From 90d8ccf13f418ffac9a1cf6997c12a084baef022 Mon Sep 17 00:00:00 2001 From: Steffen Lemke Date: Wed, 6 Sep 2023 14:07:07 +0200 Subject: [PATCH 001/117] Fixed a/c/x/z ion parameter --- modules/local/pyopenms_ionannotator.nf | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index 8fdb9f83..ef01de0a 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -21,10 +21,10 @@ process PYOPENMS_IONANNOTATOR { def prefix = task.ext.prefix ?: "${mzml.baseName}" def args = task.ext.args ?: '' - def xions = params.use_x_ions ? "-use_x_ions" : "" - def zions = params.use_z_ions ? "-use_z_ions" : "" - def aions = params.use_a_ions ? "-use_a_ions" : "" - def cions = params.use_c_ions ? "-use_c_ions" : "" + def xions = params.use_x_ions ? "--use_x_ions" : "" + def zions = params.use_z_ions ? "--use_z_ions" : "" + def aions = params.use_a_ions ? "--use_a_ions" : "" + def cions = params.use_c_ions ? "--use_c_ions" : "" """ get_ion_annotations.py \\ From ca415cbaf3a72005b89b278760e7331bf0a5e214 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sun, 12 Nov 2023 12:14:54 +0000 Subject: [PATCH 002/117] wip ms2rescore --- bin/ms2rescore_cli.py | 95 +++++++++++++++++++++++++++++++++++++ modules/local/ms2rescore.nf | 58 ++++++++++++++++++++++ nextflow.config | 4 ++ workflows/mhcquant.nf | 10 ++++ 4 files changed, 167 insertions(+) create mode 100644 bin/ms2rescore_cli.py create mode 100644 modules/local/ms2rescore.nf diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py new file mode 100644 index 00000000..a5e1951e --- /dev/null +++ b/bin/ms2rescore_cli.py @@ -0,0 +1,95 @@ +#!/usr/bin/env python +# Written by Jonas Scheid under the MIT license + +import sys +import click +import importlib.resources +import json +import logging + +from ms2rescore import rescore, package_data +from psm_utils.io.idxml import IdXMLReader, IdXMLWriter + +logging.basicConfig(level=logging.INFO, format='%(asctime)s %(levelname)s %(message)s') + +def parse_cli_arguments_to_config(**kwargs): + """Update default MS²Rescore config with CLI arguments""" + config = json.load(importlib.resources.open_text(package_data, "config_default.json")) + + for key, value in kwargs.items(): + + # Skip these arguments since they need to set in a nested dict of feature_generators + if key in ['ms2pip_model', 'ms2_tolerance']: + continue + + elif key == 'feature_generators': + feature_generators = value.split(',') + # Reset feature generator dict since there might be default generators we don't want + config["ms2rescore"]["feature_generators"] = {} + if 'basic' in feature_generators: + config["ms2rescore"]["feature_generators"]["basic"] = {} + if 'ms2pip' in feature_generators: + config["ms2rescore"]["feature_generators"]["ms2pip"] = {'model': kwargs['ms2pip_model'], 'ms2_tolerance': kwargs['ms2_tolerance']} + if 'deeplc' in feature_generators: + config["ms2rescore"]["feature_generators"]["deeplc"] = {'deeplc_retrain': False} + if 'maxquant' in feature_generators: + config["ms2rescore"]["feature_generators"]["maxquant"] = {} + if 'ionmob' in feature_generators: + config["ms2rescore"]["feature_generators"]["ionmob"] = {} + + elif key == 'rescoring_engine': + # Reset rescoring engine dict we want to allow only computing features + config["ms2rescore"]["rescoring_engine"] = {} + if value == 'mokapot': + config["ms2rescore"]["rescoring_engine"]["mokapot"] = {"write_weights": True, + "write_txt": False, + "write_flashlfq": False, + "rng": kwargs['rng'], + "max_workers": kwargs['processes']} + if value == 'percolator': + config["ms2rescore"]["rescoring_engine"]["percolator"] = {} + + else: + config["ms2rescore"][key] = value + + return config + + +def rescore_idxml(input_file, output_file, config): + """Rescore PSMs in an idXML file and keep other information unchanged.""" + # Read PSMs + reader = IdXMLReader(input_file) + psm_list = reader.read_file() + + # Rescore + rescore(config, psm_list) + + # Write + writer = IdXMLWriter(output_file, reader.protein_ids, reader.peptide_ids) + writer.write_file(psm_list) + + +@click.command() +@click.option("-p", "--psm_file", help="Path to PSM file (PIN, mzIdentML, MaxQuant msms, X!Tandem XML, idXML)", required=True) +@click.option("-s", "--spectrum_path", help="Path to MGF/mzML spectrum file or directory with spectrum files (default: derived from identification file)", required=True) +@click.option("-o", "--output_path", help="Path and stem for output file names (default: derive from identification file)") +@click.option("-l", "--log_level", help="Logging level (default: `info`)", default="info") +@click.option("-n", "--processes", help="Number of parallel processes available to MS²Rescore", type=int, default=1) +@click.option("-f", "--fasta_file", help="Path to FASTA file") +@click.option("-fg", "--feature_generators", help="Comma-separated list of feature generators to use (default: `basic,ms2pip,deeplc`). See ms2rescore doc for further information", default="basic,ms2pip,deeplc") +@click.option("-am", "--ms2pip_model", help="MS²PIP model (default: `Immuno-HCD`)", default="Immuno-HCD") +@click.option("-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=int, default=0.02) +@click.option("-re", "--rescoring_engine", help="Either mokapot or percolator (default: `mokapot`)", default="mokapot") +@click.option("-rng", "--rng", help="Seed for mokapot's random number generator (default: `4711`)", type=int, default=4711) +@click.option("-d", "--id_decoy_pattern", help="Regex decoy pattern (default: `DECOY_`)", default='^DECOY_') +@click.option("-lsb", "--lower_score_is_better", help="Interpretation of primary search engine score (default: True)", default=True) + + +def main(**kwargs): + config = parse_cli_arguments_to_config(**kwargs) + logging.info("MS²Rescore config:") + logging.info(config) + rescore_idxml(kwargs['psm_file'], kwargs['output_path'], config) + +if __name__ == "__main__": + sys.exit(main()) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf new file mode 100644 index 00000000..e1373621 --- /dev/null +++ b/modules/local/ms2rescore.nf @@ -0,0 +1,58 @@ +process MS2RESCORE { + tag "$meta.id" + label 'process_high' + + conda "bioconda::ms2rescore=3.0.0b1" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.0b1--pyhdfd78af_1': + 'biocontainers/ms2rescore:3.0.0b1--pyhdfd78af_1' }" + + input: + tuple val(meta), path(idxml), path(mzml), path(fasta) + + output: + tuple val(meta), path("*ms2rescore.idXML"), emit: rescored_idxml + path "versions.yml" , emit: versions + // TODO add parsing of the html report + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}_ms2rescore" + def ms2pip_model = params.ms2pip_model_name ? "--ms2pip_model ${params.ms2pip_model_name}" : '' + def ms2_tolerance = 2 * float(params.fragment_mass_tolerance) + def rescoring_engine = params.rescoring_engine ? "--rescoring_engine ${params.rescoring_engine}" + + """ + ms2rescore.py \\ + --psm_file $idxml \\ + --spectrum_path $mzml \\ + --output_path ${prefix}.idXML \\ + --processes $task.cpus \\ + --feature_generators basic,ms2pip,deeplc \\ + $ms2pip_model \\ + $ms2_tolerance \\ + $rescoring_engine \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + MS²Rescore: \$(echo \$(ms2rescore --version 2>&1) | grep -oP 'MS²Rescore \(v\K[^\)]+' )) + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}_ms2rescore" + + """ + touch ${prefix}.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + MS²Rescore: \$(echo \$(ms2rescore --version 2>&1) | grep -oP 'MS²Rescore \(v\K[^\)]+' )) + END_VERSIONS + """ +} diff --git a/nextflow.config b/nextflow.config index 7bcca384..332f170b 100644 --- a/nextflow.config +++ b/nextflow.config @@ -81,6 +81,10 @@ params { use_ms2pip = false ms2pip_model_name = 'Immuno-HCD' + // MS2Rescore settings + use_ms2rescore = false + rescoring_engine = 'mokapot' + // MultiQC options skip_multiqc = false multiqc_config = null diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 787caa60..ad2d199d 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -74,6 +74,7 @@ include { OPENMS_COMETADAPTER } from include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' include { DEEPLC } from '../modules/local/deeplc' include { MS2PIP } from '../modules/local/ms2pip' +include { MS2RESCORE } from '../modules/local/ms2rescore' include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' @@ -250,6 +251,15 @@ workflow MHCQUANT { OPENMS_IDMERGER(ch_runs_to_merge) ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions.ifEmpty(null)) + // Run MS2Rescore + if params.use_ms2rescore { + MS2RESCORE(OPENMS_IDMERGER.out.idxml) + ch_versions = ch_versions.mix(MS2RESCORE.out.versions.ifEmpty(null)) + ch_rescored_runs = MS2RESCORE.out.rescored_idxml + } else { + ch_rescored_runs = OPENMS_IDMERGER.out.rescored_idxml + } + // Extract PSM features for Percolator OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions.ifEmpty(null)) From 2420fa6b2dfe010b0e52dc27ae643a5ed3a9e239 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 29 Nov 2023 11:10:21 +0000 Subject: [PATCH 003/117] Add ms2rescore module, remove ms2pip and deeplc modules --- .github/workflows/ci.yml | 2 +- bin/ms2rescore_cli.py | 7 +- conf/modules.config | 78 +++++++++++-------- ...test_deeplc.config => test_mokapot.config} | 15 ++-- ...t_ms2pip.config => test_percolator.config} | 9 +-- modules/local/ms2rescore.nf | 22 ++---- modules/local/openms_idfilter.nf | 1 + modules/local/openms_idscoreswitcher.nf | 4 +- modules/local/openms_psmfeatureextractor.nf | 23 +----- nextflow.config | 17 +--- nextflow_schema.json | 62 +++++---------- subworkflows/local/quant.nf | 3 +- workflows/mhcquant.nf | 67 ++++++++-------- 13 files changed, 132 insertions(+), 178 deletions(-) mode change 100644 => 100755 bin/ms2rescore_cli.py rename conf/{test_deeplc.config => test_mokapot.config} (69%) rename conf/{test_ms2pip.config => test_percolator.config} (77%) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index f8ad5eb4..5e15820b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -55,7 +55,7 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ["test_deeplc", "test_ms2pip", "test_ionannotator", "test_full"] + tests: ["test_mokapot", "test_percolator", "test_ionannotator", "test_full"] steps: - name: Check out pipeline code uses: actions/checkout@v2 diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py old mode 100644 new mode 100755 index a5e1951e..12ce6b8c --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -47,7 +47,8 @@ def parse_cli_arguments_to_config(**kwargs): "rng": kwargs['rng'], "max_workers": kwargs['processes']} if value == 'percolator': - config["ms2rescore"]["rescoring_engine"]["percolator"] = {} + logging.info("Percolator rescoring engine has been specified. Use the idXML containing rescoring features and run Percolator in a separate step.") + continue else: config["ms2rescore"][key] = value @@ -76,9 +77,9 @@ def rescore_idxml(input_file, output_file, config): @click.option("-l", "--log_level", help="Logging level (default: `info`)", default="info") @click.option("-n", "--processes", help="Number of parallel processes available to MS²Rescore", type=int, default=1) @click.option("-f", "--fasta_file", help="Path to FASTA file") -@click.option("-fg", "--feature_generators", help="Comma-separated list of feature generators to use (default: `basic,ms2pip,deeplc`). See ms2rescore doc for further information", default="basic,ms2pip,deeplc") +@click.option("-fg", "--feature_generators", help="Comma-separated list of feature generators to use (default: `ms2pip,deeplc`). See ms2rescore doc for further information", default="") @click.option("-am", "--ms2pip_model", help="MS²PIP model (default: `Immuno-HCD`)", default="Immuno-HCD") -@click.option("-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=int, default=0.02) +@click.option("-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02) @click.option("-re", "--rescoring_engine", help="Either mokapot or percolator (default: `mokapot`)", default="mokapot") @click.option("-rng", "--rng", help="Seed for mokapot's random number generator (default: `4711`)", type=int, default=4711) @click.option("-d", "--id_decoy_pattern", help="Regex decoy pattern (default: `DECOY_`)", default='^DECOY_') diff --git a/conf/modules.config b/conf/modules.config index 62f0f4e1..7a33093b 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -156,6 +156,23 @@ process { ] } + withName: 'MS2RESCORE' { + ext.args = [ + "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", + "--ms2pip_model ${params.ms2pip_model}", + "--rescoring_engine ${params.rescoring_engine}", + params.feature_generators.trim() ? "--feature_generators ${params.feature_generators}" : '' + ].join(' ').trim() + publishDir = [ + [path: "${params.outdir}/intermediate_results/ms2rescore", + mode: params.publish_dir_mode, + pattern: '*.idXML'], + [path: "${params.outdir}/multiqc/ms2rescore", + mode: params.publish_dir_mode, + pattern: '*.html'] + ] + } + withName: 'OPENMS_PERCOLATORADAPTER' { ext.args = [ "-seed 4711", @@ -199,14 +216,6 @@ process { ] } - withName: 'OPENMS_IDSCORESWITCHER' { - publishDir = [ - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] - } - withName: 'PYOPENMS_IDFILTER' { publishDir = [ mode: params.publish_dir_mode, @@ -255,6 +264,23 @@ process { } +process { + if (!params.skip_quantification) { + withName: 'NFCORE_MHCQUANT:MHCQUANT:QUANT:OPENMS_IDSCORESWITCHER' { + ext.args = [ + "-new_score COMET:xcorr", + "-new_score_orientation higher_better", + "-old_score q-value" + ].join(' ').trim() + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] + } + } +} + // Refine on predicted subset process { @@ -469,30 +495,20 @@ process { } } - process { - if (params.use_deeplc) { - withName: 'DEEPLC' { - publishDir = [ - path: {"${params.outdir}/DeepLC"}, - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] + if (params.rescoring_engine == 'mokapot') { + withName: 'NFCORE_MHCQUANT:MHCQUANT:OPENMS_IDSCORESWITCHER' { + ext.prefix = {"${meta.id}"} + ext.args = [ + "-new_score q-value", + "-new_score_orientation lower_better", + "-old_score expect" + ].join(' ').trim() + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] } } } - - -process { - if (params.use_ms2pip) { - withName: 'MS2PIP' { - publishDir = [ - path: {"${params.outdir}/MS2PIP"}, - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] - } - } -} diff --git a/conf/test_deeplc.config b/conf/test_mokapot.config similarity index 69% rename from conf/test_deeplc.config rename to conf/test_mokapot.config index dff885b5..3dd49220 100644 --- a/conf/test_deeplc.config +++ b/conf/test_mokapot.config @@ -1,18 +1,18 @@ /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for running minimal tests with DeepLC + Nextflow config file for running minimal tests with MS²Rescore and Mokapot ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/mhcquant -profile test_deeplc, --outdir + nextflow run nf-core/mhcquant -profile test_mokapot, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'Test DeepLC profile' - config_profile_description = 'Minimal test dataset to check pipeline function with DeepLC' + config_profile_name = 'Test Mokapot profile' + config_profile_description = 'Minimal test dataset to check pipeline function with Mokapot' // Limit resources so that this can run on GitHub Actions max_cpus = 2 @@ -24,9 +24,6 @@ params { input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/HepG2_sample_sheet.tsv' // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) - skip_quantification = true - use_deeplc = true - deeplc_add_abs_rt_error = true - deeplc_add_sqr_rt_error = true - deeplc_add_log_rt_error = true + skip_quantification = true + rescoring_engine = 'mokapot' } diff --git a/conf/test_ms2pip.config b/conf/test_percolator.config similarity index 77% rename from conf/test_ms2pip.config rename to conf/test_percolator.config index 6343b683..bb8a95e3 100644 --- a/conf/test_ms2pip.config +++ b/conf/test_percolator.config @@ -1,17 +1,17 @@ /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - Nextflow config file for running minimal tests with MS2PIP + Nextflow config file for running minimal tests with MS²Rescore and Percolator ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Defines input files and everything required to run a fast and simple pipeline test. Use as follows: - nextflow run nf-core/mhcquant -profile test_ms2pip, --outdir + nextflow run nf-core/mhcquant -profile test_percolator, --outdir ---------------------------------------------------------------------------------------- */ params { - config_profile_name = 'Test MS2PIP profile' + config_profile_name = 'Test Percolator profile' config_profile_description = 'Minimal test dataset to check pipeline function with MS2PIP' // Limit resources so that this can run on GitHub Actions @@ -25,6 +25,5 @@ params { // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true - use_ms2pip = true - ms2pip_model_name = 'Immuno-HCD' + rescoring_engine = 'mokapot' } diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index e1373621..9ade4bf8 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -11,9 +11,10 @@ process MS2RESCORE { tuple val(meta), path(idxml), path(mzml), path(fasta) output: - tuple val(meta), path("*ms2rescore.idXML"), emit: rescored_idxml - path "versions.yml" , emit: versions - // TODO add parsing of the html report + tuple val(meta), path("*ms2rescore.idXML") , emit: idxml + tuple val(meta), path("*feature_names.tsv"), emit: feature_names + tuple val(meta), path("*.html" ) , optional:true, emit: html + path "versions.yml" , emit: versions when: task.ext.when == null || task.ext.when @@ -21,25 +22,18 @@ process MS2RESCORE { script: def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}_ms2rescore" - def ms2pip_model = params.ms2pip_model_name ? "--ms2pip_model ${params.ms2pip_model_name}" : '' - def ms2_tolerance = 2 * float(params.fragment_mass_tolerance) - def rescoring_engine = params.rescoring_engine ? "--rescoring_engine ${params.rescoring_engine}" """ - ms2rescore.py \\ + ms2rescore_cli.py \\ --psm_file $idxml \\ - --spectrum_path $mzml \\ + --spectrum_path . \\ --output_path ${prefix}.idXML \\ --processes $task.cpus \\ - --feature_generators basic,ms2pip,deeplc \\ - $ms2pip_model \\ - $ms2_tolerance \\ - $rescoring_engine \\ $args cat <<-END_VERSIONS > versions.yml "${task.process}": - MS²Rescore: \$(echo \$(ms2rescore --version 2>&1) | grep -oP 'MS²Rescore \(v\K[^\)]+' )) + MS²Rescore: \$(echo \$(ms2rescore --version 2>&1) | grep -oP 'MS²Rescore \\(v\\K[^\\)]+' )) END_VERSIONS """ @@ -52,7 +46,7 @@ process MS2RESCORE { cat <<-END_VERSIONS > versions.yml "${task.process}": - MS²Rescore: \$(echo \$(ms2rescore --version 2>&1) | grep -oP 'MS²Rescore \(v\K[^\)]+' )) + MS²Rescore: \$(echo \$(ms2rescore --version 2>&1) | grep -oP 'MS²Rescore \\(v\\K[^\\)]+' )) END_VERSIONS """ } diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index fb946789..ed8dcf72 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -21,6 +21,7 @@ process OPENMS_IDFILTER { def prefix = task.ext.prefix ?: "${meta.id}_filtered" def args = task.ext.args ?: '' + // TODO: Fix such that [] emtpy list is provided as peptide filter, not null if (peptide_filter != null) { args += "-whitelist:peptides $peptide_filter" } diff --git a/modules/local/openms_idscoreswitcher.nf b/modules/local/openms_idscoreswitcher.nf index 1df324f0..9d0f1b03 100644 --- a/modules/local/openms_idscoreswitcher.nf +++ b/modules/local/openms_idscoreswitcher.nf @@ -18,6 +18,7 @@ process OPENMS_IDSCORESWITCHER { task.ext.when == null || task.ext.when script: + // TODO: fix naming to be more generic def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_switched" def args = task.ext.args ?: '' @@ -25,9 +26,6 @@ process OPENMS_IDSCORESWITCHER { IDScoreSwitcher -in $idxml \\ -out ${prefix}.idXML \\ -threads $task.cpus \\ - -new_score 'COMET:xcorr' \\ - -new_score_orientation 'higher_better' \\ - -old_score 'q-value' \\ $args cat <<-END_VERSIONS > versions.yml diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index 7ec54ce7..d71fbac2 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -8,7 +8,7 @@ process OPENMS_PSMFEATUREEXTRACTOR { 'biocontainers/openms:3.0.0--h8964181_1' }" input: - tuple val(meta), path(idxml) + tuple val(meta), path(idxml), path(feature_file) output: tuple val(meta), path("*.idXML"), emit: idxml @@ -21,29 +21,14 @@ process OPENMS_PSMFEATUREEXTRACTOR { def prefix = task.ext.prefix ?: "${meta.id}_psm" def args = task.ext.args ?: '' def extra_features = "" - if(params.use_deeplc || params.use_ms2pip){ - extra_features = "-extra" - } - if(params.use_deeplc){ - if(params.deeplc_add_abs_rt_error){ - extra_features = "${extra_features} deeplc_abs_error" - } - if(params.deeplc_add_log_rt_error){ - extra_features = "${extra_features} deeplc_log_error" - } - if(params.deeplc_add_sqr_rt_error || (!params.deeplc_add_sqr_rt_error && !params.deeplc_add_abs_rt_error && !params.deeplc_add_log_rt_error)){ - extra_features = "${extra_features} deeplc_sqr_error" - } - } - if(params.use_ms2pip){ - extra_features = "${extra_features} spectrum_correlation" - } """ + extra_features=\$(awk 'NR > 1 && \$1 !