colors = Headers.log_colours(params.monochrome_logs) - if (email_address) { - try { - if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } - // Try to send HTML e-mail using sendmail - [ 'sendmail', '-t' ].execute() << sendmail_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" - } catch (all) { - // Catch failures and try with plaintext - def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] - if ( mqc_report.size() <= max_multiqc_email_size.toBytes() ) { - mail_cmd += [ '-A', mqc_report ] - } - mail_cmd.execute() << email_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" - } - } - - // Write summary e-mail HTML to a file - def output_d = new File("${params.outdir}/pipeline_info/") - if (!output_d.exists()) { - output_d.mkdirs() - } - def output_hf = new File(output_d, "pipeline_report.html") - output_hf.withWriter { w -> w << email_html } - def output_tf = new File(output_d, "pipeline_report.txt") - output_tf.withWriter { w -> w << email_txt } - } - - static void summary(workflow, params, log) { - Map colors = Headers.log_colours(params.monochrome_logs) - if (workflow.success) { - if (workflow.stats.ignoredCount == 0) { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" - } else { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" - } - } else { - Checks.hostname(workflow, params, log) - log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" - } - } -} \ No newline at end of file diff --git a/lib/Headers.groovy b/lib/Headers.groovy deleted file mode 100644 index 15d1d388..00000000 --- a/lib/Headers.groovy +++ /dev/null @@ -1,43 +0,0 @@ -/* - * This file holds several functions used to render the nf-core ANSI header. - */ - -class Headers { - - private static Map log_colours(Boolean monochrome_logs) { - Map colorcodes = [:] - colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" - colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" - colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" - colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" - colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" - colorcodes['yellow_bold'] = monochrome_logs ? '' : "\033[1;93m" - colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" - colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" - colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" - colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" - colorcodes['red'] = monochrome_logs ? '' : "\033[1;91m" - return colorcodes - } - - static String dashed_line(monochrome_logs) { - Map colors = log_colours(monochrome_logs) - return "-${colors.dim}----------------------------------------------------${colors.reset}-" - } - - static String nf_core(workflow, monochrome_logs) { - Map colors = log_colours(monochrome_logs) - String.format( - """\n - ${dashed_line(monochrome_logs)} - ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} - ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} - ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} - ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} - ${colors.green}`._,._,\'${colors.reset} - ${colors.purple} ${workflow.manifest.name} v${workflow.manifest.version}${colors.reset} - ${dashed_line(monochrome_logs)} - """.stripIndent() - ) - } -} diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 8d6920dd..7de7198a 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -416,7 +416,7 @@ class NfcoreSchema { } // Cast Duration to String if (p['value'].getClass() == nextflow.util.Duration) { - new_params.replace(p.key, p['value'].toString().replaceFirst(/d(?!\S)/, "day")) + new_params.replace(p.key, p['value'].toString().replaceFirst(/d(?!\S)/, "d")) } // Cast LinkedHashMap to String if (p['value'].getClass() == LinkedHashMap) { diff --git a/lib/Schema.groovy b/lib/Schema.groovy deleted file mode 100644 index 430975dd..00000000 --- a/lib/Schema.groovy +++ /dev/null @@ -1,228 +0,0 @@ -/* - * This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. - */ - -import groovy.json.JsonSlurper - -class Schema { - /* - * This method tries to read a JSON params file - */ - private static LinkedHashMap params_load(String json_schema) { - def params_map = new LinkedHashMap() - try { - params_map = params_read(json_schema) - } catch (Exception e) { - println "Could not read parameters settings from JSON. $e" - params_map = new LinkedHashMap() - } - return params_map - } - - /* - Method to actually read in JSON file using Groovy. - Group (as Key), values are all parameters - - Parameter1 as Key, Description as Value - - Parameter2 as Key, Description as Value - .... - Group - - - */ - private static LinkedHashMap params_read(String json_schema) throws Exception { - def json = new File(json_schema).text - def Map json_params = (Map) new JsonSlurper().parseText(json).get('definitions') - /* Tree looks like this in nf-core schema - * definitions <- this is what the first get('definitions') gets us - group 1 - title - description - properties - parameter 1 - type - description - parameter 2 - type - description - group 2 - title - description - properties - parameter 1 - type - description - */ - def params_map = new LinkedHashMap() - json_params.each { key, val -> - def Map group = json_params."$key".properties // Gets the property object of the group - def title = json_params."$key".title - def sub_params = new LinkedHashMap() - group.each { innerkey, value -> - sub_params.put(innerkey, value) - } - params_map.put(title, sub_params) - } - return params_map - } - - /* - * Get maximum number of characters across all parameter names - */ - private static Integer params_max_chars(params_map) { - Integer max_chars = 0 - for (group in params_map.keySet()) { - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - if (param.size() > max_chars) { - max_chars = param.size() - } - } - } - return max_chars - } - - /* - * Beautify parameters for --help - */ - private static String params_help(workflow, params, json_schema, command) { - String output = Headers.nf_core(workflow, params.monochrome_logs) + "\n" - output += "Typical pipeline command:\n\n" - output += " ${command}\n\n" - def params_map = params_load(json_schema) - def max_chars = params_max_chars(params_map) + 1 - for (group in params_map.keySet()) { - output += group + "\n" - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - def type = "[" + group_params.get(param).type + "]" - def description = group_params.get(param).description - output += " \u001B[1m--" + param.padRight(max_chars) + "\u001B[1m" + type.padRight(10) + description + "\n" - } - output += "\n" - } - output += Headers.dashed_line(params.monochrome_logs) - output += "\n\n" + Checks.citation(workflow) - output += "\n\n" + Headers.dashed_line(params.monochrome_logs) - return output - } - - /* - * Groovy Map summarising parameters/workflow options used by the pipeline - */ - private static LinkedHashMap params_summary_map(workflow, params, json_schema) { - // Get a selection of core Nextflow workflow options - def Map workflow_summary = [:] - if (workflow.revision) { - workflow_summary['revision'] = workflow.revision - } - workflow_summary['runName'] = workflow.runName - if (workflow.containerEngine) { - workflow_summary['containerEngine'] = "$workflow.containerEngine" - } - if (workflow.container) { - workflow_summary['container'] = "$workflow.container" - } - workflow_summary['launchDir'] = workflow.launchDir - workflow_summary['workDir'] = workflow.workDir - workflow_summary['projectDir'] = workflow.projectDir - workflow_summary['userName'] = workflow.userName - workflow_summary['profile'] = workflow.profile - workflow_summary['configFiles'] = workflow.configFiles.join(', ') - - // Get pipeline parameters defined in JSON Schema - def Map params_summary = [:] - def blacklist = ['hostnames'] - def params_map = params_load(json_schema) - for (group in params_map.keySet()) { - def sub_params = new LinkedHashMap() - def group_params = params_map.get(group) // This gets the parameters of that particular group - for (param in group_params.keySet()) { - if (params.containsKey(param) && !blacklist.contains(param)) { - def params_value = params.get(param) - def schema_value = group_params.get(param).default - def param_type = group_params.get(param).type - if (schema_value == null) { - if (param_type == 'boolean') { - schema_value = false - } - if (param_type == 'string') { - schema_value = '' - } - if (param_type == 'integer') { - schema_value = 0 - } - } else { - if (param_type == 'string') { - if (schema_value.contains('$projectDir') || schema_value.contains('${projectDir}')) { - def sub_string = schema_value.replace('\$projectDir','') - sub_string = sub_string.replace('\${projectDir}','') - if (params_value.contains(sub_string)) { - schema_value = params_value - } - } - if (schema_value.contains('$params.outdir') || schema_value.contains('${params.outdir}')) { - def sub_string = schema_value.replace('\$params.outdir','') - sub_string = sub_string.replace('\${params.outdir}','') - if ("${params.outdir}${sub_string}" == params_value) { - schema_value = params_value - } - } - } - } - - if (params_value != schema_value) { - sub_params.put("$param", params_value) - } - } - } - params_summary.put(group, sub_params) - } - return [ 'Core Nextflow options' : workflow_summary ] << params_summary - } - - /* - * Beautify parameters for summary and return as string - */ - private static String params_summary_log(workflow, params, json_schema) { - String output = Headers.nf_core(workflow, params.monochrome_logs) + "\n" - def params_map = params_summary_map(workflow, params, json_schema) - def max_chars = params_max_chars(params_map) - for (group in params_map.keySet()) { - def group_params = params_map.get(group) // This gets the parameters of that particular group - if (group_params) { - output += group + "\n" - for (param in group_params.keySet()) { - output += " \u001B[1m" + param.padRight(max_chars) + ": \u001B[1m" + group_params.get(param) + "\n" - } - output += "\n" - } - } - output += Headers.dashed_line(params.monochrome_logs) - output += "\n\n" + Checks.citation(workflow) - output += "\n\n" + Headers.dashed_line(params.monochrome_logs) - return output - } - - static String params_summary_multiqc(workflow, summary) { - String summary_section = '' - for (group in summary.keySet()) { - def group_params = summary.get(group) // This gets the parameters of that particular group - if (group_params) { - summary_section += "

$group

\n" - summary_section += "
\n" - for (param in group_params.keySet()) { - summary_section += "
$param
${group_params.get(param) ?: 'N/A'}
\n" - } - summary_section += "
\n" - } - } - - String yaml_file_text = "id: '${workflow.manifest.name.replace('/','-')}-summary'\n" - yaml_file_text += "description: ' - this information is collected when the pipeline is started.'\n" - yaml_file_text += "section_name: '${workflow.manifest.name} Workflow Summary'\n" - yaml_file_text += "section_href: 'https://github.com/${workflow.manifest.name}'\n" - yaml_file_text += "plot_type: 'html'\n" - yaml_file_text += "data: |\n" - yaml_file_text += "${summary_section}" - return yaml_file_text - } -} diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy index 0b34c1af..0fa5dce1 100644 --- a/lib/WorkflowMain.groovy +++ b/lib/WorkflowMain.groovy @@ -9,19 +9,19 @@ class WorkflowMain { // public static String citation(workflow) { return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + - "* The pipeline\n" + + "* The pipeline\n" + " https://doi.org/10.5281/zenodo.1400710\n\n" + "* The nf-core framework\n" + - " https://doi.org/10.1038/s41587-020-0439-x\n\n" + + " https://dx.doi.org/10.1038/s41587-020-0439-x\n" + + " https://rdcu.be/b1GjZ\n\n" + "* Software dependencies\n" + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" } - // // Print help to screen if required // public static String help(workflow, params, log) { - def command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" + def command = "nextflow run ${workflow.manifest.name} --input 'samples.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset" def help_string = '' help_string += NfcoreTemplate.logo(workflow, params.monochrome_logs) help_string += NfcoreSchema.paramsHelp(workflow, params, command) diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy new file mode 100644 index 00000000..186dbc5e --- /dev/null +++ b/lib/WorkflowMhcquant.groovy @@ -0,0 +1,79 @@ +// +// This file holds several functions specific to the workflow/rnaseq.nf in the nf-core/rnaseq pipeline +// + +class WorkflowMhcquant { + + // + // Check and validate parameters + // + public static void initialise(params, log) { + + // Error raise when the database fasta is not included + if (!params.fasta) { + log.error "No database fasta was provided, make sure you have used the '--fasta' option." + System.exit(1) + } + + // Warning for the outpout dir (when not defined) + if (!params.outdir) { + outdirWarn(log) + } + + // Database options + if (params.skip_decoy_generation) { + skipDecoyWarn(log) + } + + // FDR Scoring + if (params.klammer && params.description_correct_features == 0) { + klammerConflictWarn(log) + } + + // Quantification options + if (params.quantification_fdr) { + enabledFDRWarn(log) + } + } + + + // + // Print a warning when the output directory is undefined + // + private static void outdirWarn(log) { + log.warn "=============================================================================\n" + + " Results into \'./results\'.\n" + + " If you want to define a result directory, please use the --outdir option" + + "=============================================================================" + } + + // + // Print a warning when the parameter skip_decoy_generation is used + // + private static void skipDecoyWarn(log) { + log.warn "=============================================================================\n" + + " Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement\n" + + " Decoys have to be named with DECOY_ as prefix in your fasta database\n" + + "===================================================================================" + } + + // + // Print a warning when the parameter skip_decoy_generation is used + // + private static void klammerConflictWarn(log) { + log.warn "=============================================================================\n" + + " Quantification FDR enabled\n" + + "===================================================================================" + } + + // + // Print a warning when the parameter skip_decoy_generation is used + // + private static void enabledFDRWarn(log) { + log.warn "=============================================================================\n" + + " Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.\n" + + " Klammer has been turned off!\n" + + "===================================================================================" + } + +} diff --git a/main.nf b/main.nf index a84f7288..ea4382b0 100644 --- a/main.nf +++ b/main.nf @@ -1,63 +1,49 @@ #!/usr/bin/env nextflow - /* ======================================================================================== - nf-core/mhcquant + nf-core/mhcquant ======================================================================================== - nf-core/mhcquant Analysis Pipeline. - #### Homepage / Documentation - https://github.com/nf-core/mhcquant + Github : https://github.com/nf-core/mhcquant + Website: https://nf-co.re/mhcquant + Slack : https://nfcore.slack.com/channels/mhcquant ---------------------------------------------------------------------------------------- */ nextflow.enable.dsl = 2 -//////////////////////////////////////////////////// -/* -- PRINT HELP -- */ -//////////////////////////////////////////////////// +/* +======================================================================================== + VALIDATE & PRINT PARAMETER SUMMARY +======================================================================================== +*/ -def json_schema = "$projectDir/nextflow_schema.json" -if (params.help) { - log.info nfcoreHeader() - def command = "nextflow run nf-core/mhcquant --input 'sample_sheet.