~ /psm_file/ {printf \"%s \", \$2}' ${feature_file}) + PSMFeatureExtractor -in $idxml \\ -out ${prefix}.idXML \\ -threads $task.cpus \\ - $extra_features \\ + -extra \$extra_features \\ $args cat <<-END_VERSIONS > versions.yml diff --git a/nextflow.config b/nextflow.config index 332f170b..cf8a0bbb 100644 --- a/nextflow.config +++ b/nextflow.config @@ -69,21 +69,10 @@ params { annotate_ions = false filter_mzml = false - // DeepLC settings - use_deeplc = false - deeplc_calibration_mode = 'idx_bin' - deeplc_calibration_bins = 20 - deeplc_add_abs_rt_error = false - deeplc_add_sqr_rt_error = false - deeplc_add_log_rt_error = false - - // MS2PIP settings - use_ms2pip = false - ms2pip_model_name = 'Immuno-HCD' - // MS2Rescore settings - use_ms2rescore = false - rescoring_engine = 'mokapot' + rescoring_engine = 'percolator' + feature_generators = 'ms2pip,deeplc' + ms2pip_model = 'Immuno-HCD' // MultiQC options skip_multiqc = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 31135be5..be8f0606 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -277,6 +277,25 @@ "default": 0.01, "description": "Specify the false discovery rate threshold at which peptide hits should be selected." }, + "rescoring_engine": { + "type": "string", + "fa_icon": "fas fa-file-code", + "default": "percolator", + "description": "Specify the rescoring engine that should be used for rescoring. Either percolator or mokapot", + "enum": ["percolator", "mokapot"] + }, + "feature_generators": { + "type": "string", + "fa_icon": "fas fa-file-code", + "default": "ms2pip,deeplc", + "description": "Specify the feature generator that should be used for rescoring. One or multiple of basic,ms2pip,deeplc,ionmob" + }, + "ms2pip_model":{ + "type": "string", + "fa_icon": "fas fa-file-code", + "default": "Immuno-HCD", + "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." + }, "refine_fdr_on_predicted_subset": { "type": "boolean", "fa_icon": "fas fa-arrows-repeat", @@ -305,49 +324,6 @@ "type": "integer", "fa_icon": "fas fa-train-track", "description": "Maximum subset for percolator training iterations" - }, - "use_deeplc": { - "type": "boolean", - "fa_icon": "fas fa-microchip", - "description": "Use DeepLC retention time features for Percolator rescoring", - "help_text": "https://www.nature.com/articles/s41592-021-01301-5" - }, - "deeplc_calibration_bins": { - "type": "integer", - "fa_icon": "fas fa-train-track", - "description": "Number of bins (peptides) used for DeepLC calibration. For each bin the best hit is used." - }, - "deeplc_calibration_mode": { - "type": "string", - "fa_icon": "fas fa-train-track", - "description": "Specify the DeepLC calibration mode. rt_bin: bin peptides by RT, idx_bin: bin peptides by index, min_max: scale uncalibrated predictions to experimental RT range", - "enum": ["rt_bin", "idx_bin", "min_max"] - }, - "deeplc_add_abs_rt_error": { - "type": "boolean", - "fa_icon": "fas fa-train-track", - "description": "Add absolute RT error to of experimental and predicted RT to the feature set" - }, - "deeplc_add_sqr_rt_error": { - "type": "boolean", - "fa_icon": "fas fa-train-track", - "description": "Add squared RT error to of experimental and predicted RT to the feature set" - }, - "deeplc_add_log_rt_error": { - "type": "boolean", - "fa_icon": "fas fa-train-track", - "description": "Add log RT error to of experimental and predicted RT to the feature set" - }, - "use_ms2pip": { - "type": "boolean", - "fa_icon": "fas fa-microchip", - "description": "Use MS2pip peak intensity prediction for Percolator rescoring", - "help_text": "https://github.com/compomics/ms2pip" - }, - "ms2pip_model_name": { - "type": "string", - "fa_icon": "fas fa-train-track", - "description": "MS2pip model name defined (https://github.com/compomics/ms2pip#specialized-prediction-models)" } } }, diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index 64c3d41d..0318bd34 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -28,6 +28,7 @@ workflow QUANT { OPENMS_IDRIPPER( merged_pout ).ripped .join( merge_meta_map ) .join( filter_q_value ) + // TODO: fdrfiltered is not needed for idscore switching, but for idfilter. This will be adressed in the next refacoring of the workflow .map { group_meta, ripped, meta, fdrfiltered -> [meta, ripped, fdrfiltered] } .transpose() .set { ch_ripped_pout } @@ -42,7 +43,7 @@ workflow QUANT { } // Filter runs based on fdr filtered coprocessed percolator output. - // NOTE: This is an alternative filtering method that will be replaced by IDFilter with new release of OpenMS + // TODO: This is an alternative filtering method that will be replaced by IDFilter with new release of OpenMS PYOPENMS_IDFILTER( ch_runs_to_be_filtered ).filtered .map { meta, idxml -> [[id:meta.sample + '_' + meta.condition], [id:meta.id, file:idxml]] } .groupTuple( sort: sortById ) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index ad2d199d..ff7751ea 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -74,7 +74,8 @@ include { OPENMS_COMETADAPTER } from include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' include { DEEPLC } from '../modules/local/deeplc' include { MS2PIP } from '../modules/local/ms2pip' -include { MS2RESCORE } from '../modules/local/ms2rescore' +include { MS2RESCORE } from '../modules/local/ms2rescore' +include { OPENMS_IDSCORESWITCHER } from '../modules/local/openms_idscoreswitcher' include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' @@ -214,26 +215,8 @@ workflow MHCQUANT { // Run comet database search OPENMS_COMETADAPTER(ch_clean_mzml_file.join(ch_decoy_db, remainder:true)) - // Run DeepLC if specified - if (params.use_deeplc){ - DEEPLC(OPENMS_COMETADAPTER.out.idxml) - ch_versions = ch_versions.mix(DEEPLC.out.versions.ifEmpty(null)) - ch_comet_out_idxml = DEEPLC.out.idxml - } else { - ch_comet_out_idxml = OPENMS_COMETADAPTER.out.idxml - } - - // Run MS2PIP if specified - if (params.use_ms2pip){ - MS2PIP(ch_comet_out_idxml.join(ch_clean_mzml_file)) - ch_versions = ch_versions.mix(MS2PIP.out.versions.ifEmpty(null)) - ch_comet_out_idxml_proceeding = MS2PIP.out.idxml - } else { - ch_comet_out_idxml_proceeding = ch_comet_out_idxml - } - // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(ch_comet_out_idxml_proceeding.join(ch_decoy_db)) + OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) // Save indexed runs for later use to keep meta-run information. Sort based on file id @@ -252,24 +235,38 @@ workflow MHCQUANT { ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions.ifEmpty(null)) // Run MS2Rescore - if params.use_ms2rescore { - MS2RESCORE(OPENMS_IDMERGER.out.idxml) - ch_versions = ch_versions.mix(MS2RESCORE.out.versions.ifEmpty(null)) - ch_rescored_runs = MS2RESCORE.out.rescored_idxml + ch_clean_mzml_file + .map { meta, mzml -> [[id: meta.sample + '_' + meta.condition], mzml] } + .groupTuple() + .join(OPENMS_IDMERGER.out.idxml) + .map { meta, mzml, idxml -> [meta, idxml, mzml, []] } + .set { ch_ms2rescore_in } + + MS2RESCORE(ch_ms2rescore_in) + ch_versions = ch_versions.mix(MS2RESCORE.out.versions) + + if (params.rescoring_engine == 'percolator') { + // TODO: Find a way to parse the feature names of ms2rescore and plug them into the feature extractor + // Extract PSM features for Percolator + OPENMS_PSMFEATUREEXTRACTOR(MS2RESCORE.out.idxml + .join(MS2RESCORE.out.feature_names)) + ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions.ifEmpty(null)) + + // Run Percolator + OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) + ch_versions = ch_versions.mix(OPENMS_PERCOLATORADAPTER.out.versions.ifEmpty(null)) + ch_rescored_runs = OPENMS_PERCOLATORADAPTER.out.idxml } else { - ch_rescored_runs = OPENMS_IDMERGER.out.rescored_idxml + log.warn "The rescoring engine is set to mokapot. This rescoring engine currently only supports psm-level-fdr via ms2rescore." + // TODO: remove whitelist argument from idscoreswitcher + OPENMS_IDSCORESWITCHER(MS2RESCORE.out.idxml + .map { meta, idxml -> [meta, idxml, []] }) + ch_rescored_runs = OPENMS_IDSCORESWITCHER.out.switched_idxml.map { tuple -> tuple.findAll { it != [] }} } - // Extract PSM features for Percolator - OPENMS_PSMFEATUREEXTRACTOR(OPENMS_IDMERGER.out.idxml) - ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions.ifEmpty(null)) - - // Run Percolator - OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) - ch_versions = ch_versions.mix(OPENMS_PERCOLATORADAPTER.out.versions.ifEmpty(null)) - // Filter by percolator q-value - OPENMS_IDFILTER_Q_VALUE(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], null)] }) + // TODO: Use empty list instead of null + OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.flatMap { it -> [tuple(it[0], it[1], null)] }) ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions.ifEmpty(null)) // @@ -294,7 +291,7 @@ workflow MHCQUANT { // SUBWORKFLOW: QUANT // if (!params.skip_quantification) { - QUANT(merge_meta_map, OPENMS_PERCOLATORADAPTER.out.idxml, filter_q_value, ch_clean_mzml_file) + QUANT(merge_meta_map, ch_rescored_runs, filter_q_value, ch_clean_mzml_file) ch_versions = ch_versions.mix(QUANT.out.versions.ifEmpty(null)) ch_output = QUANT.out.consensusxml } else { From 1cd26e042850676f6a72bfce7abfbea6fd632370 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 29 Nov 2023 12:24:19 +0000 Subject: [PATCH 004/117] update docs --- CHANGELOG.md | 10 ++++++++++ conf/modules.config | 8 ++++---- docs/output.md | 5 ++--- docs/usage.md | 9 ++++++++- nextflow.config | 6 +++--- 5 files changed, 27 insertions(+), 11 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 3232c035..ed41acab 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,16 @@ 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). +## v2.6.0dev - nfcore/mhcquant + +### `Added` + +- Adding MS²Rescore module with the underlying python CLI [#288](https://github.com/nf-core/mhcquant/issues/288) + +### `Deprecated` + +- Removed MS²PIP and DeepLC modules. These feature generators are now called via the MS²Rescore framework + ## v2.5.0 - nfcore/mhcquant "Angry Bird" - 2023/10/09 ### `Added` diff --git a/conf/modules.config b/conf/modules.config index 7a33093b..dc59df58 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -150,7 +150,7 @@ process { (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold ].join(' ').trim() publishDir = [ - path: {"${params.outdir}/intermediate_results/percolator"}, + path: {"${params.outdir}/intermediate_results/rescoring"}, mode: params.publish_dir_mode, pattern: '*.idXML' ] @@ -164,7 +164,7 @@ process { params.feature_generators.trim() ? "--feature_generators ${params.feature_generators}" : '' ].join(' ').trim() publishDir = [ - [path: "${params.outdir}/intermediate_results/ms2rescore", + [path: "${params.outdir}/intermediate_results/rescoring", mode: params.publish_dir_mode, pattern: '*.idXML'], [path: "${params.outdir}/multiqc/ms2rescore", @@ -185,7 +185,7 @@ process { (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" ].join(' ').trim() publishDir = [ - path: {"${params.outdir}/intermediate_results/percolator"}, + path: {"${params.outdir}/intermediate_results/rescoring"}, mode: params.publish_dir_mode, pattern: '*.idXML' ] @@ -193,7 +193,7 @@ process { withName: 'OPENMS_PSMFEATUREEXTRACTOR' { publishDir = [ - path: {"${params.outdir}/intermediate_results/percolator"}, + path: {"${params.outdir}/intermediate_results/rescoring"}, mode: params.publish_dir_mode, pattern: '*.idXML' ] diff --git a/docs/output.md b/docs/output.md index 112aa819..e8e0e09a 100644 --- a/docs/output.md +++ b/docs/output.md @@ -74,9 +74,8 @@ This folder contains the intermediate results from various steps of the MHCquant - `alignment`: Contains the `trafoXML` files of each run that document the retention time shift after alignment in quantification mode. - `comet`: Contains pin files generated by comet after database search - - `percolator` - - - `{Sample}_{Condition}_psm.idXML`: File holding extra features that will be used by percolator. Created by [PSMFeatureExtractor](https://openms.de/doxygen/release/3.0.0/html/UTILS_PSMFeatureExtractor.html). + - `rescoring` + - `{Sample}_{Condition}_(psm|ms2rescore).idXML`: File holding extra features generated by MS²Rescore that will be used by percolator or mokapot. - `{Sample}_{Condition}_pout.idXML`: Unfiltered percolator output. - `{Sample}_{Condition}_pout_filtered.idXML`: FDR-filtered percolator output. diff --git a/docs/usage.md b/docs/usage.md index e454a066..65869336 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -57,12 +57,19 @@ ID Sample Condition ReplicateFileName An [example samplesheet](../assets/samplesheet.tsv) has been provided with the pipeline. +## Rescoring using MS²Rescore + +By default the pipline generates additional features using MS²PIP and DeepLC via the MS²Rescore framework (`--feature_generators deeplc,ms2pip`). Additional feature generators can be added (`basic,deeplc,ionmob,maxquant,ms2pip`) to boost identification rates and quality. Please make sure you provide the correct `--ms2pip_model` (default: `Immuno-HCD`). All available MS²PIP models can be found on [GitHub](https://github.com/compomics/ms2pip). + +MS²Rescore creates a comprehensive QC report of the added features used for rescoring. This report is only available if `--rescoring_engine mokapot` is specified (default: `percolator`). The report can be found in `/multiqc/ms2rescore`. Further information on the tool itself can be read up in the published paper [Declerq et al. 2022](https://www.mcponline.org/article/S1535-9476(22)00074-3/fulltext) + + ## Running the pipeline The typical command for running the pipeline is as follows: ```console -nextflow run nf-core/mhcquant --input 'samples.tsv' --outdir --fasta 'SWISSPROT_2020.fasta' --use_deeplc --use_ms2pip -profile docker +nextflow run nf-core/mhcquant --input 'samples.tsv' --outdir --fasta 'SWISSPROT_2020.fasta' -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. diff --git a/nextflow.config b/nextflow.config index cf8a0bbb..4084e8ad 100644 --- a/nextflow.config +++ b/nextflow.config @@ -71,7 +71,7 @@ params { // MS2Rescore settings rescoring_engine = 'percolator' - feature_generators = 'ms2pip,deeplc' + feature_generators = 'deeplc,ms2pip' ms2pip_model = 'Immuno-HCD' // MultiQC options @@ -224,8 +224,8 @@ profiles { executor.memory = 8.GB } test { includeConfig 'conf/test.config' } - test_deeplc { includeConfig 'conf/test_deeplc.config' } - test_ms2pip { includeConfig 'conf/test_ms2pip.config' } + test_mokapot { includeConfig 'conf/test_mokapot.config' } + test_percolator { includeConfig 'conf/test_percolator.config' } test_ionannotator { includeConfig 'conf/test_ionannotator.config' } test_full { includeConfig 'conf/test_full.config' } } From 66b2bb78c8e2bc18d100ea2ed1cb3cadddf612fa Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 29 Nov 2023 12:28:02 +0000 Subject: [PATCH 005/117] lint --- bin/ms2rescore_cli.py | 93 ++++++++++++++++++++++++++++--------------- docs/output.md | 1 + docs/usage.md | 3 +- nextflow_schema.json | 2 +- 4 files changed, 64 insertions(+), 35 deletions(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index 12ce6b8c..a580ccf1 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -10,44 +10,51 @@ from ms2rescore import rescore, package_data from psm_utils.io.idxml import IdXMLReader, IdXMLWriter -logging.basicConfig(level=logging.INFO, format='%(asctime)s %(levelname)s %(message)s') +logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") + def parse_cli_arguments_to_config(**kwargs): """Update default MS²Rescore config with CLI arguments""" config = json.load(importlib.resources.open_text(package_data, "config_default.json")) for key, value in kwargs.items(): - # Skip these arguments since they need to set in a nested dict of feature_generators - if key in ['ms2pip_model', 'ms2_tolerance']: + if key in ["ms2pip_model", "ms2_tolerance"]: continue - elif key == 'feature_generators': - feature_generators = value.split(',') + elif key == "feature_generators": + feature_generators = value.split(",") # Reset feature generator dict since there might be default generators we don't want config["ms2rescore"]["feature_generators"] = {} - if 'basic' in feature_generators: + if "basic" in feature_generators: config["ms2rescore"]["feature_generators"]["basic"] = {} - if 'ms2pip' in feature_generators: - config["ms2rescore"]["feature_generators"]["ms2pip"] = {'model': kwargs['ms2pip_model'], 'ms2_tolerance': kwargs['ms2_tolerance']} - if 'deeplc' in feature_generators: - config["ms2rescore"]["feature_generators"]["deeplc"] = {'deeplc_retrain': False} - if 'maxquant' in feature_generators: + if "ms2pip" in feature_generators: + config["ms2rescore"]["feature_generators"]["ms2pip"] = { + "model": kwargs["ms2pip_model"], + "ms2_tolerance": kwargs["ms2_tolerance"], + } + if "deeplc" in feature_generators: + config["ms2rescore"]["feature_generators"]["deeplc"] = {"deeplc_retrain": False} + if "maxquant" in feature_generators: config["ms2rescore"]["feature_generators"]["maxquant"] = {} - if 'ionmob' in feature_generators: + if "ionmob" in feature_generators: config["ms2rescore"]["feature_generators"]["ionmob"] = {} - elif key == 'rescoring_engine': + elif key == "rescoring_engine": # Reset rescoring engine dict we want to allow only computing features config["ms2rescore"]["rescoring_engine"] = {} - if value == 'mokapot': - config["ms2rescore"]["rescoring_engine"]["mokapot"] = {"write_weights": True, - "write_txt": False, - "write_flashlfq": False, - "rng": kwargs['rng'], - "max_workers": kwargs['processes']} - if value == 'percolator': - logging.info("Percolator rescoring engine has been specified. Use the idXML containing rescoring features and run Percolator in a separate step.") + if value == "mokapot": + config["ms2rescore"]["rescoring_engine"]["mokapot"] = { + "write_weights": True, + "write_txt": False, + "write_flashlfq": False, + "rng": kwargs["rng"], + "max_workers": kwargs["processes"], + } + if value == "percolator": + logging.info( + "Percolator rescoring engine has been specified. Use the idXML containing rescoring features and run Percolator in a separate step." + ) continue else: @@ -71,26 +78,48 @@ def rescore_idxml(input_file, output_file, config): @click.command() -@click.option("-p", "--psm_file", help="Path to PSM file (PIN, mzIdentML, MaxQuant msms, X!Tandem XML, idXML)", required=True) -@click.option("-s", "--spectrum_path", help="Path to MGF/mzML spectrum file or directory with spectrum files (default: derived from identification file)", required=True) -@click.option("-o", "--output_path", help="Path and stem for output file names (default: derive from identification file)") +@click.option( + "-p", "--psm_file", help="Path to PSM file (PIN, mzIdentML, MaxQuant msms, X!Tandem XML, idXML)", required=True +) +@click.option( + "-s", + "--spectrum_path", + help="Path to MGF/mzML spectrum file or directory with spectrum files (default: derived from identification file)", + required=True, +) +@click.option( + "-o", "--output_path", help="Path and stem for output file names (default: derive from identification file)" +) @click.option("-l", "--log_level", help="Logging level (default: `info`)", default="info") @click.option("-n", "--processes", help="Number of parallel processes available to MS²Rescore", type=int, default=1) @click.option("-f", "--fasta_file", help="Path to FASTA file") -@click.option("-fg", "--feature_generators", help="Comma-separated list of feature generators to use (default: `ms2pip,deeplc`). See ms2rescore doc for further information", default="") +@click.option( + "-fg", + "--feature_generators", + help="Comma-separated list of feature generators to use (default: `ms2pip,deeplc`). See ms2rescore doc for further information", + default="", +) @click.option("-am", "--ms2pip_model", help="MS²PIP model (default: `Immuno-HCD`)", default="Immuno-HCD") -@click.option("-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02) +@click.option( + "-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02 +) @click.option("-re", "--rescoring_engine", help="Either mokapot or percolator (default: `mokapot`)", default="mokapot") -@click.option("-rng", "--rng", help="Seed for mokapot's random number generator (default: `4711`)", type=int, default=4711) -@click.option("-d", "--id_decoy_pattern", help="Regex decoy pattern (default: `DECOY_`)", default='^DECOY_') -@click.option("-lsb", "--lower_score_is_better", help="Interpretation of primary search engine score (default: True)", default=True) - - +@click.option( + "-rng", "--rng", help="Seed for mokapot's random number generator (default: `4711`)", type=int, default=4711 +) +@click.option("-d", "--id_decoy_pattern", help="Regex decoy pattern (default: `DECOY_`)", default="^DECOY_") +@click.option( + "-lsb", + "--lower_score_is_better", + help="Interpretation of primary search engine score (default: True)", + default=True, +) def main(**kwargs): config = parse_cli_arguments_to_config(**kwargs) logging.info("MS²Rescore config:") logging.info(config) - rescore_idxml(kwargs['psm_file'], kwargs['output_path'], config) + rescore_idxml(kwargs["psm_file"], kwargs["output_path"], config) + if __name__ == "__main__": sys.exit(main()) diff --git a/docs/output.md b/docs/output.md index e8e0e09a..d2f460de 100644 --- a/docs/output.md +++ b/docs/output.md @@ -75,6 +75,7 @@ This folder contains the intermediate results from various steps of the MHCquant - `comet`: Contains pin files generated by comet after database search - `rescoring` + - `{Sample}_{Condition}_(psm|ms2rescore).idXML`: File holding extra features generated by MS²Rescore that will be used by percolator or mokapot. - `{Sample}_{Condition}_pout.idXML`: Unfiltered percolator output. - `{Sample}_{Condition}_pout_filtered.idXML`: FDR-filtered percolator output. diff --git a/docs/usage.md b/docs/usage.md index 65869336..221f89a0 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -61,8 +61,7 @@ An [example samplesheet](../assets/samplesheet.tsv) has been provided with the p By default the pipline generates additional features using MS²PIP and DeepLC via the MS²Rescore framework (`--feature_generators deeplc,ms2pip`). Additional feature generators can be added (`basic,deeplc,ionmob,maxquant,ms2pip`) to boost identification rates and quality. Please make sure you provide the correct `--ms2pip_model` (default: `Immuno-HCD`). All available MS²PIP models can be found on [GitHub](https://github.com/compomics/ms2pip). -MS²Rescore creates a comprehensive QC report of the added features used for rescoring. This report is only available if `--rescoring_engine mokapot` is specified (default: `percolator`). The report can be found in `/multiqc/ms2rescore`. Further information on the tool itself can be read up in the published paper [Declerq et al. 2022](https://www.mcponline.org/article/S1535-9476(22)00074-3/fulltext) - +MS²Rescore creates a comprehensive QC report of the added features used for rescoring. This report is only available if `--rescoring_engine mokapot` is specified (default: `percolator`). The report can be found in `/multiqc/ms2rescore`. Further information on the tool itself can be read up in the published paper [Declerq et al. 2022]() ## Running the pipeline diff --git a/nextflow_schema.json b/nextflow_schema.json index be8f0606..1581b689 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -290,7 +290,7 @@ "default": "ms2pip,deeplc", "description": "Specify the feature generator that should be used for rescoring. One or multiple of basic,ms2pip,deeplc,ionmob" }, - "ms2pip_model":{ + "ms2pip_model": { "type": "string", "fa_icon": "fas fa-file-code", "default": "Immuno-HCD", From a02885a743f86a7063fb65545fe946e0939cf914 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 29 Nov 2023 15:16:04 +0000 Subject: [PATCH 006/117] update citations --- CITATIONS.md | 32 +++++++++++++++++++++++++++----- 1 file changed, 27 insertions(+), 5 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 64807a32..d2f1d683 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -10,9 +10,35 @@ ## Pipeline tools +- [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, Walze 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 + +- [Comet](https://pubmed.ncbi.nlm.nih.gov/26115965/) + + > Eng JK, Hoopmann MR, Jahan TA, Egertson JD, Noble WS, MacCoss MJ. A Deeper Look into Comet—Implementation and Features. Journal of the American Society for Mass Spectrometry 26,11 1865-1874 (2015). doi: 10.1007/s13361-015-1179-x. PMID: 26115965 + +- [DeepLC](https://pubmed.ncbi.nlm.nih.gov/34711972/) + > Bouwmeester R, Gabriels R, Hulstaert N, Martens L, Degroeve S. DeepLC can predict retention times for peptides that carry as-yet unseen modifications. Nature Methods 18,11 1363-1369 (2021). doi:1 0.1038/s41592-021-01301-5. PMID: 34711972 + +- [MS²PIP](https://pubmed.ncbi.nlm.nih.gov/31028400/) + > Gabriels R, Martens L, Degroeve S. Updated MS²PIP web server delivers fast and accurate MS² peak intensity prediction for multiple fragmentation methods, instruments and labeling techniques. Nucleic Acids Res. 2019 Jul 2;47(W1):W295-W299. doi: 10.1093/nar/gkz299. PMID: 31028400; PMCID: PMC6602496. + +- [MS²Rescore](https://pubmed.ncbi.nlm.nih.gov/35803561/) + > Declercq A, Bouwmeester R, Hirschler A, Carapito C, Degroeve S, Martens L, Gabriels R. MS²Rescore: Data-Driven Rescoring Dramatically Boosts Immunopeptide Identification Rates. Mol Cell Proteomics. 2022 Aug;21(8):100266. doi: 10.1016/j.mcpro.2022.100266. Epub 2022 Jul 6. PMID: 35803561; PMCID: PMC9411678. + +- [Ionmob](https://pubmed.ncbi.nlm.nih.gov/37540201/) + > Teschner D, Gomez-Zepeda D, Declercq A, Łącki MK, Avci S, Bob K, Distler U, Michna T, Martens L, Tenzer S, Hildebrandt A. Ionmob: a Python package for prediction of peptide collisional cross-section values. Bioinformatics. 2023 Sep 2;39(9):btad486. doi: 10.1093/bioinformatics/btad486. PMID: 37540201; PMCID: PMC10521631. + +- [Percolator](https://pubmed.ncbi.nlm.nih.gov/31407580/) + > Halloran JT, Zhang H, Kara K, Renggli C, The M, Zhang C, Rocke DM, Käll L, Noble WS. Speeding Up Percolator. J Proteome Res. 2019 Sep 6;18(9):3353-3359. doi: 10.1021/acs.jproteome.9b00288. Epub 2019 Aug 23. PMID: 31407580; PMCID: PMC6884961. + +- [Mokapot](https://pubmed.ncbi.nlm.nih.gov/33596079/) + > Fondrie WE, Noble WS. mokapot: Fast and Flexible Semisupervised Learning for Peptide Detection. J Proteome Res. 2021 Apr 2;20(4):1966-1971. doi: 10.1021/acs.jproteome.0c01010. Epub 2021 Feb 17. PMID: 33596079; PMCID: PMC8022319. + - [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: 10.109 bioinformatics/btw113. PubMed PMID: 27153717; PubMed Central PMCID; PMC4920123. + > 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/) @@ -22,10 +48,6 @@ > 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, Walze 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 - - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. From 6abfde029c7eff2c80964864848d1782f8642b3a Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 10:22:41 +0000 Subject: [PATCH 007/117] bump to dev version --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index 4084e8ad..b08086d1 100644 --- a/nextflow.config +++ b/nextflow.config @@ -282,7 +282,7 @@ manifest { description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '2.5.0' + version = '2.6.0dev' doi = '10.1021/acs.jproteome.9b00313' } From 37ee492c6c1b087e43139852aaa7d06de84f7f57 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 12:12:24 +0000 Subject: [PATCH 008/117] remove test_full from gh workflow --- .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 5e15820b..bd5f86ab 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -55,10 +55,10 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ["test_mokapot", "test_percolator", "test_ionannotator", "test_full"] + tests: ["test_mokapot", "test_percolator", "test_ionannotator"] steps: - name: Check out pipeline code - uses: actions/checkout@v2 + uses: actions/checkout@v3 - name: Install Nextflow env: NXF_VER: ${{ matrix.NXF_VER }} From d2d2cb081d142755c9cd2b7f3ebc223d46605035 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 12:36:56 +0000 Subject: [PATCH 009/117] depricate ms2pip and deeplc cli --- bin/deeplc_cli.py | 418 ---------------------------------------- bin/ms2pip_cli.py | 247 ------------------------ modules/local/deeplc.nf | 41 ---- modules/local/ms2pip.nf | 41 ---- 4 files changed, 747 deletions(-) delete mode 100755 bin/deeplc_cli.py delete mode 100755 bin/ms2pip_cli.py delete mode 100644 modules/local/deeplc.nf delete mode 100644 modules/local/ms2pip.nf diff --git a/bin/deeplc_cli.py b/bin/deeplc_cli.py deleted file mode 100755 index 0ab42681..00000000 --- a/bin/deeplc_cli.py +++ /dev/null @@ -1,418 +0,0 @@ -#!/usr/bin/env python -# Written by Jonas Scheid and Steffen Lemke - -import click -import logging -import math -import os -import pandas as pd -import numpy as np -import sys -import tensorflow as tf -from deeplc import DeepLC -from pyopenms import IdXMLFile -from sklearn.preprocessing import MinMaxScaler - -os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3" # Set TensorFlow logging level to suppress warnings -tf.get_logger().setLevel(logging.ERROR) # Filter out specific warnings - -# initate logger -console = logging.StreamHandler() -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("DeepLC prediction") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def parse_idxml(path: str) -> tuple[list, list]: - """ - Parse idXML file and return PeptideIdentification and ProteinIdentification objects. - - :param path: path to idXML file - :type path: str - :return: ProteinIdentification and PeptideIdentification objects - :rtype: (list, list) - """ - protein_ids = [] - peptide_ids = [] - IdXMLFile().load(path, protein_ids, peptide_ids) - - return protein_ids, peptide_ids - - -def generate_deeplc_input(peptide_ids: list) -> pd.DataFrame: - """ - Generate input for DeepLC from PeptideIdentification objects. - - :param peptide_ids: list of PeptideIdentification objects - :type peptide_ids: list - :return: Pandas DataFrame containing the input for DeepLC - :rtype: pd.DataFrame - - """ - data = [] - for peptide_id in peptide_ids: - tr = peptide_id.getRT() - scan_id = peptide_id.getMetaValue("spectrum_reference") - for hit in peptide_id.getHits(): - sequence = hit.getSequence() - unmodified_sequence = sequence.toUnmodifiedString() - x_corr = hit.getMetaValue("MS:1002252") - target_decoy = hit.getMetaValue("target_decoy") - - # get all modificaitons - hit_mods = [] - for pos in range(0, sequence.size()): - residue = sequence.getResidue(pos) - if residue.isModified(): - hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) - if hit_mods == []: - modifications = "" - else: - modifications = "|".join(hit_mods) - - data.append([unmodified_sequence, modifications, tr, x_corr, target_decoy, str(sequence), scan_id]) - - df_deeplc_input = pd.DataFrame( - data, columns=["seq", "modifications", "tr", "x_corr", "target_decoy", "seq_with_mods", "scan_id"] - ) - - return df_deeplc_input - - -def generate_calibration_df(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: - """ - Generates a pandas DataFrame containing calibration peptides for DeepLC. - The input DataFrame is sorted by measured retention time and sliced into - bins of equal peptide count. For each bin the peptides with the highest - x_correlation is selected and returned in a Pandas DataFrame - - :param df: Input DataFrame with retention time of each peptide and xcorr score - :type df: pd.DataFrame - :param num_bins: Number of bins/number of calibratoin peptides to be extracted - :type num_bins: int - :return: Pandas DataFrame containing calibration peptides equal to index-based num_bins - :rtype: pd.DataFrame - - """ - # remove decoys - df = df[df["target_decoy"] != "decoy"] - - # Compute the bin size based on the number of bins - bin_size = len(df) // num_bins - - # Sort the dataframe by tr values - sorted_df = df.sort_values("tr") - - # Rows for dataframe - filtered_row = [] - - # Iterate over the bins - for i in range(num_bins): - # Get the start and end indices of the current bin - start_index = i * bin_size - end_index = start_index + bin_size - - # Get the subset of the dataframe for the current bin - bin_df = sorted_df.iloc[start_index:end_index] - - # Find the row with the maximum x_corr value in the current bin - max_row = bin_df.loc[bin_df["x_corr"].idxmax()] - - # Append the max row to the filtered dataframe - filtered_row.append(max_row) - - # Create DataFrame - calibration_df = pd.DataFrame(filtered_row) - - return calibration_df.copy() - - -def generate_calibration_df_with_RT_bins(df: pd.DataFrame, num_bins: int) -> pd.DataFrame: - """ - Generates a pandas DataFrame containing calibration peptides for DeepLC. - The input DataFrame is sorted by measured retention time and sliced into bins of equal retention time. - For each bin the peptides with the highest x_correlation is selected and return in a Pandas DataFrame - - :param df: Input DataFrame with retention time of each peptide and xcorr score - :type df: pd.DataFrame - :param num_bins: Number of bins/number of calibratoin peptides to be extracted - :type num_bins: int - :return: Pandas DataFrame containing calibration peptides equal to RT-based num_bins - :rtype: pd.DataFrame - """ - # remove decoys - df = df[df["target_decoy"] != "decoy"] - - # Sort the dataframe by tr values - sorted_df = df.sort_values("tr") - - # Create list of linear bins between min and max tr with num_bins and access dataframe with index - bin_size = (sorted_df["tr"].max() - sorted_df["tr"].min()) / num_bins - - # Rows for dataframe - filtered_row = [] - - # Iterate over the bins - for i in range(num_bins): - # Get the start and end indices of the current bin - start_tr = sorted_df["tr"].min() + i * bin_size - end_tr = start_tr + bin_size - - # Get the subset of the dataframe for the current bin - bin_df = sorted_df[(sorted_df["tr"] >= start_tr) & (sorted_df["tr"] < end_tr)] - - # skip if bin is empty (no measurements in RT bin) - if len(bin_df) == 0: - continue - - # Find the row with the maximum x_corr value in the current bin - max_row = bin_df.loc[bin_df["x_corr"].idxmax()] - - # Append the max row to the filtered dataframe - filtered_row.append(max_row) - - # Create DataFrame - calibration_df = pd.DataFrame(filtered_row) - - return calibration_df - - -def min_max_scaler(df: pd.DataFrame) -> pd.DataFrame: - """ - Scales the predicted retention time values of the input DataFrame to the range of the measured retention time values - - :param df: Input DataFrame with predicted retention time values - :type df: pd.DataFrame - :return: DataFrame with scaled predicted retention time values - :rtype: pd.DataFrame - """ - scaler = MinMaxScaler((min(df["tr"]), max(df["tr"]))) - df["predicted_RT"] = scaler.fit_transform(df[["predicted_RT"]]) - - return df - - -def run_deeplc(df: pd.DataFrame, calibration_df: pd.DataFrame = None) -> pd.DataFrame: - dlc = DeepLC() - if calibration_df is not None: - dlc.calibrate_preds(seq_df=calibration_df) - preds = dlc.make_preds(seq_df=df) - df["predicted_RT"] = preds - else: - preds = dlc.make_preds(seq_df=df, calibrate=False) - df["predicted_RT"] = preds - df = min_max_scaler(df) - - return df - - -def add_rt_error( - peptide_ids: list, - prediction_dict: dict, - add_abs_rt_error: bool = False, - add_sqr_rt_error: bool = False, - add_log_rt_error: bool = False, -) -> list: - """ - Adds the error of the predicted retention time in comparison to the measured retention time to each peptide hit. - Different error scores can be selected. - - :param peptide_ids: list of PeptideIdentification objects - :type peptide_ids: list - :param prediction_dict: dictionary containing the predicted retention time for each peptide sequence - :type prediction_dict: dict - :param add_abs_rt_error: add absolute RT prediction errors to idXML - :type add_abs_rt_error: bool - :param add_sqr_rt_error: add squared RT prediction errors to idXML - :type add_sqr_rt_error: bool - :param add_log_rt_error: add log RT prediction errors to idXML - :type add_log_rt_error: bool - :return: list of PeptideIdentification objects with added error scores - :rtype: list - """ - noncanonical_aa = ["B", "J", "O", "U", "X", "Z"] - peptide_hits_noncanonical_aa = {} - abs_rt_errors = [] - sqr_rt_errors = [] - log_rt_errors = [] - - for peptide_id in peptide_ids: - # Get measured Retention time - measured_rt = peptide_id.getRT() - scan_id = peptide_id.getMetaValue("spectrum_reference") - - # Initilaize list for edited hits (with added features) - new_hits = [] - for hit in peptide_id.getHits(): - sequence = hit.getSequence() - unmodified_sequence = sequence.toUnmodifiedString() - # Catch peptides with noncanonical amino acids and save spectrum reference and hit in dictionary - if any(aa in noncanonical_aa for aa in unmodified_sequence): - peptide_hits_noncanonical_aa[(peptide_id.getMetaValue("spectrum_reference"), sequence)] = hit - continue - - predicted_rt = prediction_dict[(str(sequence), scan_id)] - - # calculate abs error - if add_abs_rt_error: - abs_error = abs(measured_rt - predicted_rt) - hit.setMetaValue("deeplc_abs_error", abs_error) - abs_rt_errors.append(abs_error) - - # calculate seq error - if add_sqr_rt_error: - sqr_error = abs(measured_rt - predicted_rt) ** 2 - hit.setMetaValue("deeplc_sqr_error", sqr_error) - sqr_rt_errors.append(sqr_error) - - # calcultae log error - if add_log_rt_error: - log_error = math.log(abs(measured_rt - predicted_rt)) - hit.setMetaValue("deeplc_log_error", log_error) - log_rt_errors.append(log_error) - - new_hits.append(hit) - peptide_id.setHits(new_hits) - - # Add peptides with noncanonical amino acids to peptide_ids and return the median error - for scan_id, sequence in peptide_hits_noncanonical_aa.keys(): - LOG.info( - f"Peptide {sequence} hit of spectrum {scan_id} contains noncanonical amino acids. Adding median error(s)" - ) - # get peptide id for scan id - peptide_id = [ - peptide_id for peptide_id in peptide_ids if peptide_id.getMetaValue("spectrum_reference") == scan_id - ][0] - hit = peptide_hits_noncanonical_aa[(scan_id, sequence)] - if add_abs_rt_error: - hit.setMetaValue("deeplc_abs_error", np.median(abs_rt_errors)) - if add_sqr_rt_error: - hit.setMetaValue("deeplc_sqr_error", np.median(sqr_rt_errors)) - if add_log_rt_error: - hit.setMetaValue("deeplc_log_error", np.median(log_rt_errors)) - peptide_id.insertHit(hit) - - peptide_ids = peptide_ids - - return peptide_ids - - -@click.command() -@click.option("-i", "--input", help="input path of idXML", required=True) -@click.option("-o", "--output", help="output path of idXML", required=True) -@click.option( - "--calibration_mode", - type=click.Choice(["idx_bin", "rt_bin", "min_max"]), - default="idx_bin", - help="Calibration method", -) -@click.option( - "--calibration_bins", - type=click.IntRange(min=2), - default=20, - help="number of bins for calibration", -) -@click.option( - "--add_abs_rt_error", - is_flag=True, - help="add absolute RT prediction errors to idXML", -) -@click.option( - "--add_sqr_rt_error", - is_flag=True, - help="add squared RT prediction errors to idXML (default if nothing is selected)", -) -@click.option("--add_log_rt_error", is_flag=True, help="add log RT prediction errors to idXML") -@click.option( - "--debug", - is_flag=True, - help="Additionally write out calibration file and deeplc output", -) -def main( - input: str, - output: str, - calibration_mode: str, - calibration_bins: int, - add_abs_rt_error: bool, - add_sqr_rt_error: bool, - add_log_rt_error: bool, - debug: bool, -): - # check if at least one error is selected, if not set squared error to true - num_true = sum([add_abs_rt_error, add_sqr_rt_error, add_log_rt_error]) - if num_true == 0: - LOG.info("No error calculation was set, falling back to squared error") - add_sqr_rt_error = True - - LOG.info("Parse idXML") - protein_ids, peptide_ids = parse_idxml(input) - - LOG.info("Generate DeepLC input") - df_deeplc_input = generate_deeplc_input(peptide_ids) - # Skip sequences with noncanonical amino acids, DeepLC cannot predict them - # Add them later with median error - df_deeplc_input = df_deeplc_input[~df_deeplc_input["seq"].str.contains("B|J|O|U|X|Z")] - - if len(df_deeplc_input[df_deeplc_input["target_decoy"] != "decoy"]) <= calibration_bins: - LOG.info("Number of peptide hits is smaller than calibration bins. Falling back to min/max scaling") - calibration_mode = "min_max" - - # Run DeepLC - if calibration_mode == "rt_bin": - LOG.info("Run DeepLC with RT bin calibration") - calibration_df = generate_calibration_df_with_RT_bins(df_deeplc_input, calibration_bins) - if debug: - calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") - df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") - df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) - - elif calibration_mode == "idx_bin": - LOG.info("Run DeepLC with index bin calibration") - calibration_df = generate_calibration_df(df_deeplc_input, calibration_bins) - if debug: - calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") - df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") - df_deeplc_output = run_deeplc(df_deeplc_input, calibration_df) - - elif calibration_mode == "min_max": - LOG.info("Run DeepLC with min/max calibration") - if debug: - df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") - df_deeplc_output = run_deeplc(df_deeplc_input) - - if debug: - df_deeplc_output.to_csv(output + "_deeplc_output.tsv", index=False, sep="\t") - - # Create map containing the predicted retention time for each peptide sequence and modification - sequence_to_prediction = {} - for seq_mod, scan_id, pred_rt in zip( - df_deeplc_output["seq_with_mods"], - df_deeplc_output["scan_id"], - df_deeplc_output["predicted_RT"], - ): - sequence_to_prediction[(seq_mod, scan_id)] = pred_rt - - LOG.info("Add error to idXML") - peptide_ids_pred_RT = add_rt_error( - peptide_ids, - sequence_to_prediction, - add_abs_rt_error, - add_sqr_rt_error, - add_log_rt_error, - ) - - LOG.info("Write idXML") - IdXMLFile().store(output, protein_ids, peptide_ids_pred_RT) - - if debug: - df_deeplc_input.to_csv(output + "_deeplc_input.tsv", index=False, sep="\t") - if calibration_mode == "rt_bin" or calibration_mode == "idx_bin": - calibration_df.to_csv(output + "_calibration.tsv", index=False, sep="\t") - - return 0 - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/bin/ms2pip_cli.py b/bin/ms2pip_cli.py deleted file mode 100755 index 35df9eda..00000000 --- a/bin/ms2pip_cli.py +++ /dev/null @@ -1,247 +0,0 @@ -#!/usr/bin/env python -# Written by Jonas Scheid and Steffen Lemke - -import click -import logging -import numpy as np -import pandas as pd -import sys -from ms2pip.ms2pipC import MS2PIP -from pyopenms import IdXMLFile, ModificationsDB - - -# initate logger -console = logging.StreamHandler() -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("MS2pip prediction") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def parse_idxml(path: str) -> tuple[list, list]: - """ - Parse idXML file and return PeptideIdentification and ProteinIdentification objects. - - :param path: path to idXML file - :type path: str - :return: ProteinIdentification and PeptideIdentification objects - :rtype: (list, list) - """ - protein_ids = [] - peptide_ids = [] - IdXMLFile().load(path, protein_ids, peptide_ids) - - return protein_ids, peptide_ids - - -def peptide_ids_to_peprec_dataframe(peptide_ids: list, hit_idx: int = 0) -> pd.DataFrame: - """ - All the peptide identifications are parsed into a DataFrame in the style of - a PEPREC file (https://github.com/compomics/ms2pip#peprec-file). - - :param peptide_ids: List containing PeptideIdentification - :type peptide_ids: list - :param hit_idx: hit index to generate a peprec - :type hit_idx: int - :return: peprec pandas dataframe - :rtype: pd.DataFrame - """ - - columns = ["spec_id", "modifications", "peptide", "charge"] - data = [] - spectrum_reference_to_seq = {} - - for peptide_id in peptide_ids: - if len(peptide_id.getHits()) <= hit_idx: - continue - hit = peptide_id.getHits()[hit_idx] - spectrum_reference = peptide_id.getMetaValue("spectrum_reference") - - charge = hit.getCharge() - sequence = hit.getSequence() - unmodified_sequence = sequence.toUnmodifiedString() - - spectrum_reference_to_seq[spectrum_reference] = str(sequence) - - hit_mods = [] - for pos in range(0, sequence.size()): - residue = sequence.getResidue(pos) - if residue.isModified(): - hit_mods.append("|".join([str(pos + 1), residue.getModificationName()])) - if hit_mods == []: - modifications = "-" - else: - modifications = "|".join(hit_mods) - - data.append([spectrum_reference, modifications, unmodified_sequence, charge]) - - return pd.DataFrame(data, columns=columns), spectrum_reference_to_seq - - -def get_complete_spectrum_correlation(df_ms2pip_output: pd.DataFrame, method: str) -> pd.DataFrame: - """ - Get correlation coefficient for each predicted spectrum vs the measured one - - :param df_ms2pip_output: pandas dataframe of the ms2pip output with individual ion prediction values and DeepLC RT prediction - :type hit_idx: pd.DataFrame - :return: dict {: , : {}, ... } - :rtype: pd.DataFrame - """ - scannr_to_total_corr = {} - grouped_spec = df_ms2pip_output.groupby("spec_id") - correlations_spec = grouped_spec[["prediction", "target"]].corr(method=method) - - for group, corr in correlations_spec.groupby(level=[0, 1]): - correlation_value = corr.iloc[0, 1] - spec_id = group[0] - if group[1] == "prediction": - if np.isnan(correlation_value): - correlation_value = 0 - scannr_to_total_corr[spec_id] = correlation_value - - data = { - "ScanNr": scannr_to_total_corr.keys(), - "ion_corr": scannr_to_total_corr.values(), - } - df = pd.DataFrame.from_dict(data) - - return df - - -def generate_params_config( - fixed_modifications: list, - variable_modifications: list, - model_name: str, - fragment_error: float, -) -> dict: - """ - Generate the MS2PIP configuration file. - - :param fixed_modifications: List of fixed modifications to consider - :type fixed_modifications: list - :param modifications: List of modifications to consider - :type modifications: list - :param model_name: Name of the model to use - :type model_name: str - :param fragment_error: Fragment error to use - :type fragment_error: float - :return: MS2PIP configuration file - :rtype: dict - """ - mods = set(fixed_modifications.strip().split(",") + variable_modifications.strip().split(",")) - # Remove empty strings - mods = [mod for mod in mods if mod] - params = { - "ms2pip": { - "ptm": [ - f"{ModificationsDB().getModification(mod).getId()},{ModificationsDB().getModification(mod).getDiffMonoMass()},opt,{ModificationsDB().getModification(mod).getOrigin()}" - for mod in mods - ], - "model": model_name, - "frag_error": fragment_error, - "out": "csv", - "sptm": [], - "gptm": [], - } - } - return params - - -@click.command() -@click.option("--input_idxml", help="input path of idXML", required=True) -@click.option("--input_mzml", help="input