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --predict_class_1 --refine_fdr_on_predicted_subset -profile standard,docker" - log.info NfcoreSchema.params_help(workflow, params, json_schema, command) - exit 0 -} +WorkflowMain.initialise(workflow, params, log) -//////////////////////////////////////////////////// -/* -- PRINT PARAMETER SUMMARY -- */ -//////////////////////////////////////////////////// -// def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params) -def summary_params = Schema.params_summary_map(workflow, params, json_schema) -log.info Schema.params_summary_log(workflow, params, json_schema) - -//////////////////////////////////////////////////// -/* -- VALIDATE PARAMETERS -- */ -//////////////////////////////////////////////////// -if (params.validate_params) { - NfcoreSchema.validateParameters(params, json_schema, log) -} +/* +======================================================================================== + NAMED WORKFLOW FOR PIPELINE +======================================================================================== +*/ -//////////////////////////////////////////////////// -/* -- PARAMETER CHECKS -- */ -//////////////////////////////////////////////////// +include { MHCQUANT } from './workflows/mhcquant' -// Check that conda channels are set-up correctly -if (params.enable_conda) { - Checks.check_conda_channels(log) +// +// WORKFLOW: Run main nf-core/rnaseq analysis pipeline +// +workflow NFCORE_MHCQUANT { + MHCQUANT () } -// Check AWS batch settings -Checks.aws_batch(workflow, params) - -// Check the hostnames against configured profiles -Checks.hostname(workflow, params, log) - -//////////////////////////////////////////////////// -/* -- RUN MAIN WORKFLOW -- */ -//////////////////////////////////////////////////// +/* +======================================================================================== + RUN ALL WORKFLOWS +======================================================================================== +*/ +// +// WORKFLOW: Execute a single named workflow for the pipeline +// See: https://github.com/nf-core/rnaseq/issues/619 +// workflow { - include { MHCQUANT } from './workflows/mhcquant' addParams( summary_params: summary_params ) - MHCQUANT () + NFCORE_MHCQUANT () } diff --git a/modules/local/get_software_versions.nf b/modules/local/get_software_versions.nf index 5cc190d0..f31292a7 100644 --- a/modules/local/get_software_versions.nf +++ b/modules/local/get_software_versions.nf @@ -2,7 +2,6 @@ include { saveFiles } from './functions' params.options = [:] -options = initOptions(params.options) /* * Parse software version numbers @@ -25,7 +24,7 @@ process GET_SOFTWARE_VERSIONS { path versions output: - path "software_versions.csv" , emit: csv + path "software_versions.tsv" , emit: csv path 'software_versions_mqc.yaml', emit: yaml script: diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 88db18b2..92feee43 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -6,7 +6,7 @@ options = initOptions(params.options) process OPENMS_COMETADAPTER { tag "$meta.id" - label 'process_medium' + label 'process_high' conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf index 48978cd7..90653a74 100644 --- a/modules/local/samplesheet_check.nf +++ b/modules/local/samplesheet_check.nf @@ -1,5 +1,5 @@ // Import generic module functions -include { saveFiles } from './functions' +include { initOptions; saveFiles } from './functions' params.options = [:] options = initOptions(params.options) diff --git a/nextflow.config b/nextflow.config index 79dc453e..86a47890 100644 --- a/nextflow.config +++ b/nextflow.config @@ -9,101 +9,86 @@ params { // Workflow flags - outdir = './results' + help = false + input = "sample_sheet.tsv" + outdir = './results' + fasta = "data/*.fasta" publish_dir_mode = 'copy' - // Boilerplate options - multiqc_config = false - email = false - email_on_fail = false - plaintext_email = false - monochrome_logs = false - help = false - - tracedir = "${params.outdir}/pipeline_info" - multiqc_config = false - custom_config_version = 'master' - custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" - hostnames = false - config_profile_name = null - config_profile_description = false - config_profile_contact = false - config_profile_url = false - show_hidden_params = true - validate_params = true - - publish_dir_mode = 'copy' - enable_conda = false - max_multiqc_email_size = '25.MB' - skip_multiqc = true + // Workflow options + allele_sheet = false + include_proteins_from_vcf = false + predict_class_1 = false + predict_class_2 = false + refine_fdr_on_predicted_subset = false + schema_ignore_params = 'genomes,input_paths' + skip_decoy_generation = false + subset_affinity_threshold = 500 + variant_annotation_style = "SNPEFF" + variant_frameshift_filter = false + variant_indel_filter = false + variant_reference = "GRCH38" + variant_snp_filter = false - config_profile_name = false - - // workflow options - help = false - input = "sample_sheet.tsv" - fasta = "data/*.fasta" - allele_sheet = false - predict_class_1 = false - predict_class_2 = false - refine_fdr_on_predicted_subset = false - subset_affinity_threshold = 500 - include_proteins_from_vcf = false - skip_decoy_generation = false - subset_affinity_threshold = 500 - variant_reference = "GRCH38" - variant_annotation_style = "SNPEFF" - variant_indel_filter = false - variant_frameshift_filter = false - variant_snp_filter = false - outdir = './results' - schema_ignore_params = 'genomes,input_paths' - - // workflow defaults - peptide_min_length = 8 - peptide_max_length = 12 - fragment_mass_tolerance = 0.02 - precursor_mass_tolerance = 5 - fragment_bin_offset = 0 - fdr_threshold = 0.01 - fdr_level = 'peptide-level-fdrs' - refine_fdr_on_predicted_subset = false - description_correct_features = 0 - number_mods = 3 - num_hits = 1 - digest_mass_range = "800:2500" - pick_ms_levels = 2 - run_centroidisation = false - prec_charge = '2:3' - activation_method = 'ALL' - enzyme = 'unspecific cleavage' - fixed_mods = '' - max_rt_alignment_shift = 300 - spectrum_batch_size = 500 - vcf_sheet = false - variable_mods = 'Oxidation (M)' - tracedir = "${params.outdir}/pipeline_info" - description_correct_features = 0 - subset_max_train = 0 - klammer = false - predict_RT = false - use_x_ions = false - use_z_ions = false - use_a_ions = false - use_c_ions = false - use_NL_ions = false - remove_precursor_peak = false - skip_quantification = false - quantification_fdr = false - quantification_min_prob = 0 - - // Options: Custom config - config_profile_description = false - config_profile_contact = false - config_profile_url = false + // Workflow defaults + activation_method = 'ALL' + description_correct_features = 0 + digest_mass_range = "800:2500" + enzyme = 'unspecific cleavage' + fdr_threshold = 0.01 + fdr_level = 'peptide-level-fdrs' + fixed_mods = '' + fragment_bin_offset = 0 + fragment_mass_tolerance = 0.02 + klammer = false + max_rt_alignment_shift = 300 + number_mods = 3 + num_hits = 1 + peptide_min_length = 8 + peptide_max_length = 12 + pick_ms_levels = 2 + predict_RT = false + prec_charge = '2:3' + precursor_mass_tolerance = 5 + quantification_fdr = false + quantification_min_prob = 0 + refine_fdr_on_predicted_subset = false + remove_precursor_peak = false + run_centroidisation = false + skip_quantification = false + spectrum_batch_size = 500 + subset_max_train = 0 + tracedir = "${params.outdir}/pipeline_info" + use_x_ions = false + use_z_ions = false + use_a_ions = false + use_c_ions = false + use_NL_ions = false + variable_mods = 'Oxidation (M)' + vcf_sheet = false - custom_config_version = 'master' - custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" + // Boilerplate options + email = false + email_on_fail = false + enable_conda = false + max_multiqc_email_size = '25.MB' + monochrome_logs = false + multiqc_config = false + plaintext_email = false + publish_dir_mode = 'copy' + show_hidden_params = true + skip_multiqc = true + tracedir = "${params.outdir}/pipeline_info" + validate_params = true + + // Config options + custom_config_version = 'master' + custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" + hostnames = [:] + config_profile_name = false + config_profile_description = false + config_profile_contact = false + config_profile_url = false } // Load base.config by default for all pipelines @@ -119,22 +104,30 @@ try { System.err.println("WARNING: Could not load nf-core/config profiles: ${params.custom_config_base}/nfcore_custom.config") } +// Load nf-core/mhcquant custom config +try { + includeConfig "${params.custom_config_base}/pipeline/mhcquant.config" +} catch (Exception e) { + System.err.println("WARNING: Could not load nf-core/config/mhcquant profiles: ${params.custom_config_base}/pipeline/mhcquant.config") +} + profiles { + debug { process.beforeScript = 'echo $HOSTNAME' } conda { - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud = false - process.conda = "$projectDir/environment.yml" + params.enable_conda = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false } - debug { process.beforeScript = 'echo $HOSTNAME' } docker { - docker.enabled = true - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false + docker.enabled = true + docker.userEmulation = true + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false // Avoid this error: // WARNING: Your kernel does not support swap limit capabilities or the cgroup is not mounted. Memory limited without swap. // Testing this in nf-core after discussion here https://github.com/nf-core/tools/pull/351 @@ -143,33 +136,33 @@ profiles { // docker.runOptions = '-u \$(id -u):\$(id -g)' } singularity { - docker.enabled = false - singularity.enabled = true - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - singularity.autoMounts = true + singularity.enabled = true + singularity.autoMounts = true + docker.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false } podman { - singularity.enabled = false - docker.enabled = false - podman.enabled = true - shifter.enabled = false - charliecloud = false + podman.enabled = true + docker.enabled = false + singularity.enabled = false + shifter.enabled = false + charliecloud.enabled = false } shifter { - singularity.enabled = false - docker.enabled = false - podman.enabled = false - shifter.enabled = true - charliecloud.enabled = false + shifter.enabled = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + charliecloud.enabled = false } charliecloud { - singularity.enabled = false - docker.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = true + charliecloud.enabled = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false } test { includeConfig 'conf/test.config' } test_full { includeConfig 'conf/test_full.config' } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index fe64fbb6..cbd9d778 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -12,10 +12,15 @@ https://github.com/nf-core/mhcquant //////////////////////////////////////////////////// /* -- VALIDATE INPUTS -- */ //////////////////////////////////////////////////// +def summary_params = NfcoreSchema.paramsSummaryMap(workflow, params) + +// Validate input parameters +WorkflowMhcquant.initialise(params, log) + // Input/outpout options -if (params.input) { sample_sheet = file(params.input) } else { exit 1, 'Input samplesheet was not specified!' } -if (params.fasta) { params.fasta = params.fasta } else { exit 1, 'No database fasta was provided, make sure you have used the '--fasta' option.' } -if (params.outdir) { params.outdir = './results' } else { log.warn 'Results into \'./results\'.\nIf you want to define a result directory, please use the --outdir option.' } +if (params.input) { sample_sheet = file(params.input) } +if (params.fasta) { params.fasta = params.fasta } +if (params.outdir) { params.outdir = './results' } // MHC affinity prediction if (params.predict_class_1 || params.predict_class_2) { @@ -52,25 +57,6 @@ if (params.include_proteins_from_vcf) { .set { ch_vcf_from_sheet } } -// Database options -if (params.skip_decoy_generation) { - log.warn "Be aware: skipping decoy generation will prevent generating variants and subset FDR refinement" - log.warn "Decoys have to be named with DECOY_ as prefix in your fasta database" } -if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" -} - -// FDR Scoring -if (params.klammer && params.description_correct_features == 0) { - log.warn('Klammer was specified, but description of correct features was still 0. Please provide a description of correct features greater than 0.') - log.warn('Klammer has been turned off!') -} - -// Quantification options -if (params.quantification_fdr) { - log.warn "Quantification FDR enabled" -} - if (params.variant_indel_filter) { variant_indel_filter="-fINDEL" } else { variant_indel_filter="" } if (params.variant_frameshift_filter) { variant_frameshift_filter="-fFS" } else { variant_frameshift_filter="" } if (params.variant_snp_filter) { variant_snp_filter="-fSNP" } else { variant_snp_filter="" } @@ -92,8 +78,11 @@ def modules = params.modules.clone() def openms_map_aligner_identification_options = modules['openms_map_aligner_identification'] def openms_comet_adapter_options = modules['openms_comet_adapter'] + def generate_proteins_from_vcf_options = modules['generate_proteins_from_vcf'] + def percolator_adapter_options = modules['percolator_adapter'] + def id_filter_options = modules['id_filter'] def id_filter_for_alignment_options = id_filter_options.clone() def id_filter_whitelist_options = modules['id_filter_whitelist'] @@ -460,8 +449,8 @@ workflow MHCQUANT { /* -- COMPLETION EMAIL -- */ //////////////////////////////////////////////////// workflow.onComplete { - Completion.email(workflow, params, params.summary_params, projectDir, log, multiqc_report) - Completion.summary(workflow, params, log) + NfcoreTemplate.email(workflow, params, summary_params, projectDir, log) + NfcoreTemplate.summary(workflow, params, log) } //////////////////////////////////////////////////// From 1f9be3256a05e0f9cf3751eee3b93d1fb852ec04 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 23 Jul 2021 13:35:39 +0200 Subject: [PATCH 096/112] Include a change in the nextflow_schema.json for the max_time --- .markdownlint.yml | 2 -- lib/NfcoreSchema.groovy | 2 +- nextflow_schema.json | 2 +- 3 files changed, 2 insertions(+), 4 deletions(-) diff --git a/.markdownlint.yml b/.markdownlint.yml index 9da392f1..9e605fcf 100644 --- a/.markdownlint.yml +++ b/.markdownlint.yml @@ -12,5 +12,3 @@ no-inline-html: - kbd - details - summary -single-title: - level: 2 \ No newline at end of file diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy index 7de7198a..8d6920dd 100755 --- a/lib/NfcoreSchema.groovy +++ b/lib/NfcoreSchema.groovy @@ -416,7 +416,7 @@ class NfcoreSchema { } // Cast Duration to String if (p['value'].getClass() == nextflow.util.Duration) { - new_params.replace(p.key, p['value'].toString().replaceFirst(/d(?!\S)/, "d")) + new_params.replace(p.key, p['value'].toString().replaceFirst(/d(?!\S)/, "day")) } // Cast LinkedHashMap to String if (p['value'].getClass() == LinkedHashMap) { diff --git a/nextflow_schema.json b/nextflow_schema.json index 418505ed..885bb827 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -466,7 +466,7 @@ "description": "Maximum amount of time that can be requested for any single job.", "default": "240.h", "fa_icon": "far fa-clock", - "pattern": "^[\\d\\.]+\\.*(s|m|h|d)$", + "pattern": "^[\\d\\.]+\\.*(s|m|h|d|day)$", "hidden": true, "help_text": "Use to set an upper-limit for the time requirement for each process. Should be a string in the format integer-unit e.g. `--max_time '2.h'`" } From 733d7e432a5d5d800c9874bee6280e433d6317e0 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Fri, 23 Jul 2021 13:48:47 +0200 Subject: [PATCH 097/112] Changes in the Citations in usage to promote the markdown guidelines --- CITATIONS.md | 2 +- docs/usage.md | 40 ++++++++++++++++++++-------------------- 2 files changed, 21 insertions(+), 21 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 4d0b7463..c0923c3d 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -22,7 +22,7 @@ * [OpenMS](https://pubmed.ncbi.nlm.nih.gov/27575624/) > Röst H, Sachsenberg T, Aiche S, Bielow C, Weisser H, Aicheler F, Andreotti S, Ehrlich HC, Gutenbrunner P, Kenar E, Liang X, Nahnsen S, Nilse L, Pfeuffer J, Rosenberger G, Rurik M, Schmitt U, Veit J, Walzer M, Wojnar D, Wolski WE, Schilling O, Choudhary JS, Malmström L, Aebersold R, Reinert K, Kohlbacher O. OpenMS: a flexible open-source software platform for mass spectrometry data analysis. Nat Methods 13, 741–748 (2016). doi: 10.1038/nmeth.3959. PubMed PMID: 27575624 -# Software packaging/containerisation tools +## Software packaging/containerisation tools * [Anaconda](https://anaconda.com) > Anaconda Software Distribution. Computer software. Vers. 2-2.4.0. Anaconda, Nov. 2016. Web. diff --git a/docs/usage.md b/docs/usage.md index 8b871e79..9c03b7f7 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -5,12 +5,12 @@ * [Table of contents](#table-of-contents) * [Introduction](#introduction) * [Running the pipeline](#running-the-pipeline) - * [Updating the pipeline](#updating-the-pipeline) - * [Reproducibility](#reproducibility) + * [Updating the pipeline](#updating-the-pipeline) + * [Reproducibility](#reproducibility) * [Core Nextflow arguments](#core-nextflow-arguments) - * [`-profile`](#-profile) - * [`-resume`](#-resume) - * [`-c`](#-c) + * [`-profile`](#-profile) + * [`-resume`](#-resume) + * [`-c`](#-c) ## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) @@ -101,27 +101,27 @@ They are loaded in sequence, so later profiles can overwrite earlier profiles. If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended. * `docker` - * A generic configuration profile to be used with [Docker](https://docker.com/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Docker](https://docker.com/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `singularity` - * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `podman` - * A generic configuration profile to be used with [Podman](https://podman.io/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Podman](https://podman.io/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `shifter` - * A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `charliecloud` - * A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `conda` - * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. - * A generic configuration profile to be used with [Conda](https://conda.io/docs/) - * Pulls most software from [Bioconda](https://bioconda.github.io/) + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. + * A generic configuration profile to be used with [Conda](https://conda.io/docs/) + * Pulls most software from [Bioconda](https://bioconda.github.io/) * `test` - * A profile with a complete configuration for automated testing - * Includes links to test data so needs no other parameters + * A profile with a complete configuration for automated testing + * Includes links to test data so needs no other parameters ### `-resume` From 7434da121e22a8e34aa4a6b2631d80a2ec26041c Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 4 Aug 2021 08:13:21 +0200 Subject: [PATCH 098/112] Remove files from files_unchanged --- .nf-core.yml | 6 ------ 1 file changed, 6 deletions(-) diff --git a/.nf-core.yml b/.nf-core.yml index 9385194a..63e0c6fb 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,10 +1,4 @@ files_unchanged: - - .github/PULL_REQUEST_TEMPLATE.md - - .github/workflows/linting.yml - - assets/email_template.html - - assets/email_template.txt - - assets/multiqc_config.yaml - - assets/sendmail_template.txt - lib/NfcoreSchema.groovy - docs/README.md files_exist: From 70d1891bc5ba195a362b675a1c8f2135c1d02133 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Wed, 4 Aug 2021 11:21:40 +0200 Subject: [PATCH 099/112] PR changes: linting and definition of the openms-thirdparty --- .github/CONTRIBUTING.md | 6 ++--- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/linting.yml | 2 +- .nf-core.yml | 3 --- CHANGELOG.md | 1 + bin/scrape_software_versions.py | 2 +- lib/NfcoreTemplate.groovy | 22 +++++++++++-------- modules/local/get_software_versions.nf | 5 +++-- modules/local/openms_cometadapter.nf | 2 +- .../local/openms_featurelinkerunlabeledkd.nf | 2 +- modules/local/openms_percolatoradapter.nf | 2 +- modules/local/openms_rtpredict.nf | 2 +- workflows/mhcquant.nf | 3 ++- 13 files changed, 29 insertions(+), 25 deletions(-) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index aaa81423..05fd627c 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -19,7 +19,7 @@ If you'd like to write some code for nf-core/mhcquant, the standard workflow is * If there isn't one already, please create one so that others know you're working on this 2. [Fork](https://help.github.com/en/github/getting-started-with-github/fork-a-repo) the [nf-core/mhcquant repository](https://github.com/nf-core/mhcquant) to your GitHub account 3. Make the necessary changes / additions within your forked repository following [Pipeline conventions](#pipeline-contribution-conventions) -4. Use `nf-core schema build .` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). +4. Use `nf-core schema build` and add any new parameters to the pipeline JSON schema (requires [nf-core tools](https://github.com/nf-core/tools) >= 1.10). 5. Submit a Pull Request against the `dev` branch and wait for the code to be reviewed and merged If you're not used to this workflow with git, you can start with some [docs from GitHub](https://help.github.com/en/github/collaborating-with-issues-and-pull-requests) or even their [excellent `git` resources](https://try.github.io/). @@ -69,7 +69,7 @@ If you wish to contribute a new step, please use the following coding standards: 2. Write the process block (see below). 3. Define the output channel if needed (see below). 4. Add any new flags/options to `nextflow.config` with a default (see below). -5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build .`). +5. Add any new flags/options to `nextflow_schema.json` with help text (with `nf-core schema build`). 6. Add any new flags/options to the help message (for integer/text parameters, print to help the corresponding `nextflow.config` parameter). 7. Add sanity checks for all relevant parameters. 8. Add any new software to the `scrape_software_versions.py` script in `bin/` and the version command to the `scrape_software_versions` process in `main.nf`. @@ -83,7 +83,7 @@ If you wish to contribute a new step, please use the following coding standards: Parameters should be initialised / defined with default values in `nextflow.config` under the `params` scope. -Once there, use `nf-core schema build .` to add to `nextflow_schema.json`. +Once there, use `nf-core schema build` to add to `nextflow_schema.json`. ### Default processes resource requirements diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 8c2143be..90bc342a 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -18,7 +18,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] If you've fixed a bug or added code that should be tested, add tests! - [ ] If you've added a new tool - have you followed the pipeline conventions in the [contribution docs](https://github.com/nf-core/mhcquant/tree/master/.github/CONTRIBUTING.md) - [ ] If necessary, also make a PR on the nf-core/mhcquant _branch_ on the [nf-core/test-datasets](https://github.com/nf-core/test-datasets) repository. -- [ ] Make sure your code lints (`nf-core lint .`). +- [ ] Make sure your code lints (`nf-core lint`). - [ ] Ensure the test suite passes (`nextflow run . -profile test,docker`). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index fbde5cf8..3b448773 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -53,7 +53,7 @@ jobs: - uses: actions/setup-node@v1 with: - node-version: "10" + node-version: '10' - name: Install editorconfig-checker run: npm install -g editorconfig-checker diff --git a/.nf-core.yml b/.nf-core.yml index 63e0c6fb..eb3e9e3c 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,6 +1,3 @@ -files_unchanged: - - lib/NfcoreSchema.groovy - - docs/README.md files_exist: - .github/markdownlint.yml - bin/markdown_to_html.py diff --git a/CHANGELOG.md b/CHANGELOG.md index 515f8f28..476442d4 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -10,6 +10,7 @@ DSL1 to DSL2 conversion - Inclusion of one sub workflow: refine fdr on predicted subset - The process: openms_cometadapter includes commented lines (which could be used as a reference for future module development) - MHCquant pipeline is ran from workflows/mhcquant.nf instead of main + - Template update to nf-core tools version 2.1 ### `Fixed` diff --git a/bin/scrape_software_versions.py b/bin/scrape_software_versions.py index 8a5bd9ed..44a9c393 100755 --- a/bin/scrape_software_versions.py +++ b/bin/scrape_software_versions.py @@ -30,7 +30,7 @@ print("
{}
{}
".format(k, v)) print(" ") -# Write out regexes as csv file: +# Write out as tsv file: with open("software_versions.tsv", "w") as f: for k, v in sorted(results.items()): f.write("{}\t{}\n".format(k, v)) diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index b6e689ec..44551e0a 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -24,17 +24,21 @@ class NfcoreTemplate { public static void hostName(workflow, params, log) { Map colors = logColours(params.monochrome_logs) if (params.hostnames) { - def hostname = "hostname".execute().text.trim() - params.hostnames.each { prof, hnames -> - hnames.each { hname -> - if (hostname.contains(hname) && !workflow.profile.contains(prof)) { - log.info "=${colors.yellow}====================================================${colors.reset}=\n" + - "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + - " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + - " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + - "=${colors.yellow}====================================================${colors.reset}=" + try { + def hostname = "hostname".execute().text.trim() + params.hostnames.each { prof, hnames -> + hnames.each { hname -> + if (hostname.contains(hname) && !workflow.profile.contains(prof)) { + log.info "=${colors.yellow}====================================================${colors.reset}=\n" + + "${colors.yellow}WARN: You are running with `-profile $workflow.profile`\n" + + " but your machine hostname is ${colors.white}'$hostname'${colors.reset}.\n" + + " ${colors.yellow_bold}Please use `-profile $prof${colors.reset}`\n" + + "=${colors.yellow}====================================================${colors.reset}=" + } } } + } catch (Exception e) { + log.warn "[$workflow.manifest.name] Could not determine 'hostname' - skipping check. Reason: ${e.message}." } } } diff --git a/modules/local/get_software_versions.nf b/modules/local/get_software_versions.nf index f31292a7..885af2a2 100644 --- a/modules/local/get_software_versions.nf +++ b/modules/local/get_software_versions.nf @@ -1,7 +1,8 @@ // Import generic module functions -include { saveFiles } from './functions' +include { initOptions; saveFiles } from './functions' params.options = [:] +options = initOptions(params.options) /* * Parse software version numbers @@ -24,7 +25,7 @@ process GET_SOFTWARE_VERSIONS { path versions output: - path "software_versions.tsv" , emit: csv + path "software_versions.tsv" , emit: tsv path 'software_versions_mqc.yaml', emit: yaml script: diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 92feee43..6b4b0eac 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -31,6 +31,6 @@ process OPENMS_COMETADAPTER { -out ${prefix}.idXML \\ -database ${fasta} \\ -threads $task.cpus $options.args - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}-thirdparty.version.txt """ } \ No newline at end of file diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 6750ab25..1fd780b2 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -35,7 +35,7 @@ process OPENMS_FEATURELINKERUNLABELEDKD { -out '${prefix}.consensusXML' \\ -threads ${task.cpus} - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}-thirdparty.version.txt """ } \ No newline at end of file diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index f55f4137..5221f44f 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -35,6 +35,6 @@ process OPENMS_PERCOLATORADAPTER { PercolatorAdapter -in ${psm} \\ -out ${prefix}.idXML \\ $options.args - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}-thirdparty.version.txt """ } \ No newline at end of file diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index e26144e3..da342f4f 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -36,6 +36,6 @@ process OPENMS_RTPREDICT { -in_oligo_params ${rt_params} \\ -in_oligo_trainset ${trainset} \\ -out_text:file ${prefix}.csv - echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt + echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}-thirdparty.version.txt """ } \ No newline at end of file diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index cbd9d778..f71c89ec 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -149,7 +149,7 @@ include { OPENMS_RTMODEL } from '../modules/loc include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_FOUND_PEPTIDES} from '../modules/local/openms_rtpredict' addParams( options: [suffix:"_id_files_for_rt_prediction_RTpredicted"] ) include { OPENMS_RTPREDICT as OPENMS_RTPREDICT_NEOEPITOPES} from '../modules/local/openms_rtpredict' addParams( options: [suffix:"_txt_file_for_rt_prediction_RTpredicted"] ) -include { GET_SOFTWARE_VERSIONS } from '../modules/local/get_software_versions' addParams( options: [publish_files : ['csv':'']] ) +include { GET_SOFTWARE_VERSIONS } from '../modules/local/get_software_versions' addParams( options: [publish_files : ['tsv':'']] ) //////////////////////////////////////////////////// /* -- CREATE CHANNELS -- */ @@ -227,6 +227,7 @@ workflow MHCQUANT { // Index decoy and target hits OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) + ch_software_versions = ch_software_versions.mix(OPENMS_PEPTIDEINDEXER.out.version.first().ifEmpty(null)) if(!params.skip_quantification) { // Calculate fdr for id based alignment From b3cb0eca598769be11b40b4621ada8a43a63a021 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 13:48:41 +0200 Subject: [PATCH 100/112] Alter output.md and usage.md, remove push_dockerhub_dev/release.yml, add .editorcofig and .gitattributes, and adjust the output dir of class 1 and 2 prediction --- .editorconfig | 27 +++++++++++++++++++++++++++ assets/samplesheet.tsv | 13 +++++++++++++ 2 files changed, 40 insertions(+) create mode 100644 .editorconfig create mode 100644 assets/samplesheet.tsv diff --git a/.editorconfig b/.editorconfig new file mode 100644 index 00000000..c921eb5d --- /dev/null +++ b/.editorconfig @@ -0,0 +1,27 @@ +root = true + +[*] +charset = utf-8 +end_of_line = lf +insert_final_newline = true +trim_trailing_whitespace = true +indent_size = 4 +indent_style = space + +[*.{yml,yaml}] +indent_size = 2 + +[*.json] +insert_final_newline = unset + +# These files are edited and tested upstream in nf-core/modules +[/modules/nf-core/**] +charset = unset +end_of_line = unset +insert_final_newline = unset +trim_trailing_whitespace = unset +indent_style = unset +indent_size = unset + +[/assets/email*] +indent_size = unset \ No newline at end of file diff --git a/assets/samplesheet.tsv b/assets/samplesheet.tsv new file mode 100644 index 00000000..c5851036 --- /dev/null +++ b/assets/samplesheet.tsv @@ -0,0 +1,13 @@ +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw +4 WT B /path/to/MS/files/WT_B1.raw +5 WT B /path/to/MS/files/WT_B2.raw +6 WT B /path/to/MS/files/WT_B3.raw +7 KO A /path/to/MS/files/KO_A1.raw +8 KO A /path/to/MS/files/KO_A2.raw +9 KO A /path/to/MS/files/KO_A3.raw +10 KO B /path/to/MS/files/KO_B1.raw +11 KO B /path/to/MS/files/KO_B2.raw +12 KO B /path/to/MS/files/KO_B3.raw \ No newline at end of file From a241c0b4c471848f7e33711fa2266b514c729cb4 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 13:52:01 +0200 Subject: [PATCH 101/112] Alter output.md and usage.md, remove push_dockerhub_dev/release.yml, add .editorcofig and .gitattributes, and adjust the output dir of class 1 and 2 prediction --- docs/output.md | 177 +++++++++++++----- docs/usage.md | 160 ++++++++-------- modules/local/openms_psmfeatureextractor.nf | 6 +- modules/local/openms_rtpredict.nf | 8 +- .../predict_possible_class_2_neoepitopes.nf | 8 +- modules/local/predict_possible_neoepitopes.nf | 8 +- .../resolve_found_class_2_neoepitopes.nf | 6 +- modules/local/resolve_found_neoepitopes.nf | 6 +- workflows/mhcquant.nf | 44 ++--- 9 files changed, 265 insertions(+), 158 deletions(-) diff --git a/docs/output.md b/docs/output.md index af135d09..7b845a79 100644 --- a/docs/output.md +++ b/docs/output.md @@ -1,98 +1,191 @@ -# nf-core/mhcquant: Output +# nf-core/rnaseq: Output ## Introduction -This document describes the output produced by the pipeline. Most of the plots are taken from the MultiQC report, which summarises results at the end of the pipeline. +This document describes the output produced by the pipeline. -## Pipeline overview - -The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the final output of the pipeline should include the following files: +```console +nextflow run mhcquant -profile test, +``` -* [all_features_merged_resolved.mzTab](#mzTab) - the community standard format for sharing mass spectrometry search results -* [all_features_merged_resolved.csv](#csv) - aggregate csv report, containing all information about peptide identification and quantification results -* [found_neoepitopes.csv](#found_neoepitopes) - a csv listing all neoepitopes found in the mass spectrometry search, independant of binding predictions -* [vcf_neoepitopes.csv](#vcf_neoepitopes) - a csv listing all theoretically possible neoepitope sequences from the variants specified in the vcf -* [_vcf.fasta](#fasta) - the fasta database including mutated proteins used for the database search -* [class_1/2_binding_predictions](#class_1/2_binding_predictions) - a folder containing the respective binding predictions of all detected peptides and all theoretically possible neoepitope sequences -* [Intermediate_resuls](#intermediates) - a folder containing all intermediate results from the steps in the pipeline (unfiltered and filtered PSMs, aligned mzMLs, features, etc. ..) -* [Intermediate_results/mhcquant_file_order.txt](#file_order) - a txt file listing the order of files used for annotating intensitites in the mzTab output -* [Documentation](#docs) - a folder containing summarized reports of the pipeline execution -* [pipeline_info](#info) - a folder containing detailed reports on computational runtimes and workflow steps +The directories listed below will be created in the results directory after the pipeline has finished. All paths are relative to the top-level results directory. -## mzTab +## Pipeline overview -The output mzTab contains many columns annotating the most important information - here are a few outpointed: +The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes data using the following steps: -```bash -PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] -``` +* [General](#general) + * [Quantification](#quantification) + * [Intermediate results](#intermediate-results) +* [VCF](#vcf) +* [Class prediction](#class-prediction) + * [Class (1|2) bindingss](#class-12-bindings) +* [Rotation time prediction](#rotation-time-prediction) +* [Workflow reporting and documentation](#workflow-reporting-and-documentation) + * [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution -Most important to know that in this format we annotated the q-value of each peptide identification in the best_seach_engine_score[1] column and peptide quantities in the peptide_abundance_study_variable columns. +## General -[mzTab](http://www.psidev.info/mztab) is a light-weight format to report mass spectrometry search results. It provides all important information about identified peptide hits and is compatible with the PRIDE Archive - proteomics data repository: +### Quantification +
+Output files -Griss, J. et al. The mzTab Data Exchange Format: Communicating Mass-spectrometry-based Proteomics and Metabolomics Experimental Results to a Wider Audience. Mol Cell Proteomics 13, 2765-2775 (2014) +* `csv` : If `--skip_quantification` is not specified. -## csv +
-The csv output file is a table containing all information extracted from a database search throughout the pipeline. See the OpenMS or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). +The CSV output file is a table containing all information extracted from a database search throughout the pipeline. See the [OpenMS](https://www.openms.de/) or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). +MAP contains information about the different mzML files that were provided initially ```bash #MAP id filename label size ``` -MAP contains information about the different mzML files that were provided initially - +RUN contains information about the search that was performed on each run ```bash #RUN run_id score_type score_direction date_time search_engine_version parameters ``` -RUN contains information about the search that was performed on each run - +PROTEIN contains information about the protein ids corresponding to the peptides that were detected (No protein inference was performed) ```bash #PROTEIN score rank accession protein_description coverage sequence ``` -PROTEIN contains infomration about the protein ids corresponding to the peptides that were detected (No protein inference was performed) - +UNASSIGNEDPEPTIDE contains information about PSMs that were identified but couldn't be quantified to a precursor feature on MS Level 1 ```bash #UNASSIGNEDPEPTIDE rt mz score rank sequence charge aa_before aa_after score_type search_identifier accessions FFId_category feature_id file_origin map_index spectrum_reference COMET:IonFrac COMET:deltCn COMET:deltLCn COMET:lnExpect COMET:lnNumSP COMET:lnRankSP MS:1001491 MS:1001492 MS:1001493 MS:1002252 MS:1002253 MS:1002254 MS:1002255 MS:1002256 MS:1002257 MS:1002258 MS:1002259 num_matched_peptides protein_references target_decoy ``` -UNASSIGNEDPEPTIDE contains information about PSMs that were identified but couldn't be quantified to a precursor feature on MS Level 1. - +CONSENSUS contains information about precursor features that were identified in multiple runs (eg. run 1-3 in this case) ```bash #CONSENSUS rt_cf mz_cf intensity_cf charge_cf width_cf quality_cf rt_0 mz_0 intensity_0 charge_0 width_0 rt_1 mz_1 intensity_1 charge_1 width_1 rt_2 mz_2 intensity_2 charge_2 width_2 rt_3 mz_3 intensity_3 charge_3 width_3 ``` -CONSENSUS contains information about precursor features that were identified in multiple runs (eg. run 1-3 in this case) - +PEPTIDE contains information about peptide hits that were identified and correspond to the consensus features described below ```bash #PEPTIDE rt mz score rank sequence charge aa_before aa_after score_type search_identifier accessions FFId_category fea ``` -PEPTIDE contains information about peptide hits that were identified and correspond to the consensus features described one row above. +### Intermediate results + +