path of mzML", required=True) -@click.option("--output_idxml", help="output path of idXML", required=True) -@click.option( - "--num_hits", - type=click.IntRange(min=1), - default=1, - help="number of peptides hits", -) -@click.option( - "--model_name", - type=str, - help="Name of MS2pip model (https://github.com/compomics/ms2pip#specialized-prediction-models)", -) -@click.option( - "--model_path", - type=str, - help="path to MS2pip model", -) -@click.option( - "--fragment_error", - type=float, - help="Fragment mass error in Da", -) -@click.option( - "--variable_mods", - type=str, - help="List of variable modifications", -) -@click.option( - "--fixed_mods", - type=str, - help="List of fixed modifications", -) -@click.option("--add_pearson", is_flag=True, help="add pearson spectrum simliartity") -@click.option( - "--num_cpus", - type=int, - help="number of cpus to use", -) -def main( - input_idxml: str, - input_mzml: str, - output_idxml: str, - num_hits: int, - model_name: str, - model_path: str, - fragment_error: float, - variable_mods: str, - fixed_mods: str, - add_pearson: bool, - num_cpus: int, -): - LOG.info("Parse idXML") - protein_ids, peptide_ids = parse_idxml(input_idxml) - - LOG.info("Generate params file for MS2pip") - params = generate_params_config(fixed_mods, variable_mods, model_name, fragment_error) - - LOG.info("Make MS2pip predictions") - scan_nr_seq_to_corr = {} - for hit_idx in range(num_hits): # number of hits to consider - df_peprec, scan_nr_to_seq = peptide_ids_to_peprec_dataframe(peptide_ids, hit_idx) - ms2pip = MS2PIP(pep_file=df_peprec, spec_file=input_mzml, params=params, return_results=True, num_cpu=num_cpus) - predictions = ms2pip.run() - correlation_df = get_complete_spectrum_correlation(predictions, "pearson") - - for scan_nr, ion_corr in zip(correlation_df["ScanNr"], correlation_df["ion_corr"]): - sequence = scan_nr_to_seq[scan_nr] - scan_nr_seq_to_corr[(scan_nr, sequence)] = ion_corr - - LOG.info("Add correlations scores to peptide identifications") - for peptide_id in peptide_ids: - spectrum_reference = peptide_id.getMetaValue("spectrum_reference") - new_hits = [] - for hit in peptide_id.getHits(): - sequence = str(hit.getSequence()) - if (spectrum_reference, sequence) in scan_nr_seq_to_corr.keys(): - hit.setMetaValue( - "spectrum_correlation", - scan_nr_seq_to_corr[(spectrum_reference, sequence)], - ) - else: - LOG.info(f"No correlation could be computed for {str(sequence)}") - hit.setMetaValue("spectrum_correlation", 0) - new_hits.append(hit) - peptide_id.setHits(new_hits) - - LOG.info("Write idXML") - IdXMLFile().store(output_idxml, protein_ids, peptide_ids) - - return 0 - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/modules/local/deeplc.nf b/modules/local/deeplc.nf deleted file mode 100644 index 5f7ea37d..00000000 --- a/modules/local/deeplc.nf +++ /dev/null @@ -1,41 +0,0 @@ -process DEEPLC { - tag "$meta.id" - label 'process_medium' - - conda "bioconda::deeplc=2.2.0 bioconda::pyopenms=2.9.1" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' : - 'biocontainers/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' }" - - input: - tuple val(meta), path(idxml_in) - - output: - tuple val(meta), path('*.idXML'), emit: idxml - path "versions.yml", emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = idxml_in.baseName - def add_abs_rt_error = params.deeplc_add_abs_rt_error ? "--add_abs_rt_error" : "" - def add_sqr_rt_error = params.deeplc_add_sqr_rt_error ? "--add_sqr_rt_error" : "" - def add_log_rt_error = params.deeplc_add_log_rt_error ? "--add_log_rt_error" : "" - - """ - deeplc_cli.py \\ - --input $idxml_in \\ - --output ${prefix}_deeplc.idXML \\ - --calibration_mode ${params.deeplc_calibration_mode} \\ - --calibration_bins ${params.deeplc_calibration_bins} \\ - $add_abs_rt_error \\ - $add_sqr_rt_error \\ - $add_log_rt_error - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - DeepLC: \$(deeplc --version) - END_VERSIONS - """ -} diff --git a/modules/local/ms2pip.nf b/modules/local/ms2pip.nf deleted file mode 100644 index c66cb357..00000000 --- a/modules/local/ms2pip.nf +++ /dev/null @@ -1,41 +0,0 @@ -process MS2PIP { - tag "$meta.id" - label 'process_low' - - conda "bioconda::ms2pip=3.11.0 bioconda::pyopenms=2.9.1" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' : - 'biocontainers/mulled-v2-beb85d5ee68ba9251d26079ca28797d51ea3c49a:857e5e7908422b6ea5016a3c313f67087fbe2f8b-0' }" - - input: - tuple val(meta), path(idxml_in), path(mzml) - - output: - tuple val(meta), path('*.idXML'), emit: idxml - path "versions.yml", emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = idxml_in.baseName - def fragment_error = params.fragment_mass_tolerance * 2 - - """ - ms2pip_cli.py \\ - --input_idxml $idxml_in \\ - --input_mzml $mzml \\ - --output_idxml ${prefix}_ms2pip.idXML \\ - --num_hits ${params.num_hits} \\ - --model_name ${params.ms2pip_model_name} \\ - --fragment_error $fragment_error \\ - --variable_mods '${params.variable_mods}' \\ - --fixed_mods '${params.fixed_mods}' \\ - --num_cpus ${task.cpus} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - MS2PIP: \$(conda list | grep "ms2pip" | awk 'NR==2 {print \$2}') - END_VERSIONS - """ -} From c9b5b0b7d6b819dbc871953191233108603c3a65 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 12:37:46 +0000 Subject: [PATCH 010/117] fix linting --- .github/workflows/awsfulltest.yml | 3 --- CITATIONS.md | 8 +++++++- README.md | 4 ++-- assets/multiqc_config.yml | 4 ++-- 4 files changed, 11 insertions(+), 8 deletions(-) diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 31969965..69011d63 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -15,9 +15,6 @@ jobs: steps: - name: Launch workflow via tower uses: seqeralabs/action-tower-launch@v2 - # 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 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} diff --git a/CITATIONS.md b/CITATIONS.md index d2f1d683..96538f1c 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -16,24 +16,30 @@ - [Comet](https://pubmed.ncbi.nlm.nih.gov/26115965/) - > Eng JK, Hoopmann MR, Jahan TA, Egertson JD, Noble WS, MacCoss MJ. A Deeper Look into Comet—Implementation and Features. Journal of the American Society for Mass Spectrometry 26,11 1865-1874 (2015). doi: 10.1007/s13361-015-1179-x. PMID: 26115965 + > Eng JK, Hoopmann MR, Jahan TA, Egertson JD, Noble WS, MacCoss MJ. A Deeper Look into Comet—Implementation and Features. Journal of the American Society for Mass Spectrometry 26,11 1865-1874 (2015). doi: 10.1007/s13361-015-1179-x. PMID: 26115965 - [DeepLC](https://pubmed.ncbi.nlm.nih.gov/34711972/) + > Bouwmeester R, Gabriels R, Hulstaert N, Martens L, Degroeve S. DeepLC can predict retention times for peptides that carry as-yet unseen modifications. Nature Methods 18,11 1363-1369 (2021). doi:1 0.1038/s41592-021-01301-5. PMID: 34711972 - [MS²PIP](https://pubmed.ncbi.nlm.nih.gov/31028400/) + > Gabriels R, Martens L, Degroeve S. Updated MS²PIP web server delivers fast and accurate MS² peak intensity prediction for multiple fragmentation methods, instruments and labeling techniques. Nucleic Acids Res. 2019 Jul 2;47(W1):W295-W299. doi: 10.1093/nar/gkz299. PMID: 31028400; PMCID: PMC6602496. - [MS²Rescore](https://pubmed.ncbi.nlm.nih.gov/35803561/) + > Declercq A, Bouwmeester R, Hirschler A, Carapito C, Degroeve S, Martens L, Gabriels R. MS²Rescore: Data-Driven Rescoring Dramatically Boosts Immunopeptide Identification Rates. Mol Cell Proteomics. 2022 Aug;21(8):100266. doi: 10.1016/j.mcpro.2022.100266. Epub 2022 Jul 6. PMID: 35803561; PMCID: PMC9411678. - [Ionmob](https://pubmed.ncbi.nlm.nih.gov/37540201/) + > Teschner D, Gomez-Zepeda D, Declercq A, Łącki MK, Avci S, Bob K, Distler U, Michna T, Martens L, Tenzer S, Hildebrandt A. Ionmob: a Python package for prediction of peptide collisional cross-section values. Bioinformatics. 2023 Sep 2;39(9):btad486. doi: 10.1093/bioinformatics/btad486. PMID: 37540201; PMCID: PMC10521631. - [Percolator](https://pubmed.ncbi.nlm.nih.gov/31407580/) + > Halloran JT, Zhang H, Kara K, Renggli C, The M, Zhang C, Rocke DM, Käll L, Noble WS. Speeding Up Percolator. J Proteome Res. 2019 Sep 6;18(9):3353-3359. doi: 10.1021/acs.jproteome.9b00288. Epub 2019 Aug 23. PMID: 31407580; PMCID: PMC6884961. - [Mokapot](https://pubmed.ncbi.nlm.nih.gov/33596079/) + > Fondrie WE, Noble WS. mokapot: Fast and Flexible Semisupervised Learning for Peptide Detection. J Proteome Res. 2021 Apr 2;20(4):1966-1971. doi: 10.1021/acs.jproteome.0c01010. Epub 2021 Feb 17. PMID: 33596079; PMCID: PMC8022319. - [FRED2](https://pubmed.ncbi.nlm.nih.gov/27153717/) diff --git a/README.md b/README.md index 679be851..1a39e7db 100644 --- a/README.md +++ b/README.md @@ -1,7 +1,7 @@ # ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) -[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) +[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.8427707-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.8427707) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) @@ -175,7 +175,7 @@ For further information or help, don't hesitate to get in touch on the [Slack `# ## Citations -If you use nf-core/mhcquant for your analysis, please cite it using the following doi: [10.5281/zenodo.1569909](https://doi.org/10.5281/zenodo.1569909) and the corresponding manuscript: +If you use nf-core/mhcquant for your analysis, please cite it using the following doi: [10.5281/zenodo.8427707](https://doi.org/10.5281/zenodo.8427707) and the corresponding manuscript: > **MHCquant: Automated and Reproducible Data Analysis for Immunopeptidomics** > diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 04621a17..0c4c7e41 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -3,9 +3,9 @@ custom_logo_url: https://github.com/nf-core/mhcquant custom_logo_title: "nf-core/mhcquant" report_comment: > - This report has been generated by the nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-mhcquant-methods-description": order: -1000 From 8f0735234e3d1f8c766f4aecbbf0cf98879deca2 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 12:41:59 +0000 Subject: [PATCH 011/117] remove deeplc and ms2pip imports --- workflows/mhcquant.nf | 2 -- 1 file changed, 2 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index ff7751ea..0a548005 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -72,8 +72,6 @@ include { OPENMS_PEAKPICKERHIRES } from include { OPENMS_FILEFILTER } from '../modules/local/openms_filefilter' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' -include { DEEPLC } from '../modules/local/deeplc' -include { MS2PIP } from '../modules/local/ms2pip' include { MS2RESCORE } from '../modules/local/ms2rescore' include { OPENMS_IDSCORESWITCHER } from '../modules/local/openms_idscoreswitcher' From 9f2c4d3d9ff5f6cc728f3882ba664be52fc93f79 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 12:48:52 +0000 Subject: [PATCH 012/117] go back to actions/checkout@v2 --- .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 bd5f86ab..7c6cb5ba 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -58,7 +58,7 @@ jobs: tests: ["test_mokapot", "test_percolator", "test_ionannotator"] steps: - name: Check out pipeline code - uses: actions/checkout@v3 + uses: actions/checkout@v2 - name: Install Nextflow env: NXF_VER: ${{ matrix.NXF_VER }} From cc295843cef3745ac36831ec16ec8621e9fca259 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 30 Nov 2023 13:00:54 +0000 Subject: [PATCH 013/117] correct indentation --- modules/local/ms2rescore.nf | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 9ade4bf8..785cba97 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -25,11 +25,11 @@ process MS2RESCORE { """ ms2rescore_cli.py \\ - --psm_file $idxml \\ - --spectrum_path . \\ - --output_path ${prefix}.idXML \\ - --processes $task.cpus \\ - $args + --psm_file $idxml \\ + --spectrum_path . \\ + --output_path ${prefix}.idXML \\ + --processes $task.cpus \\ + $args cat <<-END_VERSIONS > versions.yml "${task.process}": From b0d2009ff727f903314facb103817a9d0fe11856 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 2 Dec 2023 17:54:00 +0000 Subject: [PATCH 014/117] rename cli argument in ms2rescore --- bin/ms2rescore_cli.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index a580ccf1..2cdc04d7 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -19,7 +19,7 @@ def parse_cli_arguments_to_config(**kwargs): for key, value in kwargs.items(): # Skip these arguments since they need to set in a nested dict of feature_generators - if key in ["ms2pip_model", "ms2_tolerance"]: + if key in ["ms2pip_model", "ms2_tolerance", "rng"]: continue elif key == "feature_generators": @@ -99,7 +99,7 @@ def rescore_idxml(input_file, output_file, config): help="Comma-separated list of feature generators to use (default: `ms2pip,deeplc`). See ms2rescore doc for further information", default="", ) -@click.option("-am", "--ms2pip_model", help="MS²PIP model (default: `Immuno-HCD`)", default="Immuno-HCD") +@click.option("-pipm", "--ms2pip_model", help="MS²PIP model (default: `Immuno-HCD`)", type=str, default="Immuno-HCD") @click.option( "-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02 ) From ffdf5a103bee6e9c02c8fe6faec32a65bc17730f Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 6 Dec 2023 00:42:01 +0000 Subject: [PATCH 015/117] filter out not supported peptidehits --- bin/ms2rescore_cli.py | 45 +++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 43 insertions(+), 2 deletions(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index 2cdc04d7..be639b85 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -6,9 +6,14 @@ import importlib.resources import json import logging +from typing import List + +import pandas as pd from ms2rescore import rescore, package_data from psm_utils.io.idxml import IdXMLReader, IdXMLWriter +from psm_utils import PSMList +import pyopenms as oms logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") @@ -63,7 +68,7 @@ def parse_cli_arguments_to_config(**kwargs): return config -def rescore_idxml(input_file, output_file, config): +def rescore_idxml(input_file, output_file, config) -> None: """Rescore PSMs in an idXML file and keep other information unchanged.""" # Read PSMs reader = IdXMLReader(input_file) @@ -72,11 +77,47 @@ def rescore_idxml(input_file, output_file, config): # Rescore rescore(config, psm_list) + # Filter out PeptideHits within PeptideIdentification(s) that could not be processed by all feature generators + peptide_ids_filtered = filter_out_artifact_psms(psm_list, reader.peptide_ids) + # Write - writer = IdXMLWriter(output_file, reader.protein_ids, reader.peptide_ids) + writer = IdXMLWriter(output_file, reader.protein_ids, peptide_ids_filtered) writer.write_file(psm_list) +def filter_out_artifact_psms( + psm_list: PSMList, peptide_ids: List[oms.PeptideIdentification] +) -> List[oms.PeptideIdentification]: + """Filter out PeptideHits that could not be processed by all feature generators""" + num_mandatory_features = max([len(psm.rescoring_features) for psm in psm_list]) + new_psm_list = PSMList(psm_list=[psm for psm in psm_list if len(psm.rescoring_features) == num_mandatory_features]) + + # get differing peptidoforms of both psm lists + psm_list_peptides = set([next(iter(psm.provenance_data.items()))[1] for psm in psm_list]) + new_psm_list_peptides = set([next(iter(psm.provenance_data.items()))[1] for psm in new_psm_list]) + not_supported_peptides = psm_list_peptides - new_psm_list_peptides + + # no need to filter if all peptides are supported + if len(not_supported_peptides) == 0: + return peptide_ids + # Create new peptide ids and filter out not supported peptides + new_peptide_ids = [] + for peptide_id in peptide_ids: + new_hits = [] + for hit in peptide_id.getHits(): + if hit.getSequence().toString() in not_supported_peptides: + continue + new_hits.append(hit) + if len(new_hits) == 0: + continue + peptide_id.setHits(new_hits) + new_peptide_ids.append(peptide_id) + logging.info( + f"Removed {len(psm_list_peptides) - len(new_psm_list_peptides)} PSMs. Peptides not supported: {not_supported_peptides}" + ) + return new_peptide_ids + + @click.command() @click.option( "-p", "--psm_file", help="Path to PSM file (PIN, mzIdentML, MaxQuant msms, X!Tandem XML, idXML)", required=True From e9a752710916eb04cc0d7e04444f4f833831510e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 7 Dec 2023 13:36:44 +0000 Subject: [PATCH 016/117] bump ms2rescore version to official release --- modules/local/ms2rescore.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 785cba97..20588197 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -2,10 +2,10 @@ process MS2RESCORE { tag "$meta.id" label 'process_high' - conda "bioconda::ms2rescore=3.0.0b1" + conda "bioconda::ms2rescore=3.0.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.0b1--pyhdfd78af_1': - 'biocontainers/ms2rescore:3.0.0b1--pyhdfd78af_1' }" + 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.0--pyhdfd78af_0': + 'biocontainers/ms2rescore:3.0.0--pyhdfd78af_0' }" input: tuple val(meta), path(idxml), path(mzml), path(fasta) From 1decec32ecdf7641b67b17a9ca57e22619b5a5d3 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 19 Dec 2023 19:05:31 +0000 Subject: [PATCH 017/117] Template update for nf-core/tools version 2.11 --- .github/CONTRIBUTING.md | 3 + .github/PULL_REQUEST_TEMPLATE.md | 1 + .github/workflows/ci.yml | 2 +- .github/workflows/fix-linting.yml | 4 +- .github/workflows/linting.yml | 12 +- .gitpod.yml | 4 +- CHANGELOG.md | 2 +- README.md | 17 +-- assets/multiqc_config.yml | 2 +- assets/slackreport.json | 2 +- conf/modules.config | 2 +- docs/usage.md | 4 +- lib/NfcoreTemplate.groovy | 32 ++--- modules.json | 6 +- .../dumpsoftwareversions/environment.yml | 7 ++ .../custom/dumpsoftwareversions/main.nf | 6 +- .../custom/dumpsoftwareversions/meta.yml | 7 +- .../dumpsoftwareversions/tests/main.nf.test | 38 ++++++ .../tests/main.nf.test.snap | 27 +++++ .../dumpsoftwareversions/tests/tags.yml | 2 + modules/nf-core/fastqc/environment.yml | 7 ++ modules/nf-core/fastqc/main.nf | 10 +- modules/nf-core/fastqc/meta.yml | 5 + modules/nf-core/fastqc/tests/main.nf.test | 109 ++++++++++++++++++ .../nf-core/fastqc/tests/main.nf.test.snap | 10 ++ modules/nf-core/fastqc/tests/tags.yml | 2 + modules/nf-core/multiqc/environment.yml | 7 ++ modules/nf-core/multiqc/main.nf | 8 +- modules/nf-core/multiqc/meta.yml | 11 +- modules/nf-core/multiqc/tests/main.nf.test | 63 ++++++++++ modules/nf-core/multiqc/tests/tags.yml | 2 + nextflow.config | 12 +- 32 files changed, 360 insertions(+), 66 deletions(-) create mode 100644 modules/nf-core/custom/dumpsoftwareversions/environment.yml create mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test create mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap create mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml create mode 100644 modules/nf-core/fastqc/environment.yml create mode 100644 modules/nf-core/fastqc/tests/main.nf.test create mode 100644 modules/nf-core/fastqc/tests/main.nf.test.snap create mode 100644 modules/nf-core/fastqc/tests/tags.yml create mode 100644 modules/nf-core/multiqc/environment.yml create mode 100644 modules/nf-core/multiqc/tests/main.nf.test create mode 100644 modules/nf-core/multiqc/tests/tags.yml diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 3b7c77be..fa2a95fe 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -27,6 +27,9 @@ If you're not used to this workflow with git, you can start with some [docs from ## Tests +You can optionally test your changes by running the pipeline locally. Then it is recommended to use the `debug` profile to +receive warnings about process selectors and other debug info. Example: `nextflow run . -profile debug,test,docker --outdir `. + 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. diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 81a85842..45a6bb17 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -19,6 +19,7 @@ Learn more about contributing: [CONTRIBUTING.md](https://github.com/nf-core/mhcq - [ ] 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 --outdir `). +- [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. - [ ] `CHANGELOG.md` is updated. diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 0d85ee51..cff69499 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -28,7 +28,7 @@ jobs: - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Install Nextflow uses: nf-core/setup-nextflow@v1 diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index 1b93fd7b..0ef08c54 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 with: token: ${{ secrets.nf_core_bot_auth_token }} @@ -24,7 +24,7 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} - - uses: actions/setup-node@v3 + - uses: actions/setup-node@v4 - name: Install Prettier run: npm install -g prettier @prettier/plugin-php diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index b8bdd214..905c58e4 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,9 +14,9 @@ jobs: EditorConfig: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - - uses: actions/setup-node@v3 + - uses: actions/setup-node@v4 - name: Install editorconfig-checker run: npm install -g editorconfig-checker @@ -27,9 +27,9 @@ jobs: Prettier: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - - uses: actions/setup-node@v3 + - uses: actions/setup-node@v4 - name: Install Prettier run: npm install -g prettier @@ -40,7 +40,7 @@ jobs: PythonBlack: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v3 + - uses: actions/checkout@v4 - name: Check code lints with Black uses: psf/black@stable @@ -71,7 +71,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@v3 + uses: actions/checkout@v4 - name: Install Nextflow uses: nf-core/setup-nextflow@v1 diff --git a/.gitpod.yml b/.gitpod.yml index 25488dcc..acf72695 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -4,7 +4,9 @@ tasks: command: | pre-commit install --install-hooks nextflow self-update - + - name: unset JAVA_TOOL_OPTIONS + command: | + unset JAVA_TOOL_OPTIONS vscode: extensions: # based on nf-core.nf-core-extensionpack - codezombiech.gitignore # Language support for .gitignore files diff --git a/CHANGELOG.md b/CHANGELOG.md index 8c796490..a985f55c 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). -## v2.4.2dev - [date] +## v2.6.0dev - [date] Initial release of nf-core/mhcquant, created with the [nf-core](https://nf-co.re/) template. diff --git a/README.md b/README.md index 6198be50..a01f50f0 100644 --- a/README.md +++ b/README.md @@ -30,11 +30,8 @@ ## Usage -:::note -If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how -to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) -with `-profile test` before running the workflow on actual data. -::: +> [!NOTE] +> If you are new to Nextflow and nf-core, please refer to [this page](https://nf-co.re/docs/usage/installation) on how to set-up Nextflow. Make sure to [test your setup](https://nf-co.re/docs/usage/introduction#how-to-run-a-pipeline) with `-profile test` before running the workflow on actual data. - + diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 5de7c251..f41e3590 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -1,5 +1,5 @@ report_comment: > - This report has been generated by the nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. For information about how to interpret these results, please see the documentation. report_section_order: diff --git a/assets/slackreport.json b/assets/slackreport.json index 7d7b07dc..22f4e605 100644 --- a/assets/slackreport.json +++ b/assets/slackreport.json @@ -3,7 +3,7 @@ { "fallback": "Plain-text summary of the attachment.", "color": "<% if (success) { %>good<% } else { %>danger<%} %>", - "author_name": "nf-core/mhcquant v${version} - ${runName}", + "author_name": "nf-core/mhcquant ${version} - ${runName}", "author_icon": "https://www.nextflow.io/docs/latest/_static/favicon.ico", "text": "<% if (success) { %>Pipeline completed successfully!