+Output files + +* `Intermediate_Results/` + * `*merged_psm_perc_filtered.mzTab` : If `--refine_fdr_on_predicted_subset` is specified, consists of the hits (filtered by q-value) + * `*.mztab` : mztab file generated by the OpenMS MzTabExporter command, the community standard format for sharing mass spectrometry search results + * `*.featureXML` : If `--skip_quantification` is not specified, then this file is generated by the OpenMS FeatureFinderIdentification command + * `*fdr_filtered.idXML`: If `--skip_quantification` is not specified, then this file is generated by the OpenMS IDFilter command + * `*all_ids_merged_psm_perc*.idXML`: idXML files are generated when `--refine_fdr_on_predicted_subset` is specified + * `*peptide_filtered.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file consists of the PSMs prediction outcome + * `*perc_subset.idXML`: If `--refine_fdr_on_predicted_subset` is specified, then this file is the outcome of the second percolator run, generated by the OpenMS PercolatorAdapter + +
+ +This folder contains the intermediate results from various steps of the MHCquant pipeline (e.g. (un)filtered PSMs, aligned mzMLs, features) + +The output mzTab contains many columns annotating the most important information - here are a few outpointed: + +```bash +PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] +``` + +Most important to know that in this format we annotated the q-value of each peptide identification in the `best_seach_engine_score[1]` column and peptide quantities in the peptide_abundance_study_variable` columns. + +[mzTab](http://www.psidev.info/mztab) is a light-weight format to report mass spectrometry search results. It provides all important information about identified peptide hits and is compatible with the PRIDE Archive - proteomics data repository. + +## VCF + +### Reference fasta +
+Output files + +* `*_vcf.fasta`: If `--include_proteins_from_vcf` is specified, then this fasta is created for the respective sample + +
+The fasta database including mutated proteins used for the database search + +### Neoepitopes + -## found_neoepitopes +These CSV files list all of the theoretically possible neoepitope sequences from the variants specified in the vcf and neoepitopes that are found during the mass spectrometry search, independant of binding predictions, respectively -csv file listing detected neoepitope sequences: +#### found_neoepitopes +
+Output files + +* `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified +* `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified + +
+ + +This CSV which lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions +The format is as follows: ```bash peptide sequence geneID ``` -## vcf_neoepitopes +#### vcf_neoepitopes -csv file listing theoretically possible neoepitope sequences: +
+Output files +* `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified +* `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified + +
+ +This CSV fils contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf +The format is shown below ```bash Sequence Antigen ID Variants ``` -## class_1/2_binding_predictions -The prediction outputs are comma separated table (csv) for each allele, listing each peptide sequence and its corresponding predicted affinity scores: +## Class prediction + +### Class (1|2) bindings +
+Output files + +* `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated +* `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated + +
+ +This folder containing the binding predictions of all detected class 1 or 2 peptides and all theoretically possible neoepitope sequences +The prediction outputs are comma-separated table (CSV) for each allele, listing each peptide sequence and its corresponding predicted affinity scores: ```bash peptide allele prediction prediction_low prediction_high prediction_percentile ``` + +## Rotation time prediction + +
+Output files + +* `RT_prediction` + * `*id_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time found peptides are provided + * `*txt_RTpredicted.csv`: If `--predict_RT` is specified, the rotation time predicted neoepitopes are provided + +
+ + +## Workflow reporting and documentation + +### Pipeline information + +
+Output files + +* `pipeline_info/` + * Reports generated by Nextflow: `execution_report.html`, `execution_timeline.html`, `execution_trace.txt` and `pipeline_dag.dot`/`pipeline_dag.svg`. + * Reports generated by the pipeline: `pipeline_report.html`, `pipeline_report.txt` and `software_versions.tsv`. + * Reformatted sample-sheet files used as input to the pipeline: `samplesheet.valid.csv`. + +
+ +[Nextflow](https://www.nextflow.io/docs/latest/tracing.html) provides excellent functionality for generating various reports relevant to the running and execution of the pipeline. This will allow you to troubleshoot errors with the running of the pipeline and provide you with other information such as launch commands, run times and resource usage. diff --git a/docs/usage.md b/docs/usage.md index 9c03b7f7..ef8259e7 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -3,34 +3,84 @@ ## Table of contents * [Table of contents](#table-of-contents) -* [Introduction](#introduction) +* [Samplesheet input](#samplesheet-input) + * [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) + + [Full samplesheet](#full-samplesheet) * [Running the pipeline](#running-the-pipeline) * [Updating the pipeline](#updating-the-pipeline) * [Reproducibility](#reproducibility) * [Core Nextflow arguments](#core-nextflow-arguments) * [`-profile`](#-profile) * [`-resume`](#-resume) - * [`-c`](#-c) +* [Custom configuration](#custom-configuration) +* [Running in the background](#running-in-the-background) +* [Nextflow memory requirements](#nextflow-memory-requirements) + +# nf-core/mhcquant: Usage ## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) > _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ -## Introduction +## Samplesheet input -Nextflow handles job submissions on SLURM or other environments, and supervises running the jobs. Thus the Nextflow process must run until the pipeline is finished. We recommend that you put the process running in the background through `screen` / `tmux` or similar tool. Alternatively you can run nextflow within a cluster job submitted your job scheduler. +You will need to create a samplesheet with information about the samples you would like to analyse before running the pipeline. Use this parameter to specify its location. It has to be a tab-separated file with 4 columns, and a header row as shown in the examples below. -It is recommended to limit the Nextflow Java virtual machines memory. We recommend adding the following line to your environment (typically in `~/.bashrc` or `~./bash_profile`): +```console +--input '[path to samplesheet file]' +``` + +### Multiple runs of the same sample + +The `sample` identifiers have to be the same when you have multiple runs. The `Condition` identifiers can be used to further distinguish the sample groups. +Below is an example for the same sample sequenced across 3 lanes: + +```console +ID\tSample\tCondition\tReplicateFileName +1\tWT\tA\t/path/to/MS/files/WT_A1.raw +2\tWT\tA\t/path/to/MS/files/WT_A2.raw +3\tWT\tA\t/path/to/MS/files/WT_A3.raw + +``` + +### Full samplesheet + +The pipeline will auto-detect whether a sample is either a mzML or raw files using the information provided in the samplesheet. The samplesheet can have as many columns as you desire, however, there is a strict requirement for the first 4 columns to match those defined in the table below. + +A final samplesheet file consisting of both single- and paired-end data may look something like the one below. This is for 6 samples, where `TREATMENT_REP3` has been sequenced twice. + +```console +ID\tSample\tCondition\tReplicateFileName +1\tWT\tA\t/path/to/MS/files/WT_A1.raw +2\tWT\tA\t/path/to/MS/files/WT_A2.raw +3\tWT\tA\t/path/to/MS/files/WT_A3.raw +4\tWT\tB\t/path/to/MS/files/WT_B1.raw +5\tWT\tB\t/path/to/MS/files/WT_B2.raw +6\tWT\tB\t/path/to/MS/files/WT_B3.raw +7\tKO\tA\t/path/to/MS/files/KO_A1.raw +8\tKO\tA\t/path/to/MS/files/KO_A2.raw +9\tKO\tA\t/path/to/MS/files/KO_A3.raw +10\tKO\tB\t/path/to/MS/files/KO_B1.raw +11\tKO\tB\t/path/to/MS/files/KO_B2.raw +12\tKO\tB\t/path/to/MS/files/KO_B3.raw -```bash -NXF_OPTS='-Xms1g -Xmx4g' ``` +| Column | Description | +|----------------|----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------| +| `ID` | An incrementing value which acts as a unique number for the given sample | +| `Sample` | Custom sample name. This entry will be identical for multiple MS runs from the same sample. Spaces in sample names are automatically converted to underscores (`_`). | +| `Condition` | Additional information of the sample can be defined here.| +| `ReplicateFileName` | Full path to the MS outcome file. These files have the extentions ".raw" or ".mzML" | + +An [example samplesheet](../assets/samplesheet.tsv) has been provided with the pipeline. + ## Running the pipeline The typical command for running the pipeline is as follows: -```bash + +```console nextflow run nf-core/mhcquant --input 'samples.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --vcf_sheet 'variants.tsv' --include_proteins_from_vcf --predict_class_1 -profile docker ``` @@ -38,7 +88,7 @@ This will launch the pipeline with the `docker` configuration profile. See below Note that the pipeline will create the following files in your working directory: -```bash +```console work # Directory containing the nextflow working files results # Finished results (configurable, see below) .nextflow_log # Log file from Nextflow @@ -49,13 +99,13 @@ results # Finished results (configurable, see below) When you run the above command, Nextflow automatically pulls the pipeline code from GitHub and stores it as a cached version. When running the pipeline after this, it will always use the cached version if available - even if the pipeline has been updated since. To make sure that you're running the latest version of the pipeline, make sure that you regularly update the cached version of the pipeline: -```bash +```console nextflow pull nf-core/mhcquant ``` ### Reproducibility -It's a good idea to specify a pipeline version when running the pipeline on your data. This ensures that a specific version of the pipeline code and software are used when you run your pipeline. If you keep using the same tag, you'll be running the same version of the pipeline, even if there have been changes to the code since. +It is a good idea to specify a pipeline version when running the pipeline on your data. This ensures that a specific version of the pipeline code and software are used when you run your pipeline. If you keep using the same tag, you'll be running the same version of the pipeline, even if there have been changes to the code since. First, go to the [nf-core/mhcquant releases page](https://github.com/nf-core/mhcquant/releases) and find the latest version number - numeric only (eg. `1.3`). Then specify this when running the pipeline with `-r` (one hyphen) - eg. `-r 1.3`. @@ -65,31 +115,11 @@ This version number will be logged in reports when you run the pipeline, so that > **NB:** These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen). -Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with an error code of `143` (exceeded requested resources) it will automatically resubmit with higher requests (2 x original, then 3 x original). If it still fails after three times then the pipeline is stopped. - -Whilst these default requirements will hopefully work for most people with most data, you may find that you want to customise the compute resources that the pipeline requests. You can do this by creating a custom config file. For example, to give the workflow process `star` 32GB of memory, you could use the following config: - -```nextflow -process { - withName: star { - memory = 32.GB - } -} -``` - -To find the exact name of a process you wish to modify the compute resources, check the live-status of a nextflow run displayed on your terminal or check the nextflow error for a line like so: `Error executing process > 'bwa'`. In this case the name to specify in the custom config file is `bwa`. - -See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. - -If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. - -If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). - -### `-profile` +#### `-profile` Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. -Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Shifter, Charliecloud, Conda) - see below. +Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Conda) - see below. > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. @@ -101,61 +131,36 @@ They are loaded in sequence, so later profiles can overwrite earlier profiles. If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended. * `docker` - * A generic configuration profile to be used with [Docker](https://docker.com/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Docker](https://docker.com/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `singularity` - * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) -* `podman` - * A generic configuration profile to be used with [Podman](https://podman.io/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) -* `shifter` - * A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) -* `charliecloud` - * A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `conda` - * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. - * A generic configuration profile to be used with [Conda](https://conda.io/docs/) - * Pulls most software from [Bioconda](https://bioconda.github.io/) + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker or Singularity. + * A generic configuration profile to be used with [Conda](https://conda.io/docs/) + * Pulls most software from [Bioconda](https://bioconda.github.io/) * `test` - * A profile with a complete configuration for automated testing - * Includes links to test data so needs no other parameters + * A profile with a complete configuration for automated testing + * Includes links to test data so needs no other parameters -### `-resume` +#### `-resume` Specify this when restarting a pipeline. Nextflow will used cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. You can also supply a run name to resume a specific run: `-resume [run-name]`. Use the `nextflow log` command to show previous run names. -### `-c` - -Specify the path to a specific config file (this is a core Nextflow command). See the [nf-core website documentation](https://nf-co.re/usage/configuration) for more information. - -#### Custom resource requests +**NB:** Single hyphen (core Nextflow option) -Each step in the pipeline has a default set of requirements for number of CPUs, memory and time. For most of the steps in the pipeline, if the job exits with an error code of `143` (exceeded requested resources) it will automatically resubmit with higher requests (2 x original, then 3 x original). If it still fails after three times then the pipeline is stopped. +## Custom configuration -Whilst these default requirements will hopefully work for most people with most data, you may find that you want to customise the compute resources that the pipeline requests. You can do this by creating a custom config file. For example, to give the workflow process `star` 32GB of memory, you could use the following config: +In most cases, you will only need to create a custom config as a one-off but if you and others within your organisation are likely to be running nf-core pipelines regularly and need to use the same settings regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter. You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. -```nextflow -process { - withName: star { - memory = 32.GB - } -} -``` - -To find the exact name of a process you wish to modify the compute resources, check the live-status of a nextflow run displayed on your terminal or check the nextflow error for a line like so: `Error executing process > 'bwa'`. In this case the name to specify in the custom config file is `bwa`. - -See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. - -If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. +See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information about creating your own configuration files. If you have any questions or issues please send us a message on [Slack](https://nf-co.re/join/slack) on the [`#configs` channel](https://nfcore.slack.com/channels/configs). -### Running in the background +## Running in the background Nextflow handles job submissions and supervises the running jobs. The Nextflow process must run until the pipeline is finished. @@ -163,3 +168,12 @@ The Nextflow `-bg` flag launches Nextflow in the background, detached from your Alternatively, you can use `screen` / `tmux` or similar tool to create a detached session which you can log back into at a later time. Some HPC setups also allow you to run nextflow within a cluster job submitted your job scheduler (from where it submits more jobs). + +## Nextflow memory requirements + +In some cases, the Nextflow Java virtual machines can start to request a large amount of memory. +We recommend adding the following line to your environment to limit this (typically in `~/.bashrc` or `~./bash_profile`): + +```console +NXF_OPTS='-Xms1g -Xmx4g' +``` diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index a1b59205..9a93672b 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -23,7 +23,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { tuple val(meta), path(merged) output: - tuple val(meta), path("*_all_ids_merged_psm.idXML"), emit: idxml + tuple val(meta), path("*.idXML"), emit: idxml path "*.version.txt", emit: version script: @@ -33,7 +33,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { """ PSMFeatureExtractor -in ${merged} \\ -out ${prefix}.idXML \\ - -threads ${task.cpus} + -threads ${task.cpus} echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}.version.txt """ -} \ No newline at end of file +} diff --git a/modules/local/openms_rtpredict.nf b/modules/local/openms_rtpredict.nf index da342f4f..cca312bc 100644 --- a/modules/local/openms_rtpredict.nf +++ b/modules/local/openms_rtpredict.nf @@ -10,7 +10,7 @@ process OPENMS_RTPREDICT { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'Intermediate_Results', publish_id:'Intermediate_Results') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'RT_prediction', publish_id:'RT_prediction') } conda (params.enable_conda ? "bioconda::openms-thirdparty=2.5.0" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -23,12 +23,12 @@ process OPENMS_RTPREDICT { tuple val(meta), path(idxml), path(rt_model), path(rt_params), path(trainset) output: - tuple val(meta), path("*.