<% } else { %>Pipeline completed with errors<% } %>", "fields": [ diff --git a/conf/modules.config b/conf/modules.config index 39e81386..d91c6aba 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -39,7 +39,7 @@ process { } withName: 'MULTIQC' { - ext.args = params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' + ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ path: { "${params.outdir}/multiqc" }, mode: params.publish_dir_mode, diff --git a/docs/usage.md b/docs/usage.md index b23bec34..7ed35f9c 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -20,7 +20,7 @@ You will need to create a samplesheet with information about the samples you wou The `sample` identifiers have to be the same when you have re-sequenced the same sample more than once e.g. to increase sequencing depth. The pipeline will concatenate the raw reads before performing any downstream analysis. Below is an example for the same sample sequenced across 3 lanes: -```console +```csv title="samplesheet.csv" sample,fastq_1,fastq_2 CONTROL_REP1,AEG588A1_S1_L002_R1_001.fastq.gz,AEG588A1_S1_L002_R2_001.fastq.gz CONTROL_REP1,AEG588A1_S1_L003_R1_001.fastq.gz,AEG588A1_S1_L003_R2_001.fastq.gz @@ -33,7 +33,7 @@ The pipeline will auto-detect whether a sample is single- or paired-end using th 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 +```csv title="samplesheet.csv" sample,fastq_1,fastq_2 CONTROL_REP1,AEG588A1_S1_L002_R1_001.fastq.gz,AEG588A1_S1_L002_R2_001.fastq.gz CONTROL_REP2,AEG588A2_S2_L002_R1_001.fastq.gz,AEG588A2_S2_L002_R2_001.fastq.gz diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy index 01b8653d..e248e4c3 100755 --- a/lib/NfcoreTemplate.groovy +++ b/lib/NfcoreTemplate.groovy @@ -4,6 +4,7 @@ import org.yaml.snakeyaml.Yaml import groovy.json.JsonOutput +import nextflow.extension.FilesEx class NfcoreTemplate { @@ -141,12 +142,14 @@ class NfcoreTemplate { try { if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } // Try to send HTML e-mail using sendmail + def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") + sendmail_tf.withWriter { w -> w << sendmail_html } [ 'sendmail', '-t' ].execute() << sendmail_html log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" } catch (all) { // Catch failures and try with plaintext def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] - if ( mqc_report.size() <= max_multiqc_email_size.toBytes() ) { + if ( mqc_report != null && mqc_report.size() <= max_multiqc_email_size.toBytes() ) { mail_cmd += [ '-A', mqc_report ] } mail_cmd.execute() << email_html @@ -155,14 +158,16 @@ class NfcoreTemplate { } // Write summary e-mail HTML to a file - def output_d = new File("${params.outdir}/pipeline_info/") - if (!output_d.exists()) { - output_d.mkdirs() - } - def output_hf = new File(output_d, "pipeline_report.html") + def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") output_hf.withWriter { w -> w << email_html } - def output_tf = new File(output_d, "pipeline_report.txt") + FilesEx.copyTo(output_hf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.html"); + output_hf.delete() + + // Write summary e-mail TXT to a file + def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") output_tf.withWriter { w -> w << email_txt } + FilesEx.copyTo(output_tf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.txt"); + output_tf.delete() } // @@ -227,15 +232,14 @@ class NfcoreTemplate { // Dump pipeline parameters in a json file // public static void dump_parameters(workflow, params) { - def output_d = new File("${params.outdir}/pipeline_info/") - if (!output_d.exists()) { - output_d.mkdirs() - } - def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') - def output_pf = new File(output_d, "params_${timestamp}.json") + def filename = "params_${timestamp}.json" + def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") def jsonStr = JsonOutput.toJson(params) - output_pf.text = JsonOutput.prettyPrint(jsonStr) + temp_pf.text = JsonOutput.prettyPrint(jsonStr) + + FilesEx.copyTo(temp_pf.toPath(), "${params.outdir}/pipeline_info/params_${timestamp}.json") + temp_pf.delete() } // diff --git a/modules.json b/modules.json index f666dc3a..b6219650 100644 --- a/modules.json +++ b/modules.json @@ -7,17 +7,17 @@ "nf-core": { "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", "installed_by": ["modules"] }, "fastqc": { "branch": "master", - "git_sha": "bd8092b67b5103bdd52e300f75889442275c3117", + "git_sha": "65ad3e0b9a4099592e1102e92e10455dc661cf53", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "911696ea0b62df80e900ef244d7867d177971f73", + "git_sha": "4ab13872435962dadc239979554d13709e20bf29", "installed_by": ["modules"] } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml new file mode 100644 index 00000000..f0c63f69 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -0,0 +1,7 @@ +name: custom_dumpsoftwareversions +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::multiqc=1.17 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index ebc87273..7685b33c 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -2,10 +2,10 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { label 'process_single' // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container - conda "bioconda::multiqc=1.14" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' : - 'biocontainers/multiqc:1.14--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : + 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml index c32657de..5f15a5fd 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/meta.yml @@ -1,4 +1,4 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: custom_dumpsoftwareversions description: Custom module used to dump software versions within the nf-core pipeline template keywords: @@ -16,7 +16,6 @@ input: type: file description: YML file containing software versions pattern: "*.yml" - output: - yml: type: file @@ -30,7 +29,9 @@ output: type: file description: File containing software versions pattern: "versions.yml" - authors: - "@drpatelh" - "@grst" +maintainers: + - "@drpatelh" + - "@grst" diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test new file mode 100644 index 00000000..eec1db10 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test @@ -0,0 +1,38 @@ +nextflow_process { + + name "Test Process CUSTOM_DUMPSOFTWAREVERSIONS" + script "../main.nf" + process "CUSTOM_DUMPSOFTWAREVERSIONS" + tag "modules" + tag "modules_nfcore" + tag "custom" + tag "dumpsoftwareversions" + tag "custom/dumpsoftwareversions" + + test("Should run without failures") { + when { + process { + """ + def tool1_version = ''' + TOOL1: + tool1: 0.11.9 + '''.stripIndent() + + def tool2_version = ''' + TOOL2: + tool2: 1.9 + '''.stripIndent() + + input[0] = Channel.of(tool1_version, tool2_version).collectFile() + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap new file mode 100644 index 00000000..4274ed57 --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap @@ -0,0 +1,27 @@ +{ + "Should run without failures": { + "content": [ + { + "0": [ + "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" + ], + "1": [ + "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" + ], + "2": [ + "versions.yml:md5,3843ac526e762117eedf8825b40683df" + ], + "mqc_yml": [ + "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" + ], + "versions": [ + "versions.yml:md5,3843ac526e762117eedf8825b40683df" + ], + "yml": [ + "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" + ] + } + ], + "timestamp": "2023-11-03T14:43:22.157011" + } +} diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml b/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml new file mode 100644 index 00000000..405aa24a --- /dev/null +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml @@ -0,0 +1,2 @@ +custom/dumpsoftwareversions: + - modules/nf-core/custom/dumpsoftwareversions/** diff --git a/modules/nf-core/fastqc/environment.yml b/modules/nf-core/fastqc/environment.yml new file mode 100644 index 00000000..1787b38a --- /dev/null +++ b/modules/nf-core/fastqc/environment.yml @@ -0,0 +1,7 @@ +name: fastqc +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::fastqc=0.12.1 diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf index 249f9064..9e19a74c 100644 --- a/modules/nf-core/fastqc/main.nf +++ b/modules/nf-core/fastqc/main.nf @@ -2,10 +2,10 @@ process FASTQC { tag "$meta.id" label 'process_medium' - conda "bioconda::fastqc=0.11.9" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/fastqc:0.11.9--0' : - 'biocontainers/fastqc:0.11.9--0' }" + 'https://depot.galaxyproject.org/singularity/fastqc:0.12.1--hdfd78af_0' : + 'biocontainers/fastqc:0.12.1--hdfd78af_0' }" input: tuple val(meta), path(reads) @@ -37,7 +37,7 @@ process FASTQC { cat <<-END_VERSIONS > versions.yml "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + fastqc: \$( fastqc --version | sed '/FastQC v/!d; s/.*v//' ) END_VERSIONS """ @@ -49,7 +49,7 @@ process FASTQC { cat <<-END_VERSIONS > versions.yml "${task.process}": - fastqc: \$( fastqc --version | sed -e "s/FastQC v//g" ) + fastqc: \$( fastqc --version | sed '/FastQC v/!d; s/.*v//' ) END_VERSIONS """ } diff --git a/modules/nf-core/fastqc/meta.yml b/modules/nf-core/fastqc/meta.yml index 4da5bb5a..ee5507e0 100644 --- a/modules/nf-core/fastqc/meta.yml +++ b/modules/nf-core/fastqc/meta.yml @@ -50,3 +50,8 @@ authors: - "@grst" - "@ewels" - "@FelixKrueger" +maintainers: + - "@drpatelh" + - "@grst" + - "@ewels" + - "@FelixKrueger" diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test new file mode 100644 index 00000000..b9e8f926 --- /dev/null +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -0,0 +1,109 @@ +nextflow_process { + + name "Test Process FASTQC" + script "../main.nf" + process "FASTQC" + tag "modules" + tag "modules_nfcore" + tag "fastqc" + + test("Single-Read") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = [ + [ id: 'test', single_end:true ], + [ + file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) + ] + ] + """ + } + } + + then { + assertAll ( + { assert process.success }, + // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. + // looks like this:
Mon 2 Oct 2023
test.gz
+ // https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 + { assert process.out.html.get(0).get(1) ==~ ".*/test_fastqc.html" }, + { assert path(process.out.html.get(0).get(1)).getText().contains("File typeConventional base calls") }, + { assert snapshot(process.out.versions).match("versions") }, + { assert process.out.zip.get(0).get(1) ==~ ".*/test_fastqc.zip" } + ) + } + } +// TODO +// // +// // Test with paired-end data +// // +// workflow test_fastqc_paired_end { +// input = [ +// [id: 'test', single_end: false], // meta map +// [ +// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true) +// ] +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with interleaved data +// // +// workflow test_fastqc_interleaved { +// input = [ +// [id: 'test', single_end: false], // meta map +// file(params.test_data['sarscov2']['illumina']['test_interleaved_fastq_gz'], checkIfExists: true) +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with bam data +// // +// workflow test_fastqc_bam { +// input = [ +// [id: 'test', single_end: false], // meta map +// file(params.test_data['sarscov2']['illumina']['test_paired_end_sorted_bam'], checkIfExists: true) +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with multiple samples +// // +// workflow test_fastqc_multiple { +// input = [ +// [id: 'test', single_end: false], // meta map +// [ +// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test2_1_fastq_gz'], checkIfExists: true), +// file(params.test_data['sarscov2']['illumina']['test2_2_fastq_gz'], checkIfExists: true) +// ] +// ] + +// FASTQC ( input ) +// } + +// // +// // Test with custom prefix +// // +// workflow test_fastqc_custom_prefix { +// input = [ +// [ id:'mysample', single_end:true ], // meta map +// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) +// ] + +// FASTQC ( input ) +// } +} diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap new file mode 100644 index 00000000..636a32ce --- /dev/null +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -0,0 +1,10 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "timestamp": "2023-10-09T23:40:54+0000" + } +} \ No newline at end of file diff --git a/modules/nf-core/fastqc/tests/tags.yml b/modules/nf-core/fastqc/tests/tags.yml new file mode 100644 index 00000000..7834294b --- /dev/null +++ b/modules/nf-core/fastqc/tests/tags.yml @@ -0,0 +1,2 @@ +fastqc: + - modules/nf-core/fastqc/** diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml new file mode 100644 index 00000000..bc0bdb5b --- /dev/null +++ b/modules/nf-core/multiqc/environment.yml @@ -0,0 +1,7 @@ +name: multiqc +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::multiqc=1.18 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 1fc387be..00cc48d2 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -1,10 +1,10 @@ process MULTIQC { label 'process_single' - conda "bioconda::multiqc=1.14" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.14--pyhdfd78af_0' : - 'biocontainers/multiqc:1.14--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.18--pyhdfd78af_0' : + 'biocontainers/multiqc:1.18--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -25,12 +25,14 @@ process MULTIQC { def args = task.ext.args ?: '' def config = multiqc_config ? "--config $multiqc_config" : '' def extra_config = extra_multiqc_config ? "--config $extra_multiqc_config" : '' + def logo = multiqc_logo ? /--cl-config 'custom_logo: "${multiqc_logo}"'/ : '' """ multiqc \\ --force \\ $args \\ $config \\ $extra_config \\ + $logo \\ . cat <<-END_VERSIONS > versions.yml diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index f93b5ee5..f1aa660e 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,5 +1,5 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/yaml-schema.json -name: MultiQC +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json +name: multiqc description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: - QC @@ -13,7 +13,6 @@ tools: homepage: https://multiqc.info/ documentation: https://multiqc.info/docs/ licence: ["GPL-3.0-or-later"] - input: - multiqc_files: type: file @@ -31,7 +30,6 @@ input: type: file description: Optional logo file for MultiQC pattern: "*.{png}" - output: - report: type: file @@ -54,3 +52,8 @@ authors: - "@bunop" - "@drpatelh" - "@jfy133" +maintainers: + - "@abhi18av" + - "@bunop" + - "@drpatelh" + - "@jfy133" diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test new file mode 100644 index 00000000..c2dad217 --- /dev/null +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -0,0 +1,63 @@ +nextflow_process { + + name "Test Process MULTIQC" + script "../main.nf" + process "MULTIQC" + tag "modules" + tag "modules_nfcore" + tag "multiqc" + + test("MULTIQC: FASTQC") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = [] + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.report.get(0)).exists() }, + { assert path(process.out.data.get(0)).exists() }, + { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + ) + } + + } + + test("MULTIQC: FASTQC and a config file") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = Channel.of(file("https://github.com/nf-core/tools/raw/dev/nf_core/pipeline-template/assets/multiqc_config.yml", checkIfExists: true)) + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.report.get(0)).exists() }, + { assert path(process.out.data.get(0)).exists() }, + { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + ) + } + + } +} diff --git a/modules/nf-core/multiqc/tests/tags.yml b/modules/nf-core/multiqc/tests/tags.yml new file mode 100644 index 00000000..bea6c0d3 --- /dev/null +++ b/modules/nf-core/multiqc/tests/tags.yml @@ -0,0 +1,2 @@ +multiqc: + - modules/nf-core/multiqc/** diff --git a/nextflow.config b/nextflow.config index 5d728d75..9c4a791c 100644 --- a/nextflow.config +++ b/nextflow.config @@ -14,7 +14,7 @@ params { input = null // References genome = null - igenomes_base = 's3://ngi-igenomes/igenomes' + igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false @@ -82,6 +82,7 @@ profiles { dumpHashes = true process.beforeScript = 'echo $HOSTNAME' cleanup = false + nextflow.enable.configProcessNamesValidation = true } conda { conda.enabled = true @@ -104,13 +105,13 @@ profiles { } docker { docker.enabled = true - docker.userEmulation = true conda.enabled = false singularity.enabled = false podman.enabled = false shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false + runOptions = '-u $(id -u):$(id -g)' } arm { docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' @@ -181,7 +182,7 @@ singularity.registry = 'quay.io' // Nextflow plugins plugins { - id 'nf-validation' // Validation of pipeline parameters and creation of an input channel from a sample sheet + id 'nf-validation@1.1.3' // Validation of pipeline parameters and creation of an input channel from a sample sheet } // Load igenomes.config if required @@ -204,6 +205,9 @@ env { // Capture exit codes from upstream processes when piping process.shell = ['/bin/bash', '-euo', 'pipefail'] +// Disable process selector warnings by default. Use debug profile to enable warnings. +nextflow.enable.configProcessNamesValidation = false + def trace_timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') timeline { enabled = true @@ -229,7 +233,7 @@ manifest { description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '2.4.2dev' + version = '2.6.0dev' doi = '' } From ed71e896daa23c6fe14cdb48954c3cb93f5ec230 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 20 Dec 2023 15:58:13 +0000 Subject: [PATCH 018/117] Template update for nf-core/tools version 2.11.1 --- .../{release-announcments.yml => release-announcements.yml} | 0 nextflow.config | 4 ++-- 2 files changed, 2 insertions(+), 2 deletions(-) rename .github/workflows/{release-announcments.yml => release-announcements.yml} (100%) diff --git a/.github/workflows/release-announcments.yml b/.github/workflows/release-announcements.yml similarity index 100% rename from .github/workflows/release-announcments.yml rename to .github/workflows/release-announcements.yml diff --git a/nextflow.config b/nextflow.config index 9c4a791c..bd7fe05a 100644 --- a/nextflow.config +++ b/nextflow.config @@ -111,10 +111,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - runOptions = '-u $(id -u):$(id -g)' + docker.runOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { singularity.enabled = true From dc3403bdbc35225c5e3d8b08f9738304c5d81f02 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 3 Jan 2024 11:43:04 +0000 Subject: [PATCH 019/117] expose deeplc calibration set size param --- bin/ms2rescore_cli.py | 9 ++++++--- nextflow.config | 1 + nextflow_schema.json | 6 ++++++ 3 files changed, 13 insertions(+), 3 deletions(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index be639b85..e8b2922f 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -18,13 +18,13 @@ logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") -def parse_cli_arguments_to_config(**kwargs): +def parse_cli_arguments_to_config(kwargs): """Update default MS²Rescore config with CLI arguments""" config = json.load(importlib.resources.open_text(package_data, "config_default.json")) for key, value in kwargs.items(): # Skip these arguments since they need to set in a nested dict of feature_generators - if key in ["ms2pip_model", "ms2_tolerance", "rng"]: + if key in ["ms2pip_model", "ms2_tolerance", "rng", "calibration_set_size"]: continue elif key == "feature_generators": @@ -39,7 +39,9 @@ def parse_cli_arguments_to_config(**kwargs): "ms2_tolerance": kwargs["ms2_tolerance"], } if "deeplc" in feature_generators: - config["ms2rescore"]["feature_generators"]["deeplc"] = {"deeplc_retrain": False} + config["ms2rescore"]["feature_generators"]["deeplc"] = { + "deeplc_retrain": False, + "calibration_set_size": kwargs["calibration_set_size"]} if "maxquant" in feature_generators: config["ms2rescore"]["feature_generators"]["maxquant"] = {} if "ionmob" in feature_generators: @@ -144,6 +146,7 @@ def filter_out_artifact_psms( @click.option( "-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02 ) +@click.option("-cs", "--calibration_set_size", help="Percentage of number of calibration set for DeepLC (default: `0.15`)", default=0.15) @click.option("-re", "--rescoring_engine", help="Either mokapot or percolator (default: `mokapot`)", default="mokapot") @click.option( "-rng", "--rng", help="Seed for mokapot's random number generator (default: `4711`)", type=int, default=4711 diff --git a/nextflow.config b/nextflow.config index b08086d1..d1b9b561 100644 --- a/nextflow.config +++ b/nextflow.config @@ -73,6 +73,7 @@ params { rescoring_engine = 'percolator' feature_generators = 'deeplc,ms2pip' ms2pip_model = 'Immuno-HCD' + deeplc_calibration_set_size = 0.15 // MultiQC options skip_multiqc = false diff --git a/nextflow_schema.json b/nextflow_schema.json index 1581b689..14b93e22 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -296,6 +296,12 @@ "default": "Immuno-HCD", "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." }, + "deeplc_calibration_set_size": { + "type": "number", + "fa_icon": "fas fa-file-code", + "default": 0.15, + "description": "Specify the number or percentage of PSMs that should be used for calibration of the deeplc model." + }, "refine_fdr_on_predicted_subset": { "type": "boolean", "fa_icon": "fas fa-arrows-repeat", From 848ac8a4d5544a8dce82ab20aa20768fa74dc3a2 