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: def software = getSoftwareName(task.process) - def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_file_for_rt_prediction_RTpredicted" + def prefix = options.suffix ? "${meta.sample}_${options.suffix}" : "${meta.sample}_RTpredicted" """ RTPredict -in_id ${idxml} \\ @@ -38,4 +38,4 @@ process OPENMS_RTPREDICT { -out_text:file ${prefix}.csv echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/ .*\$//' &> ${software}-thirdparty.version.txt """ -} \ No newline at end of file +} diff --git a/modules/local/predict_possible_class_2_neoepitopes.nf b/modules/local/predict_possible_class_2_neoepitopes.nf index 44d3471e..85eddb38 100644 --- a/modules/local/predict_possible_class_2_neoepitopes.nf +++ b/modules/local/predict_possible_class_2_neoepitopes.nf @@ -27,16 +27,16 @@ process PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES { output: tuple val(meta), path("*.csv"), emit: csv - tuple val(meta), path("${prefix}.txt"), emit: txt + tuple val(meta), path("${prefix}.txt"), emit: txt path "*.version.txt", emit: version script: - def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_vcf_neoepitopes" - + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_vcf_neoepitopes_class2" + """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf} -o ${prefix}.csv echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ -} \ No newline at end of file +} diff --git a/modules/local/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf index bb3bdef8..07b5adf7 100644 --- a/modules/local/predict_possible_neoepitopes.nf +++ b/modules/local/predict_possible_neoepitopes.nf @@ -26,12 +26,12 @@ process PREDICT_POSSIBLE_NEOEPITOPES { tuple val(meta), val(alleles), path(vcf) output: - tuple val(meta), path("${prefix}.csv"), emit: csv - tuple val(meta), path("${prefix}.txt"), emit: txt + tuple val(meta), path("${prefix}.csv"), emit: csv + tuple val(meta), path("${prefix}.txt"), emit: txt path "*.version.txt", emit: version script: - def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_vcf_neoepitopes" + def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_vcf_neoepitopes_class1" """ vcf_neoepitope_predictor.py -t ${params.variant_annotation_style} -r ${params.variant_reference} -a '${alleles}' -minl ${params.peptide_min_length} -maxl ${params.peptide_max_length} -v ${vcf} -o ${prefix}.csv @@ -39,4 +39,4 @@ process PREDICT_POSSIBLE_NEOEPITOPES { echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ -} \ No newline at end of file +} diff --git a/modules/local/resolve_found_class_2_neoepitopes.nf b/modules/local/resolve_found_class_2_neoepitopes.nf index 610246ae..caad6e93 100644 --- a/modules/local/resolve_found_class_2_neoepitopes.nf +++ b/modules/local/resolve_found_class_2_neoepitopes.nf @@ -28,16 +28,16 @@ process RESOLVE_FOUND_CLASS_2_NEOEPITOPES { tuple val(meta), path(mztab), path(neoepitopes) output: - tuple val(meta), path("*.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: def prefix = options.suffix ? "${meta}_${options.suffix}" : "${meta}_found_neoepitopes_class_2" - + """ resolve_neoepitopes.py -n ${neoepitopes} -m ${mztab} -f csv -o ${prefix} echo $VERSIONFRED2 > fred2.version.txt echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ -} \ No newline at end of file +} diff --git a/modules/local/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf index 4b9226bc..85ad65bf 100644 --- a/modules/local/resolve_found_neoepitopes.nf +++ b/modules/local/resolve_found_neoepitopes.nf @@ -13,7 +13,7 @@ process RESOLVE_FOUND_NEOEPITOPES { publishDir "${params.outdir}", mode: params.publish_dir_mode, - saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'.', publish_id:'') } + saveAs: { filename -> saveFiles(filename:filename, options:params.options, publish_dir:'class_1_bindings', publish_id:'class_1_bindings') } conda (params.enable_conda ? "bioconda::fred2=2.0.6 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" : null) if (workflow.containerEngine == 'singularity' && !params.singularity_pull_docker_container) { @@ -26,7 +26,7 @@ process RESOLVE_FOUND_NEOEPITOPES { tuple val(meta), path(mztab), path(neoepitopes) output: - tuple val(meta), path("*.csv"), emit: csv + tuple val(meta), path("*.csv"), emit: csv path "*.version.txt", emit: version script: @@ -38,4 +38,4 @@ process RESOLVE_FOUND_NEOEPITOPES { echo $VERSIONMHCNUGGETS > mhcnuggets.version.txt mhcflurry-predict --version &> mhcflurry.version.txt """ -} \ No newline at end of file +} diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index f71c89ec..92b8999d 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -23,10 +23,10 @@ if (params.fasta) { params.fasta = params.fasta } if (params.outdir) { params.outdir = './results' } // MHC affinity prediction -if (params.predict_class_1 || params.predict_class_2) { +if (params.predict_class_1 || params.predict_class_2) { Channel.from( file(params.allele_sheet, checkIfExists: true) ) .splitCsv( header: true, sep:'\t' ) - .multiMap { col -> + .multiMap { col -> classI: ["${col.Sample}", "${col.HLA_Alleles_Class_1}"] classII: ["${col.Sample}", "${col.HLA_Alleles_Class_2}"] } .set { ch_alleles_from_sheet } @@ -48,7 +48,7 @@ if (params.predict_class_1 || params.predict_class_2) { } } -// Variant +// Variant if (params.include_proteins_from_vcf) { vcf_sheet = file(params.vcf_sheet, checkIfExists: true) Channel.from( vcf_sheet ) @@ -103,7 +103,7 @@ id_filter_qvalue_options.suffix = "filtered" include { hasExtension } from '../modules/local/functions' -include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) +include { INPUT_CHECK } from '../modules/local/subworkflow/input_check' addParams( options: [:] ) include { GENERATE_PROTEINS_FROM_VCF } from '../modules/local/generate_proteins_from_vcf' addParams( options: generate_proteins_from_vcf_options ) include { OPENMS_DECOYDATABASE } from '../modules/local/openms_decoydatabase' addParams( options: [:] ) include { OPENMS_THERMORAWFILEPARSER } from '../modules/local/openms_thermorawfileparser' addParams( options: [:] ) @@ -115,7 +115,7 @@ include { OPENMS_IDFILTER as OPENMS_IDFILTER_FOR_ALIGNMENT }from '../modules/loc include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' addParams( options: id_filter_qvalue_options ) include { OPENMS_MAPALIGNERIDENTIFICATION } from '../modules/local/openms_mapaligneridentification' addParams( options: openms_map_aligner_identification_options ) -include { +include { OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERMZML OPENMS_MAPRTTRANSFORMER as OPENMS_MAPRTTRANSFORMERIDXML } from '../modules/local/openms_maprttransformer' addParams( options: [:] ) @@ -197,7 +197,7 @@ workflow MHCQUANT { } else { ch_fasta_file = input_fasta } - + if (!params.skip_decoy_generation) { // Generate reversed decoy database OPENMS_DECOYDATABASE(ch_fasta_file) @@ -240,7 +240,7 @@ workflow MHCQUANT { .map { meta, raw -> [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] - } + } .groupTuple(by: [0]) // Compute alignment rt transformatio @@ -253,7 +253,7 @@ workflow MHCQUANT { .join( OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml .transpose() - .flatMap { + .flatMap { meta, trafoxml -> ident = trafoxml.baseName.split('_-_')[0] [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], trafoxml]] @@ -264,7 +264,7 @@ workflow MHCQUANT { .join( OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml .transpose() - .flatMap { + .flatMap { meta, trafoxml -> ident = trafoxml.baseName.split('_-_')[0] [[[id:ident, sample:meta.sample, condition:meta.condition, ext:meta.ext], trafoxml]] @@ -280,7 +280,7 @@ workflow MHCQUANT { meta, raw -> [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] } - .groupTuple(by: [0]) + .groupTuple(by: [0]) } else { ch_proceeding_idx = OPENMS_PEPTIDEINDEXER.out.idXML @@ -288,7 +288,7 @@ workflow MHCQUANT { meta, raw -> [[id:meta.sample + "_" + meta.condition, sample:meta.sample, condition:meta.condition, ext:meta.ext], raw] } - .groupTuple(by: [0]) + .groupTuple(by: [0]) } // Merge aligned idXMLfiles @@ -306,8 +306,8 @@ workflow MHCQUANT { } // Filter by percolator q-value - OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], null)]}) - + OPENMS_IDFILTER_Q_VALUE(ch_percolator_adapter_outcome.flatMap { it -> [tuple(it[0], it[1], null)]}) + // Refine_fdr_on_predicted_subset if ( params.refine_fdr_on_predicted_subset && params.predict_class_1 ) { // Run the following subworkflow @@ -393,9 +393,9 @@ workflow MHCQUANT { // Postprocess predicted MHCNuggets peptides class 2 POSTPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2( PREDICT_PEPTIDES_MHCNUGGETS_CLASS_2.out.csv.join(PREPROCESS_PEPTIDES_MHCNUGGETS_CLASS_2.out.geneID, by:0) ) - if ( params.include_proteins_from_vcf ) { + if ( params.include_proteins_from_vcf ) { // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(ch_vcf_from_sheet, by:0, remainder:true)) + PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES(peptides_class_2_alleles.join(ch_vcf_from_sheet, by:0, remainder:true)) ch_predicted_possible_neoepitopes_II = PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out.csv // Resolve found class 2 neoepitopes RESOLVE_FOUND_CLASS_2_NEOEPITOPES( @@ -409,7 +409,7 @@ workflow MHCQUANT { PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2(PREPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.preprocessed.join(peptides_class_2_alleles, by:0)) // Class 2 MHCNuggets Postprocessing POSTPROCESS_NEOEPITOPES_MHCNUGGETS_CLASS_2(RESOLVE_FOUND_CLASS_2_NEOEPITOPES.out.csv.join(PREDICT_NEOEPITOPES_MHCNUGGETS_CLASS_2.out.csv, by:0)) - // If there was no prediction performed on class 1 + // If there was no prediction performed on class 1 if ( !params.predict_class_1 ) { // Add information to software versions ch_software_versions = ch_software_versions.mix(PREDICT_POSSIBLE_CLASS_2_NEOEPITOPES.out.version.ifEmpty(null)) @@ -420,14 +420,14 @@ workflow MHCQUANT { } } ////////////////////////////////////////////////////////////////////////////////////////////// - if ( params.predict_RT ) { + if ( params.predict_RT ) { filter_q_value = filter_q_value.map{ it -> [it[1], it[2]] } // Train Retention Times Predictor OPENMS_RTMODEL(filter_q_value) // Retention Times Predictor Found Peptides - OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0])) + OPENMS_RTPREDICT_FOUND_PEPTIDES(filter_q_value.join(OPENMS_RTMODEL.out.complete, by:[0])) // Retention Times Predictor possible Neoepitopes - OPENMS_RTPREDICT_NEOEPITOPES(ch_predicted_possible_neoepitopes.mix(ch_predicted_possible_neoepitopes_II).join(OPENMS_RTMODEL.out.complete, by:[0])) + OPENMS_RTPREDICT_NEOEPITOPES(ch_predicted_possible_neoepitopes.mix(ch_predicted_possible_neoepitopes_II).join(OPENMS_RTMODEL.out.complete, by:[0])) } /* @@ -439,11 +439,11 @@ workflow MHCQUANT { .map { it[1][0] } .flatten() .collect() - .set { ch_software_versions } + .set { ch_software_versions } - GET_SOFTWARE_VERSIONS ( + GET_SOFTWARE_VERSIONS ( ch_software_versions.map { it }.collect() - ) + ) } //////////////////////////////////////////////////// From 2d9db7850a91caa45b17a83766841ebe341d1a25 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 13:52:26 +0200 Subject: [PATCH 102/112] Alter output.md and usage.md, remove push_dockerhub_dev/release.yml, add .editorcofig and .gitattributes, and adjust the output dir of class 1 and 2 prediction --- .gitattributes | 2 +- .github/workflows/push_dockerhub_dev.yml | 28 ------------------- .github/workflows/push_dockerhub_release.yml | 29 -------------------- 3 files changed, 1 insertion(+), 58 deletions(-) delete mode 100644 .github/workflows/push_dockerhub_dev.yml delete mode 100644 .github/workflows/push_dockerhub_release.yml diff --git a/.gitattributes b/.gitattributes index 7fe55006..ef7d92b1 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1 +1 @@ -*.config linguist-language=nextflow +*.config linguist-language=nextflow \ No newline at end of file diff --git a/.github/workflows/push_dockerhub_dev.yml b/.github/workflows/push_dockerhub_dev.yml deleted file mode 100644 index 4238dfaf..00000000 --- a/.github/workflows/push_dockerhub_dev.yml +++ /dev/null @@ -1,28 +0,0 @@ -name: nf-core Docker push (dev) -# This builds the docker image and pushes it to DockerHub -# Runs on nf-core repo releases and push event to 'dev' branch (PR merges) -on: - push: - branches: - - dev - -jobs: - push_dockerhub: - name: Push new Docker image to Docker Hub (dev) - runs-on: ubuntu-latest - # Only run for the nf-core repo, for releases and merged PRs - if: ${{ github.repository == 'nf-core/mhcquant' }} - env: - DOCKERHUB_USERNAME: ${{ secrets.DOCKERHUB_USERNAME }} - DOCKERHUB_PASS: ${{ secrets.DOCKERHUB_PASS }} - steps: - - name: Check out pipeline code - uses: actions/checkout@v2 - - - name: Build new docker image - run: docker build --no-cache . -t nfcore/mhcquant:dev - - - name: Push Docker image to DockerHub (dev) - run: | - echo "$DOCKERHUB_PASS" | docker login -u "$DOCKERHUB_USERNAME" --password-stdin - docker push nfcore/mhcquant:dev diff --git a/.github/workflows/push_dockerhub_release.yml b/.github/workflows/push_dockerhub_release.yml deleted file mode 100644 index 4ae08515..00000000 --- a/.github/workflows/push_dockerhub_release.yml +++ /dev/null @@ -1,29 +0,0 @@ -name: nf-core Docker push (release) -# This builds the docker image and pushes it to DockerHub -# Runs on nf-core repo releases and push event to 'dev' branch (PR merges) -on: - release: - types: [published] - -jobs: - push_dockerhub: - name: Push new Docker image to Docker Hub (release) - runs-on: ubuntu-latest - # Only run for the nf-core repo, for releases and merged PRs - if: ${{ github.repository == 'nf-core/mhcquant' }} - env: - DOCKERHUB_USERNAME: ${{ secrets.DOCKERHUB_USERNAME }} - DOCKERHUB_PASS: ${{ secrets.DOCKERHUB_PASS }} - steps: - - name: Check out pipeline code - uses: actions/checkout@v2 - - - name: Build new docker image - run: docker build --no-cache . -t nfcore/mhcquant:latest - - - name: Push Docker image to DockerHub (release) - run: | - echo "$DOCKERHUB_PASS" | docker login -u "$DOCKERHUB_USERNAME" --password-stdin - docker push nfcore/mhcquant:latest - docker tag nfcore/mhcquant:latest nfcore/mhcquant:${{ github.event.release.tag_name }} - docker push nfcore/mhcquant:${{ github.event.release.tag_name }} From 353660e4634ebf368f45fc2ef9a781a7fab5eec7 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 13:53:31 +0200 Subject: [PATCH 103/112] Alter output.md and usage.md, remove push_dockerhub_dev/release.yml, add .editorcofig and .gitattributes, and adjust the output dir of class 1 and 2 prediction --- docs/output.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/output.md b/docs/output.md index 7b845a79..dce37f83 100644 --- a/docs/output.md +++ b/docs/output.md @@ -19,10 +19,10 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d * [Intermediate results](#intermediate-results) * [VCF](#vcf) * [Class prediction](#class-prediction) - * [Class (1|2) bindingss](#class-12-bindings) + * [Class (1|2) bindings](#class-12-bindings) * [Rotation time prediction](#rotation-time-prediction) * [Workflow reporting and documentation](#workflow-reporting-and-documentation) - * [Pipeline information](#pipeline-information) - Report metrics generated during the workflow execution + * [Pipeline information](#pipeline-information) ## General From 39f6de0c1c503fe55d9612cb673f038b033c2418 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 13:55:53 +0200 Subject: [PATCH 104/112] .gitattributes according to template --- .gitattributes | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitattributes b/.gitattributes index ef7d92b1..7fe55006 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1 +1 @@ -*.config linguist-language=nextflow \ No newline at end of file +*.config linguist-language=nextflow From a7a626560f09d27c3701d76479196551fd278ae2 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 14:05:29 +0200 Subject: [PATCH 105/112] Resolve linting problems --- docs/output.md | 15 +++++++++++---- docs/usage.md | 18 ++++++++---------- 2 files changed, 19 insertions(+), 14 deletions(-) diff --git a/docs/output.md b/docs/output.md index dce37f83..804a6c00 100644 --- a/docs/output.md +++ b/docs/output.md @@ -27,6 +27,7 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d ## General ### Quantification +
Output files @@ -37,31 +38,37 @@ The pipeline is built using [Nextflow](https://www.nextflow.io/) and processes d The CSV output file is a table containing all information extracted from a database search throughout the pipeline. See the [OpenMS](https://www.openms.de/) or PSI documentation for more information about [annotated scores and format](https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/TOPP_TextExporter.html). MAP contains information about the different mzML files that were provided initially + ```bash #MAP id filename label size ``` RUN contains information about the search that was performed on each run + ```bash #RUN run_id score_type score_direction date_time search_engine_version parameters ``` PROTEIN contains information about the protein ids corresponding to the peptides that were detected (No protein inference was performed) + ```bash #PROTEIN score rank accession protein_description coverage sequence ``` UNASSIGNEDPEPTIDE contains information about PSMs that were identified but couldn't be quantified to a precursor feature on MS Level 1 + ```bash #UNASSIGNEDPEPTIDE rt mz score rank sequence charge aa_before aa_after score_type search_identifier accessions FFId_category feature_id file_origin map_index spectrum_reference COMET:IonFrac COMET:deltCn COMET:deltLCn COMET:lnExpect COMET:lnNumSP COMET:lnRankSP MS:1001491 MS:1001492 MS:1001493 MS:1002252 MS:1002253 MS:1002254 MS:1002255 MS:1002256 MS:1002257 MS:1002258 MS:1002259 num_matched_peptides protein_references target_decoy ``` CONSENSUS contains information about precursor features that were identified in multiple runs (eg. run 1-3 in this case) + ```bash #CONSENSUS rt_cf mz_cf intensity_cf charge_cf width_cf quality_cf rt_0 mz_0 intensity_0 charge_0 width_0 rt_1 mz_1 intensity_1 charge_1 width_1 rt_2 mz_2 intensity_2 charge_2 width_2 rt_3 mz_3 intensity_3 charge_3 width_3 ``` PEPTIDE contains information about peptide hits that were identified and correspond to the consensus features described below + ```bash #PEPTIDE rt mz score rank sequence charge aa_before aa_after score_type search_identifier accessions FFId_category fea ``` @@ -97,6 +104,7 @@ Most important to know that in this format we annotated the q-value of each pept ## VCF ### Reference fasta +
Output files @@ -107,7 +115,6 @@ The fasta database including mutated proteins used for the database search ### Neoepitopes - These CSV files list all of the theoretically possible neoepitope sequences from the variants specified in the vcf and neoepitopes that are found during the mass spectrometry search, independant of binding predictions, respectively #### found_neoepitopes @@ -120,9 +127,9 @@ These CSV files list all of the theoretically possible neoepitope sequences from
- This CSV which lists all neoepitopes that are found during the mass spectrometry search, independant of binding predictions The format is as follows: + ```bash peptide sequence geneID ``` @@ -139,14 +146,15 @@ peptide sequence geneID This CSV fils contains all theoretically possible neoepitope sequences from the variants that were specified in the vcf The format is shown below + ```bash Sequence Antigen ID Variants ``` - ## Class prediction ### Class (1|2) bindings +
Output files @@ -173,7 +181,6 @@ peptide allele prediction prediction_low prediction_high prediction_pe
- ## Workflow reporting and documentation ### Pipeline information diff --git a/docs/usage.md b/docs/usage.md index ef8259e7..0699bf83 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -4,20 +4,18 @@ * [Table of contents](#table-of-contents) * [Samplesheet input](#samplesheet-input) - * [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) - + [Full samplesheet](#full-samplesheet) + * [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) + * [Full samplesheet](#full-samplesheet) * [Running the pipeline](#running-the-pipeline) - * [Updating the pipeline](#updating-the-pipeline) - * [Reproducibility](#reproducibility) + * [Updating the pipeline](#updating-the-pipeline) + * [Reproducibility](#reproducibility) * [Core Nextflow arguments](#core-nextflow-arguments) - * [`-profile`](#-profile) - * [`-resume`](#-resume) + * [`-profile`](#-profile) + * [`-resume`](#-resume) * [Custom configuration](#custom-configuration) * [Running in the background](#running-in-the-background) * [Nextflow memory requirements](#nextflow-memory-requirements) -# nf-core/mhcquant: Usage - ## :warning: Please read this documentation on the nf-core website: [https://nf-co.re/mhcquant/usage](https://nf-co.re/mhcquant/usage) > _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ @@ -115,7 +113,7 @@ This version number will be logged in reports when you run the pipeline, so that > **NB:** These options are part of Nextflow and use a _single_ hyphen (pipeline parameters use a double-hyphen). -#### `-profile` +### `-profile` Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. @@ -144,7 +142,7 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof * A profile with a complete configuration for automated testing * Includes links to test data so needs no other parameters -#### `-resume` +### `-resume` Specify this when restarting a pipeline. Nextflow will used cached results from any pipeline steps where the inputs are the same, continuing from where it got to previously. From e1b3e8ec29e00e6cfb4e5e1d4d0fa56303049b20 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 14:07:40 +0200 Subject: [PATCH 106/112] Resolve linting problems --- docs/usage.md | 31 +++++++++++++++---------------- 1 file changed, 15 insertions(+), 16 deletions(-) diff --git a/docs/usage.md b/docs/usage.md index 0699bf83..8fc1aeb3 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -4,14 +4,14 @@ * [Table of contents](#table-of-contents) * [Samplesheet input](#samplesheet-input) - * [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) - * [Full samplesheet](#full-samplesheet) + * [Multiple runs of the same sample](#multiple-runs-of-the-same-sample) + * [Full samplesheet](#full-samplesheet) * [Running the pipeline](#running-the-pipeline) - * [Updating the pipeline](#updating-the-pipeline) - * [Reproducibility](#reproducibility) + * [Updating the pipeline](#updating-the-pipeline) + * [Reproducibility](#reproducibility) * [Core Nextflow arguments](#core-nextflow-arguments) - * [`-profile`](#-profile) - * [`-resume`](#-resume) + * [`-profile`](#-profile) + * [`-resume`](#-resume) * [Custom configuration](#custom-configuration) * [Running in the background](#running-in-the-background) * [Nextflow memory requirements](#nextflow-memory-requirements) @@ -77,7 +77,6 @@ An [example samplesheet](../assets/samplesheet.tsv) has been provided with the p The typical command for running the pipeline is as follows: - ```console nextflow run nf-core/mhcquant --input 'samples.tsv' --fasta 'SWISSPROT_2020.fasta' --allele_sheet 'alleles.tsv' --vcf_sheet 'variants.tsv' --include_proteins_from_vcf --predict_class_1 -profile docker ``` @@ -129,18 +128,18 @@ They are loaded in sequence, so later profiles can overwrite earlier profiles. If `-profile` is not specified, the pipeline will run locally and expect all software to be installed and available on the `PATH`. This is _not_ recommended. * `docker` - * A generic configuration profile to be used with [Docker](https://docker.com/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Docker](https://docker.com/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `singularity` - * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) - * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) + * A generic configuration profile to be used with [Singularity](https://sylabs.io/docs/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `conda` - * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker or Singularity. - * A generic configuration profile to be used with [Conda](https://conda.io/docs/) - * Pulls most software from [Bioconda](https://bioconda.github.io/) + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker or Singularity. + * A generic configuration profile to be used with [Conda](https://conda.io/docs/) + * Pulls most software from [Bioconda](https://bioconda.github.io/) * `test` - * A profile with a complete configuration for automated testing - * Includes links to test data so needs no other parameters + * A profile with a complete configuration for automated testing + * Includes links to test data so needs no other parameters ### `-resume` From 3750366470449422894f506809bce000b62eade3 Mon Sep 17 00:00:00 2001 From: Marissa Dubbelaar Date: Tue, 10 Aug 2021 14:42:38 +0200 Subject: [PATCH 107/112] Editorconfig changes --- .editorconfig | 2 +- assets/samplesheet.tsv | 26 +- bin/check_samplesheet.py | 8 +- bin/markdown_to_html.py | 32 +- ...mhcflurry_neoepitope_binding_prediction.py | 18 +- bin/mhcflurry_predict_mztab.py | 62 +-- bin/mhcflurry_predict_mztab_for_filtering.py | 16 +- bin/mhcnuggets_predict_peptides.py | 75 ++-- bin/postprocess_neoepitopes_mhcnuggets.py | 1 - bin/preprocess_peptides_mhcnuggets.py | 35 +- bin/resolve_neoepitopes.py | 14 +- bin/variants2fasta.py | 8 +- bin/vcf_neoepitope_predictor.py | 53 ++- conf/base.config | 70 ++-- lib/Utils.groovy | 2 +- lib/WorkflowMain.groovy | 4 +- lib/WorkflowMhcquant.groovy | 10 +- modules/local/generate_proteins_from_vcf.nf | 6 +- modules/local/get_software_versions.nf | 2 +- modules/local/openms_cometadapter.nf | 6 +- modules/local/openms_decoydatabase.nf | 4 +- modules/local/openms_falsediscoveryrate.nf | 6 +- .../openms_featurefinderidentification.nf | 8 +- .../local/openms_featurelinkerunlabeledkd.nf | 10 +- modules/local/openms_idconflictresolver.nf | 10 +- modules/local/openms_idfilter.nf | 6 +- modules/local/openms_idmerger.nf | 6 +- .../local/openms_mapaligneridentification.nf | 6 +- modules/local/openms_maprttransformer.nf | 6 +- modules/local/openms_mztabexporter.nf | 8 +- modules/local/openms_peakpickerhires.nf | 4 +- modules/local/openms_peptideindexer.nf | 3 +- modules/local/openms_percolatoradapter.nf | 4 +- modules/local/openms_rtmodel.nf | 4 +- modules/local/openms_textexporter.nf | 8 +- modules/local/openms_thermorawfileparser.nf | 7 +- ...tprocess_neoepitopes_mhcnuggets_class_2.nf | 8 +- ...postprocess_peptides_mhcnuggets_class_2.nf | 6 +- .../predict_neoepitopes_mhcflurry_class_1.nf | 10 +- .../predict_neoepitopes_mhcnuggets_class_2.nf | 4 +- .../predict_peptides_mhcflurry_class_1.nf | 6 +- .../predict_peptides_mhcnuggets_class_2.nf | 6 +- modules/local/predict_psms.nf | 2 +- ...eprocess_neoepitopes_mhcnuggets_class_2.nf | 4 +- .../preprocess_peptides_mhcnuggets_class_2.nf | 6 +- modules/local/samplesheet_check.nf | 8 +- modules/local/subworkflow/input_check.nf | 2 +- .../refine_fdr_on_predicted_subset.nf | 6 +- nextflow.config | 364 +++++++++--------- nextflow_schema.json | 2 +- workflows/mhcquant.nf | 2 +- 51 files changed, 489 insertions(+), 497 deletions(-) diff --git a/.editorconfig b/.editorconfig index c921eb5d..95549501 100644 --- a/.editorconfig +++ b/.editorconfig @@ -24,4 +24,4 @@ indent_style = unset indent_size = unset [/assets/email*] -indent_size = unset \ No newline at end of file +indent_size = unset diff --git a/assets/samplesheet.tsv b/assets/samplesheet.tsv index c5851036..b412d973 100644 --- a/assets/samplesheet.tsv +++ b/assets/samplesheet.tsv @@ -1,13 +1,13 @@ -ID Sample Condition ReplicateFileName -1 WT A /path/to/MS/files/WT_A1.raw -2 WT A /path/to/MS/files/WT_A2.raw -3 WT A /path/to/MS/files/WT_A3.raw -4 WT B /path/to/MS/files/WT_B1.raw -5 WT B /path/to/MS/files/WT_B2.raw -6 WT B /path/to/MS/files/WT_B3.raw -7 KO A /path/to/MS/files/KO_A1.raw -8 KO A /path/to/MS/files/KO_A2.raw -9 KO A /path/to/MS/files/KO_A3.raw -10 KO B /path/to/MS/files/KO_B1.raw -11 KO B /path/to/MS/files/KO_B2.raw -12 KO B /path/to/MS/files/KO_B3.raw \ No newline at end of file +ID Sample Condition ReplicateFileName +1 WT A /path/to/MS/files/WT_A1.raw +2 WT A /path/to/MS/files/WT_A2.raw +3 WT A /path/to/MS/files/WT_A3.raw +4 WT B /path/to/MS/files/WT_B1.raw +5 WT B /path/to/MS/files/WT_B2.raw +6 WT B /path/to/MS/files/WT_B3.raw +7 KO A /path/to/MS/files/KO_A1.raw +8 KO A /path/to/MS/files/KO_A2.raw +9 KO A /path/to/MS/files/KO_A3.raw +10 KO B /path/to/MS/files/KO_B1.raw +11 KO B /path/to/MS/files/KO_B2.raw +12 KO B /path/to/MS/files/KO_B3.raw diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py index d2feb36a..0176acf3 100755 --- a/bin/check_samplesheet.py +++ b/bin/check_samplesheet.py @@ -80,14 +80,14 @@ def check_samplesheet(file_in, file_out): ## Check sample name entries ident, sample, condition, filename = lspl[: len(HEADER)] # sample, condition, filename = lspl[1: len(HEADER)] - + ## Check replicate entry is integer if not ident.isdigit(): ident = int(ident) # identifier = sample + "_" + condition + "_" + ident identifier = ident - + for strCon in [sample, condition]: if strCon: if strCon.find(" ") != -1: @@ -106,9 +106,9 @@ def check_samplesheet(file_in, file_out): "Line", line, ) - elif filename.endswith(".raw"): + elif filename.endswith(".raw"): sample_info = [sample, condition, filename, "raw"] - elif filename.lower().endswith(".mzml"): + elif filename.lower().endswith(".mzml"): sample_info = [sample, condition, filename, "mzml"] ## Create sample mapping dictionary = {sample: [[ single_end, fastq_1, fastq_2, strandedness ]]} diff --git a/bin/markdown_to_html.py b/bin/markdown_to_html.py index a26d1ff5..1187b272 100755 --- a/bin/markdown_to_html.py +++ b/bin/markdown_to_html.py @@ -27,33 +27,33 @@ def wrap_html(contents):

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Most of the plots are taken from the MultiQC report, which summarises results at the end of the pipeline. diff --git a/docs/usage.md b/docs/usage.md index 41f7fa67..f1549659 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -51,7 +51,7 @@ This version number will be logged in reports when you run the pipeline, so that Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. -Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Conda) - see below. +Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Shifter, Charliecloud, Conda) - see below. > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. @@ -71,8 +71,14 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof * `podman` * A generic configuration profile to be used with [Podman](https://podman.io/) * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) +* `shifter` + * A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) +* `charliecloud` + * A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `conda` - * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity or Podman. + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. * A generic configuration profile to be used with [Conda](https://conda.io/docs/) * Pulls most software from [Bioconda](https://bioconda.github.io/) * `test` @@ -103,6 +109,8 @@ process { } ``` +To find the exact name of a process you wish to modify the compute resources, check the live-status of a nextflow run displayed on your terminal or check the nextflow error for a line like so: `Error executing process > 'bwa'`. In this case the name to specify in the custom config file is `bwa`. + See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. diff --git a/environment.yml b/environment.yml index 3d2d0897..116c3755 100644 --- a/environment.yml +++ b/environment.yml @@ -1,6 +1,6 @@ # You can use this file to create a conda environment for this pipeline: # conda env create -f environment.yml -name: nf-core-mhcquant-1.6.0 +name: nf-core-mhcquant-1.6.1 channels: - conda-forge - bioconda diff --git a/lib/Headers.groovy b/lib/Headers.groovy new file mode 100644 index 00000000..15d1d388 --- /dev/null +++ b/lib/Headers.groovy @@ -0,0 +1,43 @@ +/* + * This file holds several functions used to render the nf-core ANSI header. + */ + +class Headers { + + private static Map log_colours(Boolean monochrome_logs) { + Map colorcodes = [:] + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['yellow_bold'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + colorcodes['red'] = monochrome_logs ? '' : "\033[1;91m" + return colorcodes + } + + static String dashed_line(monochrome_logs) { + Map colors = log_colours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" + } + + static String nf_core(workflow, monochrome_logs) { + Map colors = log_colours(monochrome_logs) + String.format( + """\n + ${dashed_line(monochrome_logs)} + ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} + ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} + ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} + ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} + ${colors.green}`._,._,\'${colors.reset} + ${colors.purple} ${workflow.manifest.name} v${workflow.manifest.version}${colors.reset} + ${dashed_line(monochrome_logs)} + """.stripIndent() + ) + } +} diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy new file mode 100644 index 00000000..54935ec8 --- /dev/null +++ b/lib/NfcoreSchema.groovy @@ -0,0 +1,571 @@ +/* + * This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. + */ + +import org.everit.json.schema.Schema +import org.everit.json.schema.loader.SchemaLoader +import org.everit.json.schema.ValidationException +import org.json.JSONObject +import org.json.JSONTokener +import org.json.JSONArray +import groovy.json.JsonSlurper +import groovy.json.JsonBuilder + +class NfcoreSchema { + + /* + * Function to loop over all parameters defined in schema and check + * whether the given paremeters adhere to the specificiations + */ + /* groovylint-disable-next-line UnusedPrivateMethodParameter */ + private static void validateParameters(params, jsonSchema, log) { + def has_error = false + //=====================================================================// + // Check for nextflow core params and unexpected params + def json = new File(jsonSchema).text + def Map schemaParams = (Map) new JsonSlurper().parseText(json).get('definitions') + def nf_params = [ + // Options for base `nextflow` command + 'bg', + 'c', + 'C', + 'config', + 'd', + 'D', + 'dockerize', + 'h', + 'log', + 'q', + 'quiet', + 'syslog', + 'v', + 'version', + + // Options for `nextflow run` command + 'ansi', + 'ansi-log', + 'bg', + 'bucket-dir', + 'c', + 'cache', + 'config', + 'dsl2', + 'dump-channels', + 'dump-hashes', + 'E', + 'entry', + 'latest', + 'lib', + 'main-script', + 'N', + 'name', + 'offline', + 'params-file', + 'pi', + 'plugins', + 'poll-interval', + 'pool-size', + 'profile', + 'ps', + 'qs', + 'queue-size', + 'r', + 'resume', + 'revision', + 'stdin', + 'stub', + 'stub-run', + 'test', + 'w', + 'with-charliecloud', + 'with-conda', + 'with-dag', + 'with-docker', + 'with-mpi', + 'with-notification', + 'with-podman', + 'with-report', + 'with-singularity', + 'with-timeline', + 'with-tower', + 'with-trace', + 'with-weblog', + 'without-docker', + 'without-podman', + 'work-dir' + ] + def unexpectedParams = [] + + // Collect expected parameters from the schema + def expectedParams = [] + for (group in schemaParams) { + for (p in group.value['properties']) { + expectedParams.push(p.key) + } + } + + for (specifiedParam in params.keySet()) { + // nextflow params + if (nf_params.contains(specifiedParam)) { + log.error "ERROR: You used a core Nextflow option with two hyphens: '--${specifiedParam}'. Please resubmit with '-${specifiedParam}'" + has_error = true + } + // unexpected params + def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { + unexpectedParams.push(specifiedParam) + } + } + + //=====================================================================// + // Validate parameters against the schema + InputStream inputStream = new File(jsonSchema).newInputStream() + JSONObject rawSchema = new JSONObject(new JSONTokener(inputStream)) + + // Remove anything that's in params.schema_ignore_params + rawSchema = removeIgnoredParams(rawSchema, params) + + Schema schema = SchemaLoader.load(rawSchema) + + // Clean the parameters + def cleanedParams = cleanParameters(params) + + // Convert to JSONObject + def jsonParams = new JsonBuilder(cleanedParams) + JSONObject paramsJSON = new JSONObject(jsonParams.toString()) + + // Validate + try { + schema.validate(paramsJSON) + } catch (ValidationException e) { + println '' + log.error 'ERROR: Validation of pipeline parameters failed!' + JSONObject exceptionJSON = e.toJSON() + printExceptions(exceptionJSON, paramsJSON, log) + println '' + has_error = true + } + + // Check for unexpected parameters + if (unexpectedParams.size() > 0) { + Map colors = log_colours(params.monochrome_logs) + println '' + def warn_msg = 'Found unexpected parameters:' + for (unexpectedParam in unexpectedParams) { + warn_msg = warn_msg + "\n* --${unexpectedParam}: ${params[unexpectedParam].toString()}" + } + log.warn warn_msg + log.info "- ${colors.dim}Ignore this warning: params.schema_ignore_params = \"${unexpectedParams.join(',')}\" ${colors.reset}" + println '' + } + + if (has_error) { + System.exit(1) + } + } + + // Loop over nested exceptions and print the causingException + private static void printExceptions(exJSON, paramsJSON, log) { + def causingExceptions = exJSON['causingExceptions'] + if (causingExceptions.length() == 0) { + def m = exJSON['message'] =~ /required key \[([^\]]+)\] not found/ + // Missing required param + if (m.matches()) { + log.error "* Missing required parameter: --${m[0][1]}" + } + // Other base-level error + else if (exJSON['pointerToViolation'] == '#') { + log.error "* ${exJSON['message']}" + } + // Error with specific param + else { + def param = exJSON['pointerToViolation'] - ~/^#\// + def param_val = paramsJSON[param].toString() + log.error "* --${param}: ${exJSON['message']} (${param_val})" + } + } + for (ex in causingExceptions) { + printExceptions(ex, paramsJSON, log) + } + } + + // Remove an element from a JSONArray + private static JSONArray removeElement(jsonArray, element){ + def list = [] + int len = jsonArray.length() + for (int i=0;i + if(rawSchema.keySet().contains('definitions')){ + rawSchema.definitions.each { definition -> + for (key in definition.keySet()){ + if (definition[key].get("properties").keySet().contains(ignore_param)){ + // Remove the param to ignore + definition[key].get("properties").remove(ignore_param) + // If the param was required, change this + if (definition[key].has("required")) { + def cleaned_required = removeElement(definition[key].required, ignore_param) + definition[key].put("required", cleaned_required) + } + } + } + } + } + if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').keySet().contains(ignore_param)) { + rawSchema.get("properties").remove(ignore_param) + } + if(rawSchema.keySet().contains('required') && rawSchema.required.contains(ignore_param)) { + def cleaned_required = removeElement(rawSchema.required, ignore_param) + rawSchema.put("required", cleaned_required) + } + } + return rawSchema + } + + private static Map cleanParameters(params) { + def new_params = params.getClass().newInstance(params) + for (p in params) { + // remove anything evaluating to false + if (!p['value']) { + new_params.remove(p.key) + } + // Cast MemoryUnit to String + if (p['value'].getClass() == nextflow.util.MemoryUnit) { + new_params.replace(p.key, p['value'].toString()) + } + // Cast Duration to String + if (p['value'].getClass() == nextflow.util.Duration) { + new_params.replace(p.key, p['value'].toString()) + } + // Cast LinkedHashMap to String + if (p['value'].getClass() == LinkedHashMap) { + new_params.replace(p.key, p['value'].toString()) + } + } + return new_params + } + + /* + * This method tries to read a JSON params file + */ + private static LinkedHashMap params_load(String json_schema) { + def params_map = new LinkedHashMap() + try { + params_map = params_read(json_schema) + } catch (Exception e) { + println "Could not read parameters settings from JSON. $e" + params_map = new LinkedHashMap() + } + return params_map + } + + private static Map log_colours(Boolean monochrome_logs) { + Map colorcodes = [:] + + // Reset / Meta + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['bold'] = monochrome_logs ? '' : "\033[1m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['underlined'] = monochrome_logs ? '' : "\033[4m" + colorcodes['blink'] = monochrome_logs ? '' : "\033[5m" + colorcodes['reverse'] = monochrome_logs ? '' : "\033[7m" + colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" + + // Regular Colors + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + + // Bold + colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" + colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" + colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" + colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" + colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" + colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" + colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" + colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" + + // Underline + colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" + colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" + colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" + colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" + colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" + colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" + colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" + colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" + + // High Intensity + colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" + colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" + colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" + colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" + colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" + colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" + colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" + colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" + + // Bold High Intensity + colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" + colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" + colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" + colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" + colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" + colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" + colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" + + return colorcodes + } + + static String dashed_line(monochrome_logs) { + Map colors = log_colours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" + } + + /* + Method to actually read in JSON file using Groovy. + Group (as Key), values are all parameters + - Parameter1 as Key, Description as Value + - Parameter2 as Key, Description as Value + .... + Group + - + */ + private static LinkedHashMap params_read(String json_schema) throws Exception { + def json = new File(json_schema).text + def Map schema_definitions = (Map) new JsonSlurper().parseText(json).get('definitions') + def Map schema_properties = (Map) new JsonSlurper().parseText(json).get('properties') + /* Tree looks like this in nf-core schema + * definitions <- this is what the first get('definitions') gets us + group 1 + title + description + properties + parameter 1 + type + description + parameter 2 + type + description + group 2 + title + description + properties + parameter 1 + type + description + * properties <- parameters can also be ungrouped, outside of definitions + parameter 1 + type + description + */ + + // Grouped params + def params_map = new LinkedHashMap() + schema_definitions.each { key, val -> + def Map group = schema_definitions."$key".properties // Gets the property object of the group + def title = schema_definitions."$key".title + def sub_params = new LinkedHashMap() + group.each { innerkey, value -> + sub_params.put(innerkey, value) + } + params_map.put(title, sub_params) + } + + // Ungrouped params + def ungrouped_params = new LinkedHashMap() + schema_properties.each { innerkey, value -> + ungrouped_params.put(innerkey, value) + } + params_map.put("Other parameters", ungrouped_params) + + return params_map + } + + /* + * Get maximum number of characters across all parameter names + */ + private static Integer params_max_chars(params_map) { + Integer max_chars = 0 + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (param.size() > max_chars) { + max_chars = param.size() + } + } + } + return max_chars + } + + /* + * Beautify parameters for --help + */ + private static String params_help(workflow, params, json_schema, command) { + Map colors = log_colours(params.monochrome_logs) + Integer num_hidden = 0 + String output = '' + output += 'Typical pipeline command:\n\n' + output += " ${colors.cyan}${command}${colors.reset}\n\n" + Map params_map = params_load(json_schema) + Integer max_chars = params_max_chars(params_map) + 1 + Integer desc_indent = max_chars + 14 + Integer dec_linewidth = 160 - desc_indent + for (group in params_map.keySet()) { + Integer num_params = 0 + String group_output = colors.underlined + colors.bold + group + colors.reset + '\n' + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (group_params.get(param).hidden && !params.show_hidden_params) { + num_hidden += 1 + continue; + } + def type = '[' + group_params.get(param).type + ']' + def description = group_params.get(param).description + def defaultValue = group_params.get(param).default ? " [default: " + group_params.get(param).default.toString() + "]" : '' + def description_default = description + colors.dim + defaultValue + colors.reset + // Wrap long description texts + // Loosely based on https://dzone.com/articles/groovy-plain-text-word-wrap + if (description_default.length() > dec_linewidth){ + List olines = [] + String oline = "" // " " * indent + description_default.split(" ").each() { wrd -> + if ((oline.size() + wrd.size()) <= dec_linewidth) { + oline += wrd + " " + } else { + olines += oline + oline = wrd + " " + } + } + olines += oline + description_default = olines.join("\n" + " " * desc_indent) + } + group_output += " --" + param.padRight(max_chars) + colors.dim + type.padRight(10) + colors.reset + description_default + '\n' + num_params += 1 + } + group_output += '\n' + if (num_params > 0){ + output += group_output + } + } + output += dashed_line(params.monochrome_logs) + if (num_hidden > 0){ + output += colors.dim + "\n Hiding $num_hidden params, use --show_hidden_params to show.\n" + colors.reset + output += dashed_line(params.monochrome_logs) + } + return output + } + + /* + * Groovy Map summarising parameters/workflow options used by the pipeline + */ + private static LinkedHashMap params_summary_map(workflow, params, json_schema) { + // Get a selection of core Nextflow workflow options + def Map workflow_summary = [:] + if (workflow.revision) { + workflow_summary['revision'] = workflow.revision + } + workflow_summary['runName'] = workflow.runName + if (workflow.containerEngine) { + workflow_summary['containerEngine'] = "$workflow.containerEngine" + } + if (workflow.container) { + workflow_summary['container'] = "$workflow.container" + } + workflow_summary['launchDir'] = workflow.launchDir + workflow_summary['workDir'] = workflow.workDir + workflow_summary['projectDir'] = workflow.projectDir + workflow_summary['userName'] = workflow.userName + workflow_summary['profile'] = workflow.profile + workflow_summary['configFiles'] = workflow.configFiles.join(', ') + + // Get pipeline parameters defined in JSON Schema + def Map params_summary = [:] + def blacklist = ['hostnames'] + def params_map = params_load(json_schema) + for (group in params_map.keySet()) { + def sub_params = new LinkedHashMap() + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (params.containsKey(param) && !blacklist.contains(param)) { + def params_value = params.get(param) + def schema_value = group_params.get(param).default + def param_type = group_params.get(param).type + if (schema_value == null) { + if (param_type == 'boolean') { + schema_value = false + } + if (param_type == 'string') { + schema_value = '' + } + if (param_type == 'integer') { + schema_value = 0 + } + } else { + if (param_type == 'string') { + if (schema_value.contains('$projectDir') || schema_value.contains('${projectDir}')) { + def sub_string = schema_value.replace('\$projectDir', '') + sub_string = sub_string.replace('\${projectDir}', '') + if (params_value.contains(sub_string)) { + schema_value = params_value + } + } + if (schema_value.contains('$params.outdir') || schema_value.contains('${params.outdir}')) { + def sub_string = schema_value.replace('\$params.outdir', '') + sub_string = sub_string.replace('\${params.outdir}', '') + if ("${params.outdir}${sub_string}" == params_value) { + schema_value = params_value + } + } + } + } + + if (params_value != schema_value) { + sub_params.put("$param", params_value) + } + } + } + params_summary.put(group, sub_params) + } + return [ 'Core Nextflow options' : workflow_summary ] << params_summary + } + + /* + * Beautify parameters for summary and return as string + */ + private static String params_summary_log(workflow, params, json_schema) { + String output = '' + def params_map = params_summary_map(workflow, params, json_schema) + def max_chars = params_max_chars(params_map) + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + if (group_params) { + output += group + '\n' + for (param in group_params.keySet()) { + output += " \u001B[1m" + param.padRight(max_chars) + ": \u001B[1m" + group_params.get(param) + '\n' + } + output += '\n' + } + } + output += "[Only displaying parameters that differ from pipeline default]\n" + output += dashed_line(params.monochrome_logs) + output += '\n\n' + dashed_line(params.monochrome_logs) + return output + } + +} diff --git a/lib/nfcore_external_java_deps.jar b/lib/nfcore_external_java_deps.jar new file mode 100644 index 0000000000000000000000000000000000000000..805c8bb5e4fd43a12a5891eea5a68788309629b0 GIT binary patch literal 2291171 zcma%i1CS<7mu}m(-Ea4_?dhK8v~AnAZQHhO+qP}n-E-&Lf8*Yb{bM(7MpZ;s){{|L znGpxiIY(9k6buar3JMCSNkdW|=)W{*ATS^)VMTsgF=-L{?{Od?P#{?eNT`1hApZ%I z{U0Zz{YCuW$x{5%Vj{u{igZ#U4^op8k`lCZbMO+hRMV3)4e|_&%)3YSbmCGpVp4NX 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zrv`Bs?E=@{J@T7HI?p*I7)ET}JCa#IIS;Vk|!N&Sf_UZJPiqDmY2l{k2gZX3X<{@vp4}HQMiF+gMxD9j<19xqoP~Vc7uUpR{^Y6yHN4x*e_Gdo4 zv2#s*@`|lWYYTS&u+TeMf9Bu!o5`2YZ8h!gyUKlh-{;(q*K6O;tQME8{&e{I+~4=w z%k`|p=1>1`{nobX_o3^#H|y8s&Hky)$gp{%(p$%AwYT%;O)bm4-R$eB=l#h%Gdgtk zH6ETeP+DhL;0|mAGBEtLvRlhi(yvnPJ$uh~#nQ{V-+edkwL5u#sqgx|YRkfzn9EF( z-+=Nj5Ipbz)^R&qlQ)`XM(4bt6o)?e6b;^ShqP`fj{yF8env1fC4Mf;y);m1vN1tprH@k zMg(&l+(FG92w0#D_63-8K@e2IL%@p;U@IF6N`NbsVC+%jfgv#(IKV&{dMO8%hDYhq v5TH^BeE7eWy&be*k)i3|{%@_EBpRC_u&TVu;ASPmS&&9gS3j3^P6 _Documentation of pipeline parameters is generated automatically from the pipeline schema and can no longer be found in markdown files._ - ## Introduction This document describes the output produced by the pipeline. Most of the plots are taken from the MultiQC report, which summarises results at the end of the pipeline. diff --git a/docs/usage.md b/docs/usage.md index 41f7fa67..f1549659 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -51,7 +51,7 @@ This version number will be logged in reports when you run the pipeline, so that Use this parameter to choose a configuration profile. Profiles can give configuration presets for different compute environments. -Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Conda) - see below. +Several generic profiles are bundled with the pipeline which instruct the pipeline to use software packaged using different methods (Docker, Singularity, Podman, Shifter, Charliecloud, Conda) - see below. > We highly recommend the use of Docker or Singularity containers for full pipeline reproducibility, however when this is not possible, Conda is also supported. @@ -71,8 +71,14 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof * `podman` * A generic configuration profile to be used with [Podman](https://podman.io/) * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) +* `shifter` + * A generic configuration profile to be used with [Shifter](https://nersc.gitlab.io/development/shifter/how-to-use/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) +* `charliecloud` + * A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) + * Pulls software from Docker Hub: [`nfcore/mhcquant`](https://hub.docker.com/r/nfcore/mhcquant/) * `conda` - * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity or Podman. + * Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter or Charliecloud. * A generic configuration profile to be used with [Conda](https://conda.io/docs/) * Pulls most software from [Bioconda](https://bioconda.github.io/) * `test` @@ -103,6 +109,8 @@ process { } ``` +To find the exact name of a process you wish to modify the compute resources, check the live-status of a nextflow run displayed on your terminal or check the nextflow error for a line like so: `Error executing process > 'bwa'`. In this case the name to specify in the custom config file is `bwa`. + See the main [Nextflow documentation](https://www.nextflow.io/docs/latest/config.html) for more information. If you are likely to be running `nf-core` pipelines regularly it may be a good idea to request that your custom config file is uploaded to the `nf-core/configs` git repository. Before you do this please can you test that the config file works with your pipeline of choice using the `-c` parameter (see definition above). You can then create a pull request to the `nf-core/configs` repository with the addition of your config file, associated documentation file (see examples in [`nf-core/configs/docs`](https://github.com/nf-core/configs/tree/master/docs)), and amending [`nfcore_custom.config`](https://github.com/nf-core/configs/blob/master/nfcore_custom.config) to include your custom profile. diff --git a/lib/Headers.groovy b/lib/Headers.groovy new file mode 100644 index 00000000..15d1d388 --- /dev/null +++ b/lib/Headers.groovy @@ -0,0 +1,43 @@ +/* + * This file holds several functions used to render the nf-core ANSI header. + */ + +class Headers { + + private static Map log_colours(Boolean monochrome_logs) { + Map colorcodes = [:] + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['yellow_bold'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + colorcodes['red'] = monochrome_logs ? '' : "\033[1;91m" + return colorcodes + } + + static String dashed_line(monochrome_logs) { + Map colors = log_colours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" + } + + static String nf_core(workflow, monochrome_logs) { + Map colors = log_colours(monochrome_logs) + String.format( + """\n + ${dashed_line(monochrome_logs)} + ${colors.green},--.${colors.black}/${colors.green},-.${colors.reset} + ${colors.blue} ___ __ __ __ ___ ${colors.green}/,-._.