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 3 Jan 2024 12:42:39 +0000 Subject: [PATCH 020/117] test multiple fixed and variable mods --- conf/test_full.config | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/conf/test_full.config b/conf/test_full.config index 17eef6c3..fe8d212c 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -18,4 +18,8 @@ params { fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/sample_sheet_full.tsv' + // Test multiple modifications + fixed_mods = 'Oxidation (M),Carbamidomethyl (C)' + variable_mods = 'Oxidation (M),Carbamidomethyl (C)' + } From 1c092c497cdb96f74045a85b3990a8ce68996ffe Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 3 Jan 2024 13:34:56 +0000 Subject: [PATCH 021/117] fix multiple decoy db generation if only one is given --- CHANGELOG.md | 4 ++++ workflows/mhcquant.nf | 49 ++++++++++++++++++++++++------------------- 2 files changed, 32 insertions(+), 21 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index ed41acab..4aaba056 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -9,6 +9,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Adding MS²Rescore module with the underlying python CLI [#288](https://github.com/nf-core/mhcquant/issues/288) +### `Fixed` + +- Create only one decoy database [#287](https://github.com/nf-core/mhcquant/issues/287) + ### `Deprecated` - Removed MS²PIP and DeepLC modules. These feature generators are now called via the MS²Rescore framework diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 0a548005..534c76be 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -17,7 +17,7 @@ WorkflowMhcquant.initialise(params, log) // Input/output options if (params.input) { sample_sheet = file(params.input) } -if (params.fasta) { params.fasta = params.fasta } +if (params.fasta) { params.fasta = params.fasta } // MHC affinity prediction if (params.predict_class_1 || params.predict_class_2) { @@ -152,32 +152,32 @@ workflow MHCQUANT { // Input fasta file Channel.fromPath(params.fasta) - .combine(INPUT_CHECK.out.ms_runs) - .map{ fasta, meta, ms_file -> [meta.subMap('id', 'sample', 'condition'), fasta] } - .ifEmpty { exit 1, "params.fasta was empty - no input file supplied" } - .set { input_fasta } + .map{ fasta -> [[id:fasta.getBaseName()], fasta] } + .ifEmpty { error ("params.fasta was empty - no input file supplied") } + .set { fasta_file } // // SUBWORKFLOW: Include protein information // - if (params.include_proteins_from_vcf) { - // Include the proteins from the vcf file to the fasta file - INCLUDE_PROTEINS(input_fasta) - ch_versions = ch_versions.mix(INCLUDE_PROTEINS.out.versions.ifEmpty(null)) - ch_fasta_file = INCLUDE_PROTEINS.out.ch_fasta_file - ch_vcf_from_sheet = INCLUDE_PROTEINS.out.ch_vcf_from_sheet - } else { - ch_fasta_file = input_fasta - ch_vcf_from_sheet = Channel.empty() - } - + // TODO: Temporary disabled because of outdated vcf parsing + //if (params.include_proteins_from_vcf) { + // // Include the proteins from the vcf file to the fasta file + // INCLUDE_PROTEINS(fasta_file) + // ch_versions = ch_versions.mix(INCLUDE_PROTEINS.out.versions) + // ch_fasta_file = INCLUDE_PROTEINS.out.ch_fasta_file + // ch_vcf_from_sheet = INCLUDE_PROTEINS.out.ch_vcf_from_sheet + //} else { + // ch_fasta_file = fasta_file + // ch_vcf_from_sheet = Channel.empty() + //} if (!params.skip_decoy_generation) { // Generate reversed decoy database - OPENMS_DECOYDATABASE(ch_fasta_file) - ch_versions = ch_versions.mix(OPENMS_DECOYDATABASE.out.versions.ifEmpty(null)) + OPENMS_DECOYDATABASE(fasta_file) + ch_versions = ch_versions.mix(OPENMS_DECOYDATABASE.out.versions) ch_decoy_db = OPENMS_DECOYDATABASE.out.decoy + .map{ meta, fasta -> [fasta] } } else { - ch_decoy_db = ch_fasta_file + ch_decoy_db = fasta_file.map{ meta, fasta -> [fasta] } } // If mzml files are specified, they are encapsulated in a list [meta, [mzml]]. We need to extract the path for grouping later @@ -211,10 +211,17 @@ workflow MHCQUANT { } // Run comet database search - OPENMS_COMETADAPTER(ch_clean_mzml_file.join(ch_decoy_db, remainder:true)) + // TODO: Fix accordingly with vcf parsing + //if (params.include_proteins_from_vcf) { + // OPENMS_COMETADAPTER(ch_clean_mzml_file.join(ch_decoy_db, remainder:true)) + //} else { + // OPENMS_COMETADAPTER(ch_clean_mzml_file.combine(ch_fasta_file.map{ meta, fasta -> [fasta] })) + //} + OPENMS_COMETADAPTER(ch_clean_mzml_file.combine(ch_decoy_db)) + ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions) // Index decoy and target hits - OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.join(ch_decoy_db)) + OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.combine(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) // Save indexed runs for later use to keep meta-run information. Sort based on file id From d42daa6e8b0180d21bae6188b381c0117b9e39d8 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 3 Jan 2024 14:14:38 +0000 Subject: [PATCH 022/117] fix doi in nextflow.config --- nextflow.config | 4 ---- 1 file changed, 4 deletions(-) diff --git a/nextflow.config b/nextflow.config index 3c85c93e..28af4609 100644 --- a/nextflow.config +++ b/nextflow.config @@ -287,11 +287,7 @@ manifest { mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' version = '2.6.0dev' -<<<<<<< HEAD doi = '10.1021/acs.jproteome.9b00313' -======= - doi = '' ->>>>>>> ed71e896daa23c6fe14cdb48954c3cb93f5ec230 } // Load modules.config for DSL2 module specific options From 99a9555d347ef2d2a46065cc02f86a7efe457aad Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 3 Jan 2024 14:42:23 +0000 Subject: [PATCH 023/117] bump module versions --- modules/local/openms_cometadapter.nf | 6 +++--- modules/local/openms_decoydatabase.nf | 6 +++--- modules/local/openms_falsediscoveryrate.nf | 6 +++--- modules/local/openms_featurefinderidentification.nf | 6 +++--- modules/local/openms_featurelinkerunlabeledkd.nf | 6 +++--- modules/local/openms_filefilter.nf | 6 +++--- modules/local/openms_idconflictresolver.nf | 6 +++--- modules/local/openms_idfilter.nf | 6 +++--- modules/local/openms_idmerger.nf | 6 +++--- modules/local/openms_idripper.nf | 6 +++--- modules/local/openms_idscoreswitcher.nf | 6 +++--- modules/local/openms_mapaligneridentification.nf | 6 +++--- modules/local/openms_maprttransformer.nf | 6 +++--- modules/local/openms_mztabexporter.nf | 6 +++--- modules/local/openms_peakpickerhires.nf | 6 +++--- modules/local/openms_peptideindexer.nf | 6 +++--- modules/local/openms_percolatoradapter.nf | 6 +++--- modules/local/openms_psmfeatureextractor.nf | 6 +++--- modules/local/openms_textexporter.nf | 6 +++--- modules/local/pyopenms_idfilter.nf | 6 +++--- modules/local/pyopenms_ionannotator.nf | 2 +- modules/local/thermorawfileparser.nf | 6 +++--- 22 files changed, 64 insertions(+), 64 deletions(-) diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index d3f000d0..1c3c41d2 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -2,10 +2,10 @@ process OPENMS_COMETADAPTER { tag "$meta.id" label 'process_high' - conda "bioconda::openms-thirdparty=3.0.0" + conda "bioconda::openms-thirdparty=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : - 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.1.0--h9ee0642_3' : + 'biocontainers/openms-thirdparty:3.1.0--h9ee0642_3' }" input: tuple val(meta), path(mzml), path(fasta) diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf index 6994057f..2d96b3b8 100644 --- a/modules/local/openms_decoydatabase.nf +++ b/modules/local/openms_decoydatabase.nf @@ -2,10 +2,10 @@ process OPENMS_DECOYDATABASE { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(fasta) diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf index 048dda8b..6ebf48a1 100644 --- a/modules/local/openms_falsediscoveryrate.nf +++ b/modules/local/openms_falsediscoveryrate.nf @@ -2,10 +2,10 @@ process OPENMS_FALSEDISCOVERYRATE { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxml) diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index bbdfb26d..66bd2383 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -2,10 +2,10 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { tag "$meta.id" label 'process_medium' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(mzml), path(id_int), path(id_ext) diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 2765836a..32f1c4df 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -2,10 +2,10 @@ process OPENMS_FEATURELINKERUNLABELEDKD { tag "$meta.id" label 'process_single' - conda "bioconda::openms-thirdparty=3.0.0" + conda "bioconda::openms-thirdparty=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : - 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.1.0--h9ee0642_3' : + 'biocontainers/openms-thirdparty:3.1.0--h9ee0642_3' }" input: tuple val(meta), path(features) diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index e526e959..cf49a384 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -2,10 +2,10 @@ process OPENMS_FILEFILTER { tag "$meta.id" label 'process_low' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(mzml) diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index 7a1f795f..fdab11d3 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -2,10 +2,10 @@ process OPENMS_IDCONFLICTRESOLVER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(consensus) diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf index ed8dcf72..21b8ab18 100644 --- a/modules/local/openms_idfilter.nf +++ b/modules/local/openms_idfilter.nf @@ -2,10 +2,10 @@ process OPENMS_IDFILTER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxml), val(peptide_filter) diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf index 740ecfcf..bf8bba47 100644 --- a/modules/local/openms_idmerger.nf +++ b/modules/local/openms_idmerger.nf @@ -2,10 +2,10 @@ process OPENMS_IDMERGER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxmls) diff --git a/modules/local/openms_idripper.nf b/modules/local/openms_idripper.nf index 64d3631c..f0bcc633 100644 --- a/modules/local/openms_idripper.nf +++ b/modules/local/openms_idripper.nf @@ -2,10 +2,10 @@ process OPENMS_IDRIPPER { tag "${meta.id}" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(merged_idxml) diff --git a/modules/local/openms_idscoreswitcher.nf b/modules/local/openms_idscoreswitcher.nf index 9d0f1b03..a7838cc7 100644 --- a/modules/local/openms_idscoreswitcher.nf +++ b/modules/local/openms_idscoreswitcher.nf @@ -2,10 +2,10 @@ process OPENMS_IDSCORESWITCHER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxml), path(whitelist) diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index 550f59d2..6925578a 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -2,10 +2,10 @@ process OPENMS_MAPALIGNERIDENTIFICATION { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxmls) diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index afe6d007..dde7ef1d 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -2,10 +2,10 @@ process OPENMS_MAPRTTRANSFORMER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(alignment_file), path(trafoxml) diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index 16056675..3b42a424 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -2,10 +2,10 @@ process OPENMS_MZTABEXPORTER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(in_file) diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf index e8ca0afa..957f6e2d 100644 --- a/modules/local/openms_peakpickerhires.nf +++ b/modules/local/openms_peakpickerhires.nf @@ -2,10 +2,10 @@ process OPENMS_PEAKPICKERHIRES { tag "$meta.id" label 'process_medium' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(mzml) diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 48a21cd6..145f409f 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -2,10 +2,10 @@ process OPENMS_PEPTIDEINDEXER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxml), path(fasta) diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index b45e41cc..a155dccc 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -2,10 +2,10 @@ process OPENMS_PERCOLATORADAPTER { tag "$meta.id" label 'process_low' - conda "bioconda::openms-thirdparty=3.0.0" + conda "bioconda::openms-thirdparty=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.0.0--h9ee0642_1' : - 'biocontainers/openms-thirdparty:3.0.0--h9ee0642_1' }" + 'https://depot.galaxyproject.org/singularity/openms-thirdparty:3.1.0--h9ee0642_3' : + 'biocontainers/openms-thirdparty:3.1.0--h9ee0642_3' }" input: tuple val(meta), path(merged_with_features) diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index d71fbac2..b29cf3e6 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -2,10 +2,10 @@ process OPENMS_PSMFEATUREEXTRACTOR { tag "$meta.id" label 'process_low' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxml), path(feature_file) diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index fc16d59e..dce93046 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -2,10 +2,10 @@ process OPENMS_TEXTEXPORTER { tag "$meta.id" label 'process_single' - conda "bioconda::openms=3.0.0" + conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'quay.io/biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(file) diff --git a/modules/local/pyopenms_idfilter.nf b/modules/local/pyopenms_idfilter.nf index c4fb4698..64531083 100644 --- a/modules/local/pyopenms_idfilter.nf +++ b/modules/local/pyopenms_idfilter.nf @@ -2,10 +2,10 @@ process PYOPENMS_IDFILTER { tag "$meta.id" label 'process_single' - conda "bioconda::pyopenms=3.0.0" + conda "bioconda::pyopenms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/pyopenms:3.0.0--py311h9b8898c_0' : - 'biocontainers/pyopenms:3.0.0--py311h9b8898c_0' }" + 'https://depot.galaxyproject.org/singularity/pyopenms:3.1.0--py311h9b8898c_0' : + 'biocontainers/pyopenms:3.1.0--py311h9b8898c_0' }" input: tuple val(meta), path(idxml), path(whitelist) diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index d2f4964e..944c47b8 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -2,7 +2,7 @@ process PYOPENMS_IONANNOTATOR { tag "$meta.id" label 'process_high' - conda "bioconda::pyopenms=3.0.0" + conda "bioconda::pyopenms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? 'https://depot.galaxyproject.org/singularity/pyopenms:3.0.0--py311h9b8898c_0' : 'biocontainers/pyopenms:3.0.0--py311h9b8898c_0' }" diff --git a/modules/local/thermorawfileparser.nf b/modules/local/thermorawfileparser.nf index 8385a33c..05ae988a 100644 --- a/modules/local/thermorawfileparser.nf +++ b/modules/local/thermorawfileparser.nf @@ -2,10 +2,10 @@ process THERMORAWFILEPARSER { tag "$meta.id" label 'process_low' - conda "bioconda::thermorawfileparser=1.4.2" + conda "bioconda::thermorawfileparser=1.4.3" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.2--ha8f3691_0' : - 'biocontainers/thermorawfileparser:1.4.2--ha8f3691_0' }" + 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.3--ha8f3691_0' : + 'biocontainers/thermorawfileparser:1.4.3--ha8f3691_0' }" input: tuple val(meta), path(rawfile) From 8662ea506a334d42c8c6db96e2d2e2a3aa8eec56 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 3 Jan 2024 14:43:03 +0000 Subject: [PATCH 024/117] prettier --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index d6bdb7b6..db04e223 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -4,6 +4,7 @@ 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). ## v2.6.0dev - [date] + ### `Added` - Adding MS²Rescore module with the underlying python CLI [#288](https://github.com/nf-core/mhcquant/issues/288) From 00dd0b21def2382d5196cbd77ae54715f5ed2c01 Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Wed, 3 Jan 2024 16:23:10 +0100 Subject: [PATCH 025/117] Update docs/usage.md Co-authored-by: Mark Polster <58596435+mapo9@users.noreply.github.com> --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 6cf04f72..23743b78 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -17,7 +17,7 @@ You will need to create a samplesheet with information about the samples you wou 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: -```csv title="samplesheet.tsv +```tsv title="samplesheet.tsv ID Sample Condition ReplicateFileName 1 WT A /path/to/MS/files/WT_A1.raw 2 WT A /path/to/MS/files/WT_A2.raw From be7396ffde48f1d1158f167fdd9b20f4b7640fad Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Wed, 3 Jan 2024 16:25:14 +0100 Subject: [PATCH 026/117] Update README.md --- README.md | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 8cc918de..c688abcb 100644 --- a/README.md +++ b/README.md @@ -34,9 +34,8 @@ On release, automated continuous integration tests run the pipeline on a full-si First, prepare a samplesheet with your input data that looks as follows: -`samplesheet.tsv`: - -```csv title="samplesheet.tsv +`samplesheet.tsv` +```tsv title="samplesheet.tsv ID Sample Condition ReplicateFileName 1 msrun tumor /path/to/msrun.raw|mzML|d ``` From 97a6258638e3a95e96f5f78a153618a3502c0398 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 4 Jan 2024 12:25:37 +0000 Subject: [PATCH 027/117] change docker runOptions: ms2rescore container has no non-root home directoy --- nextflow.config | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/nextflow.config b/nextflow.config index 28af4609..0827ed1f 100644 --- a/nextflow.config +++ b/nextflow.config @@ -167,10 +167,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - docker.runOptions = '-u $(id -u):$(id -g)' + docker.runOptions = '' } arm { - docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '--platform=linux/amd64' } singularity { singularity.enabled = true From 0d00b1460866cdc5ec20071481a9abe660b59551 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 4 Jan 2024 12:31:33 +0000 Subject: [PATCH 028/117] prettier --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index c688abcb..c8155883 100644 --- a/README.md +++ b/README.md @@ -35,6 +35,7 @@ On release, automated continuous integration tests run the pipeline on a full-si First, prepare a samplesheet with your input data that looks as follows: `samplesheet.tsv` + ```tsv title="samplesheet.tsv ID Sample Condition ReplicateFileName 1 msrun tumor /path/to/msrun.raw|mzML|d From 8252e53403f00f68cb59f8a5af1bd800868615a7 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 4 Jan 2024 13:56:47 +0000 Subject: [PATCH 029/117] black formatting --- bin/ms2rescore_cli.py | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index e8b2922f..1f8c556c 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -41,7 +41,8 @@ def parse_cli_arguments_to_config(kwargs): if "deeplc" in feature_generators: config["ms2rescore"]["feature_generators"]["deeplc"] = { "deeplc_retrain": False, - "calibration_set_size": kwargs["calibration_set_size"]} + "calibration_set_size": kwargs["calibration_set_size"], + } if "maxquant" in feature_generators: config["ms2rescore"]["feature_generators"]["maxquant"] = {} if "ionmob" in feature_generators: @@ -146,7 +147,12 @@ def filter_out_artifact_psms( @click.option( "-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02 ) -@click.option("-cs", "--calibration_set_size", help="Percentage of number of calibration set for DeepLC (default: `0.15`)", default=0.15) +@click.option( + "-cs", + "--calibration_set_size", + help="Percentage of number of calibration set for DeepLC (default: `0.15`)", + default=0.15, +) @click.option("-re", "--rescoring_engine", help="Either mokapot or percolator (default: `mokapot`)", default="mokapot") @click.option( "-rng", "--rng", help="Seed for mokapot's random number generator (default: `4711`)", type=int, default=4711 From 90409acd04b6120bb51e20e527f3cd1b6fc7f97a Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Thu, 4 Jan 2024 14:11:16 +0000 Subject: [PATCH 030/117] unpack kwargs --- bin/ms2rescore_cli.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index 1f8c556c..449c8db3 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -18,7 +18,7 @@ logging.basicConfig(level=logging.INFO, format="%(asctime)s %(levelname)s %(message)s") -def parse_cli_arguments_to_config(kwargs): +def parse_cli_arguments_to_config(**kwargs): """Update default MS²Rescore config with CLI arguments""" config = json.load(importlib.resources.open_text(package_data, "config_default.json")) From 85b3463d776ca9d0ec008d0ad4052978eaa9627a Mon Sep 17 00:00:00 2001 From: steffen Date: Fri, 5 Jan 2024 10:48:44 +0100 Subject: [PATCH 031/117] Removed mzml renaming after file filter step --- modules/local/openms_filefilter.