--~\'${colors.reset} + ${colors.blue} |\\ | |__ __ / ` / \\ |__) |__ ${colors.yellow}} {${colors.reset} + ${colors.blue} | \\| | \\__, \\__/ | \\ |___ ${colors.green}\\`-._,-`-,${colors.reset} + ${colors.green}`._,._,\'${colors.reset} + ${colors.purple} ${workflow.manifest.name} v${workflow.manifest.version}${colors.reset} + ${dashed_line(monochrome_logs)} + """.stripIndent() + ) + } +} diff --git a/lib/NfcoreSchema.groovy b/lib/NfcoreSchema.groovy new file mode 100644 index 00000000..78e8c65d --- /dev/null +++ b/lib/NfcoreSchema.groovy @@ -0,0 +1,571 @@ +/* + * This file holds several functions used to perform JSON parameter validation, help and summary rendering for the nf-core pipeline template. + */ + +import org.everit.json.schema.Schema +import org.everit.json.schema.loader.SchemaLoader +import org.everit.json.schema.ValidationException +import org.json.JSONObject +import org.json.JSONTokener +import org.json.JSONArray +import groovy.json.JsonSlurper +import groovy.json.JsonBuilder + +class NfcoreSchema { + + /* + * Function to loop over all parameters defined in schema and check + * whether the given paremeters adhere to the specificiations + */ + /* groovylint-disable-next-line UnusedPrivateMethodParameter */ + private static void validateParameters(params, jsonSchema, log) { + def has_error = false + //=====================================================================// + // Check for nextflow core params and unexpected params + def json = new File(jsonSchema).text + def Map schemaParams = (Map) new JsonSlurper().parseText(json).get('definitions') + def nf_params = [ + // Options for base `nextflow` command + 'bg', + 'c', + 'C', + 'config', + 'd', + 'D', + 'dockerize', + 'h', + 'log', + 'q', + 'quiet', + 'syslog', + 'v', + 'version', + + // Options for `nextflow run` command + 'ansi', + 'ansi-log', + 'bg', + 'bucket-dir', + 'c', + 'cache', + 'config', + 'dsl2', + 'dump-channels', + 'dump-hashes', + 'E', + 'entry', + 'latest', + 'lib', + 'main-script', + 'N', + 'name', + 'offline', + 'params-file', + 'pi', + 'plugins', + 'poll-interval', + 'pool-size', + 'profile', + 'ps', + 'qs', + 'queue-size', + 'r', + 'resume', + 'revision', + 'stdin', + 'stub', + 'stub-run', + 'test', + 'w', + 'with-charliecloud', + 'with-conda', + 'with-dag', + 'with-docker', + 'with-mpi', + 'with-notification', + 'with-podman', + 'with-report', + 'with-singularity', + 'with-timeline', + 'with-tower', + 'with-trace', + 'with-weblog', + 'without-docker', + 'without-podman', + 'work-dir' + ] + def unexpectedParams = [] + + // Collect expected parameters from the schema + def expectedParams = [] + for (group in schemaParams) { + for (p in group.value['properties']) { + expectedParams.push(p.key) + } + } + + for (specifiedParam in params.keySet()) { + // nextflow params + if (nf_params.contains(specifiedParam)) { + log.error "ERROR: You used a core Nextflow option with two hyphens: '--${specifiedParam}'. Please resubmit with '-${specifiedParam}'" + has_error = true + } + // unexpected params + def params_ignore = params.schema_ignore_params.split(',') + 'schema_ignore_params' + if (!expectedParams.contains(specifiedParam) && !params_ignore.contains(specifiedParam)) { + unexpectedParams.push(specifiedParam) + } + } + + //=====================================================================// + // Validate parameters against the schema + InputStream inputStream = new File(jsonSchema).newInputStream() + JSONObject rawSchema = new JSONObject(new JSONTokener(inputStream)) + + // Remove anything that's in params.schema_ignore_params + rawSchema = removeIgnoredParams(rawSchema, params) + + Schema schema = SchemaLoader.load(rawSchema) + + // Clean the parameters + def cleanedParams = cleanParameters(params) + + // Convert to JSONObject + def jsonParams = new JsonBuilder(cleanedParams) + JSONObject paramsJSON = new JSONObject(jsonParams.toString()) + + // Validate + try { + schema.validate(paramsJSON) + } catch (ValidationException e) { + println '' + log.error 'ERROR: Validation of pipeline parameters failed!' + JSONObject exceptionJSON = e.toJSON() + printExceptions(exceptionJSON, paramsJSON, log) + println '' + has_error = true + } + + // Check for unexpected parameters + if (unexpectedParams.size() > 0) { + Map colors = log_colours(params.monochrome_logs) + println '' + def warn_msg = 'Found unexpected parameters:' + for (unexpectedParam in unexpectedParams) { + warn_msg = warn_msg + "\n* --${unexpectedParam}: ${params[unexpectedParam].toString()}" + } + log.warn warn_msg + log.info "- ${colors.dim}Ignore this warning: params.schema_ignore_params = \"${unexpectedParams.join(',')}\" ${colors.reset}" + println '' + } + + if (has_error) { + System.exit(1) + } + } + + // Loop over nested exceptions and print the causingException + private static void printExceptions(exJSON, paramsJSON, log) { + def causingExceptions = exJSON['causingExceptions'] + if (causingExceptions.length() == 0) { + def m = exJSON['message'] =~ /required key \[([^\]]+)\] not found/ + // Missing required param + if (m.matches()) { + log.error "* Missing required parameter: --${m[0][1]}" + } + // Other base-level error + else if (exJSON['pointerToViolation'] == '#') { + log.error "* ${exJSON['message']}" + } + // Error with specific param + else { + def param = exJSON['pointerToViolation'] - ~/^#\// + def param_val = paramsJSON[param].toString() + log.error "* --${param}: ${exJSON['message']} (${param_val})" + } + } + for (ex in causingExceptions) { + printExceptions(ex, paramsJSON, log) + } + } + + // Remove an element from a JSONArray + private static JSONArray removeElement(jsonArray, element){ + def list = [] + int len = jsonArray.length() + for (int i=0;i + if(rawSchema.keySet().contains('definitions')){ + rawSchema.definitions.each { definition -> + for (key in definition.keySet()){ + if (definition[key].get("properties").keySet().contains(ignore_param)){ + // Remove the param to ignore + definition[key].get("properties").remove(ignore_param) + // If the param was required, change this + if (definition[key].has("required")) { + def cleaned_required = removeElement(definition[key].required, ignore_param) + definition[key].put("required", cleaned_required) + } + } + } + } + } + if(rawSchema.keySet().contains('properties') && rawSchema.get('properties').containsKey(ignore_param)) { + rawSchema.get("properties").remove(ignore_param) + } + if(rawSchema.keySet().contains('required') && rawSchema.required.contains(ignore_param)) { + def cleaned_required = removeElement(rawSchema.required, ignore_param) + rawSchema.put("required", cleaned_required) + } + } + return rawSchema + } + + private static Map cleanParameters(params) { + def new_params = params.getClass().newInstance(params) + for (p in params) { + // remove anything evaluating to false + if (!p['value']) { + new_params.remove(p.key) + } + // Cast MemoryUnit to String + if (p['value'].getClass() == nextflow.util.MemoryUnit) { + new_params.replace(p.key, p['value'].toString()) + } + // Cast Duration to String + if (p['value'].getClass() == nextflow.util.Duration) { + new_params.replace(p.key, p['value'].toString()) + } + // Cast LinkedHashMap to String + if (p['value'].getClass() == LinkedHashMap) { + new_params.replace(p.key, p['value'].toString()) + } + } + return new_params + } + + /* + * This method tries to read a JSON params file + */ + private static LinkedHashMap params_load(String json_schema) { + def params_map = new LinkedHashMap() + try { + params_map = params_read(json_schema) + } catch (Exception e) { + println "Could not read parameters settings from JSON. $e" + params_map = new LinkedHashMap() + } + return params_map + } + + private static Map log_colours(Boolean monochrome_logs) { + Map colorcodes = [:] + + // Reset / Meta + colorcodes['reset'] = monochrome_logs ? '' : "\033[0m" + colorcodes['bold'] = monochrome_logs ? '' : "\033[1m" + colorcodes['dim'] = monochrome_logs ? '' : "\033[2m" + colorcodes['underlined'] = monochrome_logs ? '' : "\033[4m" + colorcodes['blink'] = monochrome_logs ? '' : "\033[5m" + colorcodes['reverse'] = monochrome_logs ? '' : "\033[7m" + colorcodes['hidden'] = monochrome_logs ? '' : "\033[8m" + + // Regular Colors + colorcodes['black'] = monochrome_logs ? '' : "\033[0;30m" + colorcodes['red'] = monochrome_logs ? '' : "\033[0;31m" + colorcodes['green'] = monochrome_logs ? '' : "\033[0;32m" + colorcodes['yellow'] = monochrome_logs ? '' : "\033[0;33m" + colorcodes['blue'] = monochrome_logs ? '' : "\033[0;34m" + colorcodes['purple'] = monochrome_logs ? '' : "\033[0;35m" + colorcodes['cyan'] = monochrome_logs ? '' : "\033[0;36m" + colorcodes['white'] = monochrome_logs ? '' : "\033[0;37m" + + // Bold + colorcodes['bblack'] = monochrome_logs ? '' : "\033[1;30m" + colorcodes['bred'] = monochrome_logs ? '' : "\033[1;31m" + colorcodes['bgreen'] = monochrome_logs ? '' : "\033[1;32m" + colorcodes['byellow'] = monochrome_logs ? '' : "\033[1;33m" + colorcodes['bblue'] = monochrome_logs ? '' : "\033[1;34m" + colorcodes['bpurple'] = monochrome_logs ? '' : "\033[1;35m" + colorcodes['bcyan'] = monochrome_logs ? '' : "\033[1;36m" + colorcodes['bwhite'] = monochrome_logs ? '' : "\033[1;37m" + + // Underline + colorcodes['ublack'] = monochrome_logs ? '' : "\033[4;30m" + colorcodes['ured'] = monochrome_logs ? '' : "\033[4;31m" + colorcodes['ugreen'] = monochrome_logs ? '' : "\033[4;32m" + colorcodes['uyellow'] = monochrome_logs ? '' : "\033[4;33m" + colorcodes['ublue'] = monochrome_logs ? '' : "\033[4;34m" + colorcodes['upurple'] = monochrome_logs ? '' : "\033[4;35m" + colorcodes['ucyan'] = monochrome_logs ? '' : "\033[4;36m" + colorcodes['uwhite'] = monochrome_logs ? '' : "\033[4;37m" + + // High Intensity + colorcodes['iblack'] = monochrome_logs ? '' : "\033[0;90m" + colorcodes['ired'] = monochrome_logs ? '' : "\033[0;91m" + colorcodes['igreen'] = monochrome_logs ? '' : "\033[0;92m" + colorcodes['iyellow'] = monochrome_logs ? '' : "\033[0;93m" + colorcodes['iblue'] = monochrome_logs ? '' : "\033[0;94m" + colorcodes['ipurple'] = monochrome_logs ? '' : "\033[0;95m" + colorcodes['icyan'] = monochrome_logs ? '' : "\033[0;96m" + colorcodes['iwhite'] = monochrome_logs ? '' : "\033[0;97m" + + // Bold High Intensity + colorcodes['biblack'] = monochrome_logs ? '' : "\033[1;90m" + colorcodes['bired'] = monochrome_logs ? '' : "\033[1;91m" + colorcodes['bigreen'] = monochrome_logs ? '' : "\033[1;92m" + colorcodes['biyellow'] = monochrome_logs ? '' : "\033[1;93m" + colorcodes['biblue'] = monochrome_logs ? '' : "\033[1;94m" + colorcodes['bipurple'] = monochrome_logs ? '' : "\033[1;95m" + colorcodes['bicyan'] = monochrome_logs ? '' : "\033[1;96m" + colorcodes['biwhite'] = monochrome_logs ? '' : "\033[1;97m" + + return colorcodes + } + + static String dashed_line(monochrome_logs) { + Map colors = log_colours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" + } + + /* + Method to actually read in JSON file using Groovy. + Group (as Key), values are all parameters + - Parameter1 as Key, Description as Value + - Parameter2 as Key, Description as Value + .... + Group + - + */ + private static LinkedHashMap params_read(String json_schema) throws Exception { + def json = new File(json_schema).text + def Map schema_definitions = (Map) new JsonSlurper().parseText(json).get('definitions') + def Map schema_properties = (Map) new JsonSlurper().parseText(json).get('properties') + /* Tree looks like this in nf-core schema + * definitions <- this is what the first get('definitions') gets us + group 1 + title + description + properties + parameter 1 + type + description + parameter 2 + type + description + group 2 + title + description + properties + parameter 1 + type + description + * properties <- parameters can also be ungrouped, outside of definitions + parameter 1 + type + description + */ + + // Grouped params + def params_map = new LinkedHashMap() + schema_definitions.each { key, val -> + def Map group = schema_definitions."$key".properties // Gets the property object of the group + def title = schema_definitions."$key".title + def sub_params = new LinkedHashMap() + group.each { innerkey, value -> + sub_params.put(innerkey, value) + } + params_map.put(title, sub_params) + } + + // Ungrouped params + def ungrouped_params = new LinkedHashMap() + schema_properties.each { innerkey, value -> + ungrouped_params.put(innerkey, value) + } + params_map.put("Other parameters", ungrouped_params) + + return params_map + } + + /* + * Get maximum number of characters across all parameter names + */ + private static Integer params_max_chars(params_map) { + Integer max_chars = 0 + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (param.size() > max_chars) { + max_chars = param.size() + } + } + } + return max_chars + } + + /* + * Beautify parameters for --help + */ + private static String params_help(workflow, params, json_schema, command) { + Map colors = log_colours(params.monochrome_logs) + Integer num_hidden = 0 + String output = '' + output += 'Typical pipeline command:\n\n' + output += " ${colors.cyan}${command}${colors.reset}\n\n" + Map params_map = params_load(json_schema) + Integer max_chars = params_max_chars(params_map) + 1 + Integer desc_indent = max_chars + 14 + Integer dec_linewidth = 160 - desc_indent + for (group in params_map.keySet()) { + Integer num_params = 0 + String group_output = colors.underlined + colors.bold + group + colors.reset + '\n' + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (group_params.get(param).hidden && !params.show_hidden_params) { + num_hidden += 1 + continue; + } + def type = '[' + group_params.get(param).type + ']' + def description = group_params.get(param).description + def defaultValue = group_params.get(param).default ? " [default: " + group_params.get(param).default.toString() + "]" : '' + def description_default = description + colors.dim + defaultValue + colors.reset + // Wrap long description texts + // Loosely based on https://dzone.com/articles/groovy-plain-text-word-wrap + if (description_default.length() > dec_linewidth){ + List olines = [] + String oline = "" // " " * indent + description_default.split(" ").each() { wrd -> + if ((oline.size() + wrd.size()) <= dec_linewidth) { + oline += wrd + " " + } else { + olines += oline + oline = wrd + " " + } + } + olines += oline + description_default = olines.join("\n" + " " * desc_indent) + } + group_output += " --" + param.padRight(max_chars) + colors.dim + type.padRight(10) + colors.reset + description_default + '\n' + num_params += 1 + } + group_output += '\n' + if (num_params > 0){ + output += group_output + } + } + output += dashed_line(params.monochrome_logs) + if (num_hidden > 0){ + output += colors.dim + "\n Hiding $num_hidden params, use --show_hidden_params to show.\n" + colors.reset + output += dashed_line(params.monochrome_logs) + } + return output + } + + /* + * Groovy Map summarising parameters/workflow options used by the pipeline + */ + private static LinkedHashMap params_summary_map(workflow, params, json_schema) { + // Get a selection of core Nextflow workflow options + def Map workflow_summary = [:] + if (workflow.revision) { + workflow_summary['revision'] = workflow.revision + } + workflow_summary['runName'] = workflow.runName + if (workflow.containerEngine) { + workflow_summary['containerEngine'] = "$workflow.containerEngine" + } + if (workflow.container) { + workflow_summary['container'] = "$workflow.container" + } + workflow_summary['launchDir'] = workflow.launchDir + workflow_summary['workDir'] = workflow.workDir + workflow_summary['projectDir'] = workflow.projectDir + workflow_summary['userName'] = workflow.userName + workflow_summary['profile'] = workflow.profile + workflow_summary['configFiles'] = workflow.configFiles.join(', ') + + // Get pipeline parameters defined in JSON Schema + def Map params_summary = [:] + def blacklist = ['hostnames'] + def params_map = params_load(json_schema) + for (group in params_map.keySet()) { + def sub_params = new LinkedHashMap() + def group_params = params_map.get(group) // This gets the parameters of that particular group + for (param in group_params.keySet()) { + if (params.containsKey(param) && !blacklist.contains(param)) { + def params_value = params.get(param) + def schema_value = group_params.get(param).default + def param_type = group_params.get(param).type + if (schema_value == null) { + if (param_type == 'boolean') { + schema_value = false + } + if (param_type == 'string') { + schema_value = '' + } + if (param_type == 'integer') { + schema_value = 0 + } + } else { + if (param_type == 'string') { + if (schema_value.contains('$projectDir') || schema_value.contains('${projectDir}')) { + def sub_string = schema_value.replace('\$projectDir', '') + sub_string = sub_string.replace('\${projectDir}', '') + if (params_value.contains(sub_string)) { + schema_value = params_value + } + } + if (schema_value.contains('$params.outdir') || schema_value.contains('${params.outdir}')) { + def sub_string = schema_value.replace('\$params.outdir', '') + sub_string = sub_string.replace('\${params.outdir}', '') + if ("${params.outdir}${sub_string}" == params_value) { + schema_value = params_value + } + } + } + } + + if (params_value != schema_value) { + sub_params.put("$param", params_value) + } + } + } + params_summary.put(group, sub_params) + } + return [ 'Core Nextflow options' : workflow_summary ] << params_summary + } + + /* + * Beautify parameters for summary and return as string + */ + private static String params_summary_log(workflow, params, json_schema) { + String output = '' + def params_map = params_summary_map(workflow, params, json_schema) + def max_chars = params_max_chars(params_map) + for (group in params_map.keySet()) { + def group_params = params_map.get(group) // This gets the parameters of that particular group + if (group_params) { + output += group + '\n' + for (param in group_params.keySet()) { + output += " \u001B[1m" + param.padRight(max_chars) + ": \u001B[1m" + group_params.get(param) + '\n' + } + output += '\n' + } + } + output += "[Only displaying parameters that differ from pipeline default]\n" + output += dashed_line(params.monochrome_logs) + output += '\n\n' + dashed_line(params.monochrome_logs) + return output + } + +} diff --git a/lib/nfcore_external_java_deps.jar b/lib/nfcore_external_java_deps.jar new file mode 100644 index 0000000000000000000000000000000000000000..805c8bb5e4fd43a12a5891eea5a68788309629b0 GIT binary patch literal 2291171 zcma%i1CS<7mu}m(-Ea4_?dhK8v~AnAZQHhO+qP}n-E-&Lf8*Yb{bM(7MpZ;s){{|L znGpxiIY(9k6buar3JMCSNkdW|=)W{*ATS^)VMTsgF=-L{?{Od?P#{?eNT`1hApZ%I z{U0Zz{YCuW$x{5%Vj{u{igZ#U4^op8k`lCZbMO+hRMV3)4e|_&%)3YSbmCGpVp4NX 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