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index cf49a384..91e3319c 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -18,7 +18,7 @@ process OPENMS_FILEFILTER { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}" + def prefix = task.ext.prefix ?: "${mzml.baseName}_filtered" """ FileFilter -in $mzml \\ -out ${prefix}.mzML \\ From ffbb62332dac3d143d3d16d466723c71f36d4e0f Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 11:16:13 +0000 Subject: [PATCH 032/117] temporarily disable neoepitopeprediction due to outdated vcf parsing --- workflows/mhcquant.nf | 62 +++++++++++++++++++++---------------------- 1 file changed, 31 insertions(+), 31 deletions(-) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 534c76be..8454fffe 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -90,6 +90,11 @@ include { OPENMS_MZTABEXPORTER } from // SUBWORKFLOW: Consisting of a mix of local and nf-core/modules // include { INPUT_CHECK } from '../subworkflows/local/input_check' +include { INCLUDE_PROTEINS } from '../subworkflows/local/include_proteins' +include { REFINE_FDR } from '../subworkflows/local/refine_fdr' +include { QUANT } from '../subworkflows/local/quant' +include { PREDICT_CLASS1 } from '../subworkflows/local/predict_class1' +include { PREDICT_CLASS2 } from '../subworkflows/local/predict_class2' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -114,11 +119,6 @@ def multiqc_report = [] // Sort closure for merging and splitting files def sortById = { a, b -> a.id <=> b.id } -include { INCLUDE_PROTEINS } from '../subworkflows/local/include_proteins' -include { REFINE_FDR } from '../subworkflows/local/refine_fdr' -include { QUANT } from '../subworkflows/local/quant' -include { PREDICT_CLASS1 } from '../subworkflows/local/predict_class1' -include { PREDICT_CLASS2 } from '../subworkflows/local/predict_class2' //////////////////////////////////////////////////// /* -- RUN MAIN WORKFLOW -- */ @@ -251,7 +251,6 @@ workflow MHCQUANT { ch_versions = ch_versions.mix(MS2RESCORE.out.versions) if (params.rescoring_engine == 'percolator') { - // TODO: Find a way to parse the feature names of ms2rescore and plug them into the feature extractor // Extract PSM features for Percolator OPENMS_PSMFEATUREEXTRACTOR(MS2RESCORE.out.idxml .join(MS2RESCORE.out.feature_names)) @@ -319,32 +318,33 @@ workflow MHCQUANT { // // SUBWORKFLOW: Predict class I (neoepitopes) // - if (params.predict_class_1 & !params.skip_quantification) { - PREDICT_CLASS1 ( - OPENMS_MZTABEXPORTER.out.mztab, - peptides_class_1_alleles, - ch_vcf_from_sheet - ) - ch_versions = ch_versions.mix(PREDICT_CLASS1.out.versions.ifEmpty(null)) - ch_predicted_possible_neoepitopes = PREDICT_CLASS1.out.ch_predicted_possible_neoepitopes - } else { - ch_predicted_possible_neoepitopes = Channel.empty() - } - - // - // SUBWORKFLOW: Predict class II (neoepitopes) + // TODO: Temporary disabled because of outdated vcf parsing + //if (params.predict_class_1 & !params.skip_quantification) { + // PREDICT_CLASS1 ( + // OPENMS_MZTABEXPORTER.out.mztab, + // peptides_class_1_alleles, + // ch_vcf_from_sheet + // ) + // ch_versions = ch_versions.mix(PREDICT_CLASS1.out.versions.ifEmpty(null)) + // ch_predicted_possible_neoepitopes = PREDICT_CLASS1.out.ch_predicted_possible_neoepitopes + //} else { + // ch_predicted_possible_neoepitopes = Channel.empty() + //} // - if (params.predict_class_2 & !params.skip_quantification) { - PREDICT_CLASS2 ( - OPENMS_MZTABEXPORTER.out.mztab, - peptides_class_2_alleles, - ch_vcf_from_sheet - ) - ch_versions = ch_versions.mix(PREDICT_CLASS2.out.versions.ifEmpty(null)) - ch_predicted_possible_neoepitopes_II = PREDICT_CLASS2.out.ch_predicted_possible_neoepitopes - } else { - ch_predicted_possible_neoepitopes_II = Channel.empty() - } + //// + //// SUBWORKFLOW: Predict class II (neoepitopes) + //// + //if (params.predict_class_2 & !params.skip_quantification) { + // PREDICT_CLASS2 ( + // OPENMS_MZTABEXPORTER.out.mztab, + // peptides_class_2_alleles, + // ch_vcf_from_sheet + // ) + // ch_versions = ch_versions.mix(PREDICT_CLASS2.out.versions.ifEmpty(null)) + // ch_predicted_possible_neoepitopes_II = PREDICT_CLASS2.out.ch_predicted_possible_neoepitopes + //} else { + // ch_predicted_possible_neoepitopes_II = Channel.empty() + //} if (params.annotate_ions) { // Join the ch_filtered_idxml and the ch_mzml_file From 4dca345e73712a58f771ac11f10be0800ca5711b Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 11:22:27 +0000 Subject: [PATCH 033/117] remove not needed ifEmpty(null) from versions channel --- subworkflows/local/include_proteins.nf | 2 +- subworkflows/local/map_alignment.nf | 6 ++--- subworkflows/local/predict_class1.nf | 8 +++---- subworkflows/local/predict_class2.nf | 16 ++++++------- subworkflows/local/process_feature.nf | 6 ++--- subworkflows/local/quant.nf | 12 +++++----- workflows/mhcquant.nf | 32 +++++++++++++------------- 7 files changed, 41 insertions(+), 41 deletions(-) diff --git a/subworkflows/local/include_proteins.nf b/subworkflows/local/include_proteins.nf index 3235cc9c..b1c54396 100644 --- a/subworkflows/local/include_proteins.nf +++ b/subworkflows/local/include_proteins.nf @@ -26,7 +26,7 @@ workflow INCLUDE_PROTEINS { .map(it -> [it[1], it[2], it[3]]) // If specified translate variants to proteins and include in reference fasta GENERATE_PROTEINS_FROM_VCF( ch_vcf ) - ch_versions = ch_versions.mix(GENERATE_PROTEINS_FROM_VCF.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(GENERATE_PROTEINS_FROM_VCF.out.versions) emit: // Define the information that is returned by this workflow diff --git a/subworkflows/local/map_alignment.nf b/subworkflows/local/map_alignment.nf index 90efc013..7448ec86 100644 --- a/subworkflows/local/map_alignment.nf +++ b/subworkflows/local/map_alignment.nf @@ -18,7 +18,7 @@ workflow MAP_ALIGNMENT { // Compute group-wise alignment rt transformation OPENMS_MAPALIGNERIDENTIFICATION( runs_to_be_aligned ) - ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions) // Join run specific trafoXMLs with meta information merge_meta_map @@ -40,10 +40,10 @@ workflow MAP_ALIGNMENT { // Align mzML files using trafoXMLs OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) - ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out.versions) // Align idXMLfiles using trafoXMLs OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) - ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out.versions) emit: versions = ch_versions diff --git a/subworkflows/local/predict_class1.nf b/subworkflows/local/predict_class1.nf index 948b8f91..16247fef 100644 --- a/subworkflows/local/predict_class1.nf +++ b/subworkflows/local/predict_class1.nf @@ -20,12 +20,12 @@ workflow PREDICT_CLASS1 { // If specified predict peptides using MHCFlurry MHCFLURRY_PREDICTPEPTIDESCLASS1(mztab.join(alleles)) - ch_versions = ch_versions.mix(MHCFLURRY_PREDICTPEPTIDESCLASS1.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCFLURRY_PREDICTPEPTIDESCLASS1.out.versions) if ( params.include_proteins_from_vcf ) { // Predict all possible neoepitopes from vcf PREDICT_POSSIBLE_CLASS1_NEOEPITOPES(alleles.combine(ch_vcf_from_sheet, by:0)) - ch_versions = ch_versions.mix(PREDICT_POSSIBLE_CLASS1_NEOEPITOPES.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(PREDICT_POSSIBLE_CLASS1_NEOEPITOPES.out.versions) ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_CLASS1_NEOEPITOPES.out.csv // Resolve found neoepitopes RESOLVE_FOUND_CLASS1_NEOEPITOPES( @@ -34,10 +34,10 @@ workflow PREDICT_CLASS1 { .combine( ch_predicted_possible_neoepitopes, by:0) .map( it -> [it[1], it[2], it[3]]) ) - ch_versions = ch_versions.mix(RESOLVE_FOUND_CLASS1_NEOEPITOPES.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(RESOLVE_FOUND_CLASS1_NEOEPITOPES.out.versions) // Predict class 1 neoepitopes MHCFlurry MHCFLURRY_PREDICTNEOEPITOPESCLASS1(alleles.join(RESOLVE_FOUND_CLASS1_NEOEPITOPES.out.csv, by:0)) - ch_versions = ch_versions.mix(MHCFLURRY_PREDICTNEOEPITOPESCLASS1.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCFLURRY_PREDICTNEOEPITOPESCLASS1.out.versions) } emit: diff --git a/subworkflows/local/predict_class2.nf b/subworkflows/local/predict_class2.nf index 41f3c7cd..e4af7c2c 100644 --- a/subworkflows/local/predict_class2.nf +++ b/subworkflows/local/predict_class2.nf @@ -24,21 +24,21 @@ workflow PREDICT_CLASS2 { // Preprocess found peptides for MHCNuggets prediction class 2 MHCNUGGETS_PEPTIDESCLASS2PRE(mztab) - ch_versions = ch_versions.mix(MHCNUGGETS_PEPTIDESCLASS2PRE.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCNUGGETS_PEPTIDESCLASS2PRE.out.versions) // Predict found peptides using MHCNuggets class 2 MHCNUGGETS_PREDICTPEPTIDESCLASS2( MHCNUGGETS_PEPTIDESCLASS2PRE.out.preprocessed .join(alleles) ) - ch_versions = ch_versions.mix(MHCNUGGETS_PREDICTPEPTIDESCLASS2.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCNUGGETS_PREDICTPEPTIDESCLASS2.out.versions) // Postprocess predicted MHCNuggets peptides class 2 MHCNUGGETS_PEPTIDESCLASS2POST( MHCNUGGETS_PREDICTPEPTIDESCLASS2.out.csv.join(MHCNUGGETS_PEPTIDESCLASS2PRE.out.geneID, by:0) ) - ch_versions = ch_versions.mix(MHCNUGGETS_PEPTIDESCLASS2POST.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCNUGGETS_PEPTIDESCLASS2POST.out.versions) if ( params.include_proteins_from_vcf ) { // Predict all possible class 2 neoepitopes from vcf PREDICT_POSSIBLE_CLASS2_NEOEPITOPES(alleles.combine(ch_vcf_from_sheet, by:0)) - ch_versions = ch_versions.mix(PREDICT_POSSIBLE_CLASS2_NEOEPITOPES.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(PREDICT_POSSIBLE_CLASS2_NEOEPITOPES.out.versions) ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_CLASS2_NEOEPITOPES.out.csv // Resolve found class 2 neoepitopes RESOLVE_FOUND_CLASS2_NEOEPITOPES( @@ -46,16 +46,16 @@ workflow PREDICT_CLASS2 { .map{ it -> [it[0].sample, it[1]] } .combine( ch_predicted_possible_neoepitopes, by:0) ) - ch_versions = ch_versions.mix(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.versions) // Preprocess resolved neoepitopes in a format that MHCNuggets understands MHCNUGGETS_NEOEPITOPESCLASS2PRE(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.csv) - ch_versions = ch_versions.mix(MHCNUGGETS_NEOEPITOPESCLASS2PRE.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCNUGGETS_NEOEPITOPESCLASS2PRE.out.versions) // Predict class 2 MHCNuggets MHCNUGGETS_PREDICTNEOEPITOPESCLASS2(MHCNUGGETS_NEOEPITOPESCLASS2PRE.out.preprocessed.join(alleles, by:0)) - ch_versions = ch_versions.mix(MHCNUGGETS_PREDICTNEOEPITOPESCLASS2.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCNUGGETS_PREDICTNEOEPITOPESCLASS2.out.versions) // Class 2 MHCNuggets Postprocessing MHCNUGGETS_NEOEPITOPESCLASS2POST(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.csv.join(MHCNUGGETS_PREDICTNEOEPITOPESCLASS2.out.csv, by:0)) - ch_versions = ch_versions.mix(MHCNUGGETS_NEOEPITOPESCLASS2POST.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(MHCNUGGETS_NEOEPITOPESCLASS2POST.out.versions) } emit: diff --git a/subworkflows/local/process_feature.nf b/subworkflows/local/process_feature.nf index 176861c7..228e125b 100644 --- a/subworkflows/local/process_feature.nf +++ b/subworkflows/local/process_feature.nf @@ -19,15 +19,15 @@ workflow PROCESS_FEATURE { .map { meta, featurexml -> [[id: meta.sample + '_' + meta.condition], featurexml] } .groupTuple() .set { ch_features_grouped } - ch_versions = ch_versions.mix(OPENMS_FEATUREFINDERIDENTIFICATION.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_FEATUREFINDERIDENTIFICATION.out.versions) // Link extracted features OPENMS_FEATURELINKERUNLABELEDKD(ch_features_grouped) - ch_versions = ch_versions.mix(OPENMS_FEATURELINKERUNLABELEDKD.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_FEATURELINKERUNLABELEDKD.out.versions) // Resolve conflicting ids matching to the same feature OPENMS_IDCONFLICTRESOLVER(OPENMS_FEATURELINKERUNLABELEDKD.out.consensusxml) - ch_versions = ch_versions.mix(OPENMS_IDCONFLICTRESOLVER.out.versions.first().ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_IDCONFLICTRESOLVER.out.versions) emit: // Define the information that is returned by this workflow diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index 0318bd34..ce38f738 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -32,12 +32,12 @@ workflow QUANT { .map { group_meta, ripped, meta, fdrfiltered -> [meta, ripped, fdrfiltered] } .transpose() .set { ch_ripped_pout } - ch_versions = ch_versions.mix(OPENMS_IDRIPPER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_IDRIPPER.out.versions) // Switch to xcorr for filtering since q-values are set to 1 with peptide-level-fdr if (params.fdr_level == 'peptide_level_fdrs'){ ch_runs_to_be_filtered = OPENMS_IDSCORESWITCHER( ch_ripped_pout ).switched_idxml - ch_versions = ch_versions.mix(OPENMS_IDSCORESWITCHER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_IDSCORESWITCHER.out.versions) } else { ch_runs_to_be_filtered = ch_ripped_pout } @@ -49,7 +49,7 @@ workflow QUANT { .groupTuple( sort: sortById ) .map { meta, idxml -> [meta, idxml.file] } .set { ch_runs_to_be_aligned } - ch_versions = ch_versions.mix(PYOPENMS_IDFILTER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(PYOPENMS_IDFILTER.out.versions) // Align retention times of runs MAP_ALIGNMENT( @@ -57,13 +57,13 @@ workflow QUANT { mzml, merge_meta_map ) - ch_versions = ch_versions.mix( MAP_ALIGNMENT.out.versions.ifEmpty(null) ) + ch_versions = ch_versions.mix( MAP_ALIGNMENT.out.versions ) // We need to merge groupwise the aligned idxml files together to use them as id_ext in featurefinder OPENMS_IDMERGER_QUANT( MAP_ALIGNMENT.out.aligned_idxml .map { meta, aligned_idxml -> [[id: meta.sample + '_' + meta.condition], aligned_idxml] } .groupTuple()) - ch_versions = ch_versions.mix(OPENMS_IDMERGER_QUANT.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_IDMERGER_QUANT.out.versions) // Manipulate channels such that we end up with : [meta, mzml, run_idxml, merged_runs_idxml] MAP_ALIGNMENT.out.aligned_mzml @@ -77,7 +77,7 @@ workflow QUANT { .set { ch_runs_to_be_quantified } PROCESS_FEATURE ( ch_runs_to_be_quantified ) - ch_versions = ch_versions.mix(PROCESS_FEATURE.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(PROCESS_FEATURE.out.versions) emit: consensusxml = PROCESS_FEATURE.out.consensusxml diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 8454fffe..a452b63b 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -184,18 +184,18 @@ workflow MHCQUANT { ch_ms_files = branched_ms_files.mzml.map{ meta, mzml -> [meta, mzml[0]]} // Raw file conversion THERMORAWFILEPARSER(branched_ms_files.raw) - ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions) ch_ms_files = ch_ms_files.mix(THERMORAWFILEPARSER.out.mzml) // timsTOF data conversion TDF2MZML(branched_ms_files.tdf) - ch_versions = ch_versions.mix(TDF2MZML.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(TDF2MZML.out.versions) ch_ms_files = ch_ms_files.mix(TDF2MZML.out.mzml) // Optional: Run Peak Picking as Preprocessing if (params.run_centroidisation) { OPENMS_PEAKPICKERHIRES(ch_ms_files) - ch_versions = ch_versions.mix(OPENMS_PEAKPICKERHIRES.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_PEAKPICKERHIRES.out.versions) ch_mzml_file = OPENMS_PEAKPICKERHIRES.out.mzml } else { ch_mzml_file = ch_ms_files @@ -204,7 +204,7 @@ workflow MHCQUANT { // Optionally clean up mzML files if (params.filter_mzml){ OPENMS_FILEFILTER(ch_mzml_file) - ch_versions = ch_versions.mix(OPENMS_FILEFILTER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_FILEFILTER.out.versions) ch_clean_mzml_file = OPENMS_FILEFILTER.out.cleaned_mzml } else { ch_clean_mzml_file = ch_mzml_file @@ -222,7 +222,7 @@ workflow MHCQUANT { // Index decoy and target hits OPENMS_PEPTIDEINDEXER(OPENMS_COMETADAPTER.out.idxml.combine(ch_decoy_db)) - ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_PEPTIDEINDEXER.out.versions) // Save indexed runs for later use to keep meta-run information. Sort based on file id OPENMS_PEPTIDEINDEXER.out.idxml @@ -237,7 +237,7 @@ workflow MHCQUANT { // Merge aligned idXMLfiles OPENMS_IDMERGER(ch_runs_to_merge) - ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_IDMERGER.out.versions) // Run MS2Rescore ch_clean_mzml_file @@ -254,11 +254,11 @@ workflow MHCQUANT { // Extract PSM features for Percolator OPENMS_PSMFEATUREEXTRACTOR(MS2RESCORE.out.idxml .join(MS2RESCORE.out.feature_names)) - ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions) // Run Percolator OPENMS_PERCOLATORADAPTER(OPENMS_PSMFEATUREEXTRACTOR.out.idxml) - ch_versions = ch_versions.mix(OPENMS_PERCOLATORADAPTER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_PERCOLATORADAPTER.out.versions) ch_rescored_runs = OPENMS_PERCOLATORADAPTER.out.idxml } else { log.warn "The rescoring engine is set to mokapot. This rescoring engine currently only supports psm-level-fdr via ms2rescore." @@ -271,7 +271,7 @@ workflow MHCQUANT { // Filter by percolator q-value // TODO: Use empty list instead of null OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.flatMap { it -> [tuple(it[0], it[1], null)] }) - ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions) // // SUBWORKFLOW: Refine the FDR values on the predicted subset @@ -283,7 +283,7 @@ workflow MHCQUANT { OPENMS_PSMFEATUREEXTRACTOR.out.idxml, peptides_class_1_alleles ) - ch_versions = ch_versions.mix(REFINE_FDR.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(REFINE_FDR.out.versions) // Define the outcome of the paramer to a fixed variable filter_q_value = REFINE_FDR.out.filter_refined_q_value } else { @@ -296,7 +296,7 @@ workflow MHCQUANT { // if (!params.skip_quantification) { QUANT(merge_meta_map, ch_rescored_runs, filter_q_value, ch_clean_mzml_file) - ch_versions = ch_versions.mix(QUANT.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(QUANT.out.versions) ch_output = QUANT.out.consensusxml } else { ch_output = filter_q_value @@ -304,7 +304,7 @@ workflow MHCQUANT { // Prepare for check if file is empty OPENMS_TEXTEXPORTER(ch_output) - ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_TEXTEXPORTER.out.versions) // Return an error message when there is only a header present in the document OPENMS_TEXTEXPORTER.out.tsv.map { meta, tsv -> if (tsv.size() < 130) { @@ -313,7 +313,7 @@ workflow MHCQUANT { } OPENMS_MZTABEXPORTER(ch_output) - ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTER.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTER.out.versions) // // SUBWORKFLOW: Predict class I (neoepitopes) @@ -325,7 +325,7 @@ workflow MHCQUANT { // peptides_class_1_alleles, // ch_vcf_from_sheet // ) - // ch_versions = ch_versions.mix(PREDICT_CLASS1.out.versions.ifEmpty(null)) + // ch_versions = ch_versions.mix(PREDICT_CLASS1.out.versions) // ch_predicted_possible_neoepitopes = PREDICT_CLASS1.out.ch_predicted_possible_neoepitopes //} else { // ch_predicted_possible_neoepitopes = Channel.empty() @@ -340,7 +340,7 @@ workflow MHCQUANT { // peptides_class_2_alleles, // ch_vcf_from_sheet // ) - // ch_versions = ch_versions.mix(PREDICT_CLASS2.out.versions.ifEmpty(null)) + // ch_versions = ch_versions.mix(PREDICT_CLASS2.out.versions) // ch_predicted_possible_neoepitopes_II = PREDICT_CLASS2.out.ch_predicted_possible_neoepitopes //} else { // ch_predicted_possible_neoepitopes_II = Channel.empty() @@ -355,7 +355,7 @@ workflow MHCQUANT { // Annotate spectra with ion fragmentation information PYOPENMS_IONANNOTATOR( ch_ion_annotator_input ) - ch_versions = ch_versions.mix(PYOPENMS_IONANNOTATOR.out.versions.ifEmpty(null)) + ch_versions = ch_versions.mix(PYOPENMS_IONANNOTATOR.out.versions) } // From 3c8ff6b7bc03ab45ef3e4e5a8ae237ad34fe2535 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 13:17:32 +0000 Subject: [PATCH 034/117] use nf-core decoydatabase, remove local --- conf/modules.config | 5 ++ modules.json | 5 ++ modules/local/openms_decoydatabase.nf | 35 ------------- .../openms/decoydatabase/environment.yml | 7 +++ modules/nf-core/openms/decoydatabase/main.nf | 50 +++++++++++++++++++ modules/nf-core/openms/decoydatabase/meta.yml | 44 ++++++++++++++++ .../openms/decoydatabase/tests/main.nf.test | 35 +++++++++++++ .../decoydatabase/tests/main.nf.test.snap | 31 ++++++++++++ .../openms/decoydatabase/tests/tags.yml | 2 + workflows/mhcquant.nf | 4 +- 10 files changed, 181 insertions(+), 37 deletions(-) delete mode 100644 modules/local/openms_decoydatabase.nf create mode 100644 modules/nf-core/openms/decoydatabase/environment.yml create mode 100644 modules/nf-core/openms/decoydatabase/main.nf create mode 100644 modules/nf-core/openms/decoydatabase/meta.yml create mode 100644 modules/nf-core/openms/decoydatabase/tests/main.nf.test create mode 100644 modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap create mode 100644 modules/nf-core/openms/decoydatabase/tests/tags.yml diff --git a/conf/modules.config b/conf/modules.config index 6516691f..af5e7268 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -77,6 +77,11 @@ process { } withName: 'OPENMS_DECOYDATABASE' { + ext.args = [ + "-decoy_string DECOY_", + "-decoy_string_position prefix", + "-enzyme 'no cleavage'" + ].join(' ').trim() publishDir = [ enabled: false ] diff --git a/modules.json b/modules.json index 8f7f850d..8147500f 100644 --- a/modules.json +++ b/modules.json @@ -14,6 +14,11 @@ "branch": "master", "git_sha": "4ab13872435962dadc239979554d13709e20bf29", "installed_by": ["modules"] + }, + "openms/decoydatabase": { + "branch": "master", + "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", + "installed_by": ["modules"] } } } diff --git a/modules/local/openms_decoydatabase.nf b/modules/local/openms_decoydatabase.nf deleted file mode 100644 index 2d96b3b8..00000000 --- a/modules/local/openms_decoydatabase.nf +++ /dev/null @@ -1,35 +0,0 @@ -process OPENMS_DECOYDATABASE { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(fasta) - - output: - tuple val(meta), path("*.fasta"), emit: decoy - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${fasta.baseName}_decoy" - - """ - DecoyDatabase -in $fasta \\ - -out ${prefix}.fasta \\ - -decoy_string DECOY_ \\ - -decoy_string_position prefix \\ - -enzyme 'no cleavage' - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/nf-core/openms/decoydatabase/environment.yml b/modules/nf-core/openms/decoydatabase/environment.yml new file mode 100644 index 00000000..4184259d --- /dev/null +++ b/modules/nf-core/openms/decoydatabase/environment.yml @@ -0,0 +1,7 @@ +name: openms_decoydatabase +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::openms=3.0.0 diff --git a/modules/nf-core/openms/decoydatabase/main.nf b/modules/nf-core/openms/decoydatabase/main.nf new file mode 100644 index 00000000..87632a04 --- /dev/null +++ b/modules/nf-core/openms/decoydatabase/main.nf @@ -0,0 +1,50 @@ +process OPENMS_DECOYDATABASE { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" + + input: + tuple val(meta), path(fasta) + + output: + tuple val(meta), path("*.fasta"), emit: decoy_fasta + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${fasta.baseName}_decoy" + + """ + DecoyDatabase \\ + -in $fasta \\ + -out ${prefix}.fasta \\ + -threads $task.cpus \\ + $args + + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${fasta.baseName}_decoy" + + """ + touch ${prefix}.fasta + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/openms/decoydatabase/meta.yml b/modules/nf-core/openms/decoydatabase/meta.yml new file mode 100644 index 00000000..f00fe38f --- /dev/null +++ b/modules/nf-core/openms/decoydatabase/meta.yml @@ -0,0 +1,44 @@ +name: "openms_decoydatabase" +description: Create a decoy peptide database from a standard FASTA database. +keywords: + - decoy + - database + - openms + - proteomics + - fasta +tools: + - "openms": + description: "OpenMS is an open-source software C++ library for LC-MS data management and analyses" + homepage: "https://openms.de" + documentation: "https://openms.readthedocs.io/en/latest/index.html" + tool_dev_url: "https://github.com/OpenMS/OpenMS" + doi: "10.1038/nmeth.3959" + licence: ["BSD"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - fasta: + type: file + description: Fasta file containing protein sequences + pattern: "*.{fasta}" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - fasta: + type: file + description: Fasta file containing proteins and decoy proteins + pattern: "*.{fasta}" +authors: + - "@jonasscheid" +maintainers: + - "@jonasscheid" diff --git a/modules/nf-core/openms/decoydatabase/tests/main.nf.test b/modules/nf-core/openms/decoydatabase/tests/main.nf.test new file mode 100644 index 00000000..8ff4abe9 --- /dev/null +++ b/modules/nf-core/openms/decoydatabase/tests/main.nf.test @@ -0,0 +1,35 @@ +nextflow_process { + + name "Test Process OPENMS_DECOYDATABASE" + script "../main.nf" + process "OPENMS_DECOYDATABASE" + + tag "modules" + tag "modules_nfcore" + tag "openms" + tag "openms/decoydatabase" + + test("test_openms_decoydatabase") { + + when { + process { + """ + input[0] = [ + [id:'test'], + file(params.test_data['proteomics']['database']['yeast_ups'], checkIfExists: true) + ] + + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap b/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap new file mode 100644 index 00000000..c700e7fe --- /dev/null +++ b/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap @@ -0,0 +1,31 @@ +{ + "test_openms_decoydatabase": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "yeast_UPS_decoy.fasta:md5,96c0295f69e0cb92b705ca4c33e6f047" + ] + ], + "1": [ + "versions.yml:md5,b1b83426d54e63fbb114480936452c4a" + ], + "decoy_fasta": [ + [ + { + "id": "test" + }, + "yeast_UPS_decoy.fasta:md5,96c0295f69e0cb92b705ca4c33e6f047" + ] + ], + "versions": [ + "versions.yml:md5,b1b83426d54e63fbb114480936452c4a" + ] + } + ], + "timestamp": "2023-12-06T13:28:58.275989775" + } +} \ No newline at end of file diff --git a/modules/nf-core/openms/decoydatabase/tests/tags.yml b/modules/nf-core/openms/decoydatabase/tests/tags.yml new file mode 100644 index 00000000..4a144804 --- /dev/null +++ b/modules/nf-core/openms/decoydatabase/tests/tags.yml @@ -0,0 +1,2 @@ +openms/decoydatabase: + - "modules/nf-core/openms/decoydatabase/**" diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index a452b63b..fab586ed 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -65,7 +65,6 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // // MODULE: Loaded from modules/local/ // -include { OPENMS_DECOYDATABASE } from '../modules/local/openms_decoydatabase' include { THERMORAWFILEPARSER } from '../modules/local/thermorawfileparser' include { TDF2MZML } from '../modules/local/tdf2mzml' include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' @@ -105,6 +104,7 @@ include { PREDICT_CLASS2 } from // // MODULE: Installed directly from nf-core/modules // +include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' include { MULTIQC } from '../modules/nf-core/multiqc/main' include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' @@ -174,7 +174,7 @@ workflow MHCQUANT { // Generate reversed decoy database OPENMS_DECOYDATABASE(fasta_file) ch_versions = ch_versions.mix(OPENMS_DECOYDATABASE.out.versions) - ch_decoy_db = OPENMS_DECOYDATABASE.out.decoy + ch_decoy_db = OPENMS_DECOYDATABASE.out.decoy_fasta .map{ meta, fasta -> [fasta] } } else { ch_decoy_db = fasta_file.map{ meta, fasta -> [fasta] } From 85c61ce3f799171a58ba1f2835f70159ee67c1c4 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 13:19:50 +0000 Subject: [PATCH 035/117] remove not used fdr module --- modules/local/openms_falsediscoveryrate.nf | 34 ---------------------- 1 file changed, 34 deletions(-) delete mode 100644 modules/local/openms_falsediscoveryrate.nf diff --git a/modules/local/openms_falsediscoveryrate.nf b/modules/local/openms_falsediscoveryrate.nf deleted file mode 100644 index 6ebf48a1..00000000 --- a/modules/local/openms_falsediscoveryrate.nf +++ /dev/null @@ -1,34 +0,0 @@ -process OPENMS_FALSEDISCOVERYRATE { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(idxml) - - output: - tuple val(meta), path("*.idXML"), emit: idxml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${idxml.baseName}_fdr" - - """ - FalseDiscoveryRate -in $idxml \\ - -protein 'false' \\ - -out ${prefix}.idXML \\ - -threads $task.cpus - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} From f0629fe3b9ea3b7ef5b549fe962ccc70461ad1d6 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 13:42:19 +0000 Subject: [PATCH 036/117] use nf-core peakpickerhires, remove local --- conf/modules.config | 56 +++++++++++++------ modules.json | 5 ++ modules/local/openms_peakpickerhires.nf | 33 ----------- .../nf-core/openms/peakpickerhires/main.nf | 49 ++++++++++++++++ .../nf-core/openms/peakpickerhires/meta.yml | 46 +++++++++++++++ workflows/mhcquant.nf | 4 +- 6 files changed, 142 insertions(+), 51 deletions(-) delete mode 100644 modules/local/openms_peakpickerhires.nf create mode 100644 modules/nf-core/openms/peakpickerhires/main.nf create mode 100644 modules/nf-core/openms/peakpickerhires/meta.yml diff --git a/conf/modules.config b/conf/modules.config index af5e7268..3ff63073 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -18,11 +18,32 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - withName: SAMPLESHEET_CHECK { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } +} + +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nf-core module configs +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*/ + +process { + + withName: 'OPENMS_DECOYDATABASE' { + ext.args = [ + "-decoy_string DECOY_", + "-decoy_string_position prefix", + "-enzyme 'no cleavage'" + ].join(' ').trim() + publishDir = [ + enabled: false + ] + } + + withName: 'OPENMS_PEAKPICKERHIRES' { + ext.prefix = {"${mzml.baseName}_picked"} + ext.args = "-algorithm:ms_levels ${params.pick_ms_levels}" + publishDir = [ + enabled: false ] } @@ -45,8 +66,22 @@ process { } +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Local module configs +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*/ + process { + withName: SAMPLESHEET_CHECK { + publishDir = [ + path: { "${params.outdir}/pipeline_info" }, + mode: params.publish_dir_mode, + saveAs: { filename -> filename.equals('versions.yml') ? null : filename } + ] + } + withName: 'THERMORAWFILEPARSER' { publishDir = [ path: {"${params.outdir}"}, @@ -76,17 +111,6 @@ process { ] } - withName: 'OPENMS_DECOYDATABASE' { - ext.args = [ - "-decoy_string DECOY_", - "-decoy_string_position prefix", - "-enzyme 'no cleavage'" - ].join(' ').trim() - publishDir = [ - enabled: false - ] - } - withName: 'OPENMS_FILEFILTER' { publishDir = [ enabled: false diff --git a/modules.json b/modules.json index 8147500f..b4058324 100644 --- a/modules.json +++ b/modules.json @@ -19,6 +19,11 @@ "branch": "master", "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", "installed_by": ["modules"] + }, + "openms/peakpickerhires": { + "branch": "master", + "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", + "installed_by": ["modules"] } } } diff --git a/modules/local/openms_peakpickerhires.nf b/modules/local/openms_peakpickerhires.nf deleted file mode 100644 index 957f6e2d..00000000 --- a/modules/local/openms_peakpickerhires.nf +++ /dev/null @@ -1,33 +0,0 @@ -process OPENMS_PEAKPICKERHIRES { - tag "$meta.id" - label 'process_medium' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(mzml) - - output: - tuple val(meta), path("*.mzML"), emit: mzml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${mzml.baseName}" - - """ - PeakPickerHiRes -in $mzml \\ - -out ${prefix}.mzML \\ - -algorithm:ms_levels ${params.pick_ms_levels} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/nf-core/openms/peakpickerhires/main.nf b/modules/nf-core/openms/peakpickerhires/main.nf new file mode 100644 index 00000000..420c64c5 --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/main.nf @@ -0,0 +1,49 @@ +process OPENMS_PEAKPICKERHIRES { + tag "$meta.id" + label 'process_low' + + conda "bioconda::openms=3.0.0" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" + + input: + tuple val(meta), path(mzml) + + output: + tuple val(meta), path("*.mzML"), emit: mzml + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + """ + PeakPickerHiRes \\ + -in $mzml \\ + -out ${prefix}.mzML \\ + -threads $task.cpus \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + """ + touch ${prefix}.mzML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/openms/peakpickerhires/meta.yml b/modules/nf-core/openms/peakpickerhires/meta.yml new file mode 100644 index 00000000..28765e09 --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/meta.yml @@ -0,0 +1,46 @@ +name: "openms_peakpickerhires" +description: A tool for peak detection in high-resolution profile data (Orbitrap or FTICR) +keywords: + - peak picking + - mzml + - openms + - proteomics +tools: + - "openms": + description: "OpenMS is an open-source software C++ library for LC-MS data management and analyses" + homepage: "https://openms.de" + documentation: "https://openms.readthedocs.io/en/latest/index.html" + tool_dev_url: "https://github.com/OpenMS/OpenMS" + doi: "10.1038/nmeth.3959" + licence: "['BSD']" + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - mzml: + type: file + description: Mass spectrometer output file in mzML format + pattern: "*.{mzML}" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - mzml: + type: file + description: Peak-picked mass spectrometer output file in mzML format + pattern: "*.{mzML}" + +authors: + - "@jonasscheid" +maintainers: + - "@jonasscheid" diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index fab586ed..af49aff9 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -67,7 +67,6 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // include { THERMORAWFILEPARSER } from '../modules/local/thermorawfileparser' include { TDF2MZML } from '../modules/local/tdf2mzml' -include { OPENMS_PEAKPICKERHIRES } from '../modules/local/openms_peakpickerhires' include { OPENMS_FILEFILTER } from '../modules/local/openms_filefilter' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' @@ -86,7 +85,7 @@ include { OPENMS_MZTABEXPORTER } from // -// SUBWORKFLOW: Consisting of a mix of local and nf-core/modules +// SUBWORKFLOW: Loaded from subworkflows/local/ // include { INPUT_CHECK } from '../subworkflows/local/input_check' include { INCLUDE_PROTEINS } from '../subworkflows/local/include_proteins' @@ -105,6 +104,7 @@ include { PREDICT_CLASS2 } from // MODULE: Installed directly from nf-core/modules // include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' +include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' include { MULTIQC } from '../modules/nf-core/multiqc/main' include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' From aea21d682ec6a2c3f9629c099f20ee5666823713 Mon Sep 17 00:00:00 2001 From: Cloud User Date: Fri, 5 Jan 2024 16:27:45 +0000 Subject: [PATCH 037/117] Added ion parameters to ion_annotator test --- conf/test_ionannotator.config | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/conf/test_ionannotator.config b/conf/test_ionannotator.config index 0de44b10..635e4870 100644 --- a/conf/test_ionannotator.config +++ b/conf/test_ionannotator.config @@ -26,4 +26,9 @@ params { // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true annotate_ions = true + use_x_ions = true + use_z_ions = true + use_a_ions = true + use_c_ions = true + } From ccca4935ac9aaf735b1308831efd93c9ee5cca89 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 16:51:38 +0000 Subject: [PATCH 038/117] add nfcore idmerger module, remove local --- conf/modules.config | 16 +++--- modules.json | 5 ++ modules/local/openms_idmerger.nf | 35 ------------- .../nf-core/openms/idmerger/environment.yml | 7 +++ modules/nf-core/openms/idmerger/main.nf | 49 +++++++++++++++++++ modules/nf-core/openms/idmerger/meta.yml | 46 +++++++++++++++++ subworkflows/local/process_feature.nf | 1 - subworkflows/local/quant.nf | 13 ++--- workflows/mhcquant.nf | 2 +- 9 files changed, 125 insertions(+), 49 deletions(-) delete mode 100644 modules/local/openms_idmerger.nf create mode 100644 modules/nf-core/openms/idmerger/environment.yml create mode 100644 modules/nf-core/openms/idmerger/main.nf create mode 100644 modules/nf-core/openms/idmerger/meta.yml diff --git a/conf/modules.config b/conf/modules.config index 3ff63073..82805967 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -47,6 +47,16 @@ process { ] } + withName: 'OPENMS_IDMERGER*' { + ext.args = [ + "-annotate_file_origin true", + "-merge_proteins_add_PSMs" + ].join(' ').trim() + publishDir = [ + enabled: false + ] + } + withName: CUSTOM_DUMPSOFTWAREVERSIONS { publishDir = [ path: { "${params.outdir}/pipeline_info" }, @@ -135,12 +145,6 @@ process { ] } - withName: 'OPENMS_IDMERGER*' { - publishDir = [ - enabled: false - ] - } - withName: 'OPENMS_COMETADAPTER' { ext.args = [ "-precursor_mass_tolerance ${params.precursor_mass_tolerance}", diff --git a/modules.json b/modules.json index b4058324..3720638b 100644 --- a/modules.json +++ b/modules.json @@ -20,6 +20,11 @@ "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", "installed_by": ["modules"] }, + "openms/idmerger": { + "branch": "master", + "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "installed_by": ["modules"] + }, "openms/peakpickerhires": { "branch": "master", "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", diff --git a/modules/local/openms_idmerger.nf b/modules/local/openms_idmerger.nf deleted file mode 100644 index bf8bba47..00000000 --- a/modules/local/openms_idmerger.nf +++ /dev/null @@ -1,35 +0,0 @@ -process OPENMS_IDMERGER { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(idxmls) - - output: - tuple val(meta), path("*.idXML"), emit: idxml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}" - - """ - IDMerger -in $idxmls \\ - -out ${prefix}.idXML \\ - -threads $task.cpus \\ - -annotate_file_origin true \\ - -merge_proteins_add_PSMs - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/nf-core/openms/idmerger/environment.yml b/modules/nf-core/openms/idmerger/environment.yml new file mode 100644 index 00000000..68b85bd4 --- /dev/null +++ b/modules/nf-core/openms/idmerger/environment.yml @@ -0,0 +1,7 @@ +name: openms_idmerger +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - bioconda::openms=3.0.0 diff --git a/modules/nf-core/openms/idmerger/main.nf b/modules/nf-core/openms/idmerger/main.nf new file mode 100644 index 00000000..fc8d41b3 --- /dev/null +++ b/modules/nf-core/openms/idmerger/main.nf @@ -0,0 +1,49 @@ +process OPENMS_IDMERGER { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : + 'biocontainers/openms:3.0.0--h8964181_1' }" + + input: + tuple val(meta), path(idxmls) + + output: + tuple val(meta), path("*.idXML"), emit: idxml + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + """ + IDMerger \\ + -in $idxmls \\ + -out ${prefix}.idXML \\ + -threads $task.cpus \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + """ + touch ${prefix}.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/openms/idmerger/meta.yml b/modules/nf-core/openms/idmerger/meta.yml new file mode 100644 index 00000000..32fa27bf --- /dev/null +++ b/modules/nf-core/openms/idmerger/meta.yml @@ -0,0 +1,46 @@ +name: "openms_idmerger" +description: Merges several idXML files into one idXML file. +keywords: + - merge + - idXML + - openms + - proteomics +tools: + - "openms": + description: "OpenMS is an open-source software C++ library for LC-MS data management and analyses" + homepage: "https://openms.de" + documentation: "https://openms.readthedocs.io/en/latest/index.html" + tool_dev_url: "https://github.com/OpenMS/OpenMS" + doi: "10.1038/nmeth.3959" + licence: "['BSD']" + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - idxmls: + type: file + description: | + List containing 2 or more idXML files + e.g. `[ 'file1.idXML', 'file2.idXML' ]` + pattern: "*.{idXML}" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - idxml: + type: file + description: Merged idXML output file + pattern: "*.{idXML}" + +authors: + - "@jonasscheid" diff --git a/subworkflows/local/process_feature.nf b/subworkflows/local/process_feature.nf index 228e125b..90b03ebc 100644 --- a/subworkflows/local/process_feature.nf +++ b/subworkflows/local/process_feature.nf @@ -2,7 +2,6 @@ * Perform the quantification by extracting the feature intensities and group runs corresponding to the same sample and condition. */ -include { OPENMS_IDMERGER } from '../../modules/local/openms_idmerger' include { OPENMS_FEATUREFINDERIDENTIFICATION } from '../../modules/local/openms_featurefinderidentification' include { OPENMS_FEATURELINKERUNLABELEDKD } from '../../modules/local/openms_featurelinkerunlabeledkd' include { OPENMS_IDCONFLICTRESOLVER } from '../../modules/local/openms_idconflictresolver' diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index ce38f738..a5e4af8d 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -4,13 +4,14 @@ * It then aligns the retention times of the runs and merges the idxml files together to use them as id_ext in featurefinder * Finally, it performs the quantification and emits the consensusXML file */ -include { OPENMS_IDRIPPER } from '../../modules/local/openms_idripper' -include { OPENMS_IDSCORESWITCHER } from '../../modules/local/openms_idscoreswitcher' -include { PYOPENMS_IDFILTER } from '../../modules/local/pyopenms_idfilter' -include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../../modules/local/openms_idmerger' -include { MAP_ALIGNMENT } from './map_alignment' -include { PROCESS_FEATURE } from './process_feature' +include { OPENMS_IDRIPPER } from '../../modules/local/openms_idripper' +include { OPENMS_IDSCORESWITCHER } from '../../modules/local/openms_idscoreswitcher' +include { PYOPENMS_IDFILTER } from '../../modules/local/pyopenms_idfilter' +include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../modules/nf-core/openms/idmerger/main' + +include { MAP_ALIGNMENT } from './map_alignment' +include { PROCESS_FEATURE } from './process_feature' // Sort closure for merging and splitting files def sortById = { a, b -> a.id <=> b.id } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index af49aff9..de48a53e 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -74,7 +74,6 @@ include { MS2RESCORE } from include { OPENMS_IDSCORESWITCHER } from '../modules/local/openms_idscoreswitcher' include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' -include { OPENMS_IDMERGER } from '../modules/local/openms_idmerger' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' @@ -105,6 +104,7 @@ include { PREDICT_CLASS2 } from // include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' +include { OPENMS_IDMERGER } from '../modules/nf-core/openms/idmerger/main' include { MULTIQC } from '../modules/nf-core/multiqc/main' include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' From 460c8c0b61f50b165002481aa00ab46b49a764c5 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 16:57:27 +0000 Subject: [PATCH 039/117] update module patj --- subworkflows/local/quant.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index a5e4af8d..80a0099b 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -8,7 +8,7 @@ include { OPENMS_IDRIPPER } from '../../modules/local/openms_idripper' include { OPENMS_IDSCORESWITCHER } from '../../modules/local/openms_idscoreswitcher' include { PYOPENMS_IDFILTER } from '../../modules/local/pyopenms_idfilter' -include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../modules/nf-core/openms/idmerger/main' +include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../../modules/nf-core/openms/idmerger/main' include { MAP_ALIGNMENT } from './map_alignment' include { PROCESS_FEATURE } from './process_feature' From 2136617e1b6249f11f40fca64abb774fd2801630 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 5 Jan 2024 17:30:40 +0000 Subject: [PATCH 040/117] Use nf-core idfilter module, remove local --- conf/modules.config | 82 ++++++++++++------------ modules.json | 5 ++ modules/local/openms_idfilter.nf | 40 ------------ modules/nf-core/openms/idfilter/main.nf | 57 ++++++++++++++++ modules/nf-core/openms/idfilter/meta.yml | 50 +++++++++++++++ subworkflows/local/refine_fdr.nf | 11 ++-- workflows/mhcquant.nf | 20 +++--- 7 files changed, 167 insertions(+), 98 deletions(-) delete mode 100644 modules/local/openms_idfilter.nf create mode 100644 modules/nf-core/openms/idfilter/main.nf create mode 100644 modules/nf-core/openms/idfilter/meta.yml diff --git a/conf/modules.config b/conf/modules.config index 82805967..e7abb88b 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -57,6 +57,46 @@ process { ] } + withName: 'OPENMS_IDFILTER_Q_VALUE' { + ext.prefix = {"${meta.id}_pout_filtered"} + ext.args = [ + "-remove_decoys", + "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", + "-delete_unreferenced_peptide_hits", + (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}/intermediate_results/rescoring"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } + + withName: 'OPENMS_IDFILTER_PSMS' { + ext.prefix = {"${meta.id}_pred_filtered"} + ext.args = "-whitelist:ignore_modifications" + ext.args2 = "-whitelist:peptides" + publishDir = [ + path: {"${params.outdir}/intermediate_results/refined_fdr"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } + + withName: 'OPENMS_IDFILTER_REFINED' { + ext.args = [ + "-remove_decoys", + "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", + "-delete_unreferenced_peptide_hits", + (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold + ].join(' ').trim() + publishDir = [ + path: {"${params.outdir}/intermediate_results/refined_fdr"}, + mode: params.publish_dir_mode, + pattern: '*.idXML' + ] + } + withName: CUSTOM_DUMPSOFTWAREVERSIONS { publishDir = [ path: { "${params.outdir}/pipeline_info" }, @@ -174,21 +214,6 @@ process { ] } - withName: 'OPENMS_IDFILTER_Q_VALUE' { - ext.prefix = {"${meta.id}_pout_filtered"} - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/rescoring"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - withName: 'MS2RESCORE' { ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", @@ -361,33 +386,6 @@ process { pattern: '*.idXML' ] } - - withName: 'OPENMS_IDFILTER_PSMS' { - ext.prefix = {"${meta.id}_pred_filtered"} - ext.args = [ - "-whitelist:ignore_modifications", - "-whitelist:peptides" - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - - withName: 'OPENMS_IDFILTER_REFINED' { - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } } } diff --git a/modules.json b/modules.json index 3720638b..c3fa9b8b 100644 --- a/modules.json +++ b/modules.json @@ -20,6 +20,11 @@ "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", "installed_by": ["modules"] }, + "openms/idfilter": { + "branch": "master", + "git_sha": "f1a1aa1931d1774a0735e34669d3b455c31f6a0b", + "installed_by": ["modules"] + }, "openms/idmerger": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", diff --git a/modules/local/openms_idfilter.nf b/modules/local/openms_idfilter.nf deleted file mode 100644 index 21b8ab18..00000000 --- a/modules/local/openms_idfilter.nf +++ /dev/null @@ -1,40 +0,0 @@ -process OPENMS_IDFILTER { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(idxml), val(peptide_filter) - - output: - tuple val(meta), path("*.idXML"), emit: idxml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}_filtered" - def args = task.ext.args ?: '' - - // TODO: Fix such that [] emtpy list is provided as peptide filter, not null - if (peptide_filter != null) { - args += "-whitelist:peptides $peptide_filter" - } - - """ - IDFilter -in $idxml \\ - -out ${prefix}.idXML \\ - -threads $task.cpus \\ - $args - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/nf-core/openms/idfilter/main.nf b/modules/nf-core/openms/idfilter/main.nf new file mode 100644 index 00000000..7bf16569 --- /dev/null +++ b/modules/nf-core/openms/idfilter/main.nf @@ -0,0 +1,57 @@ +process OPENMS_IDFILTER { + tag "$meta.id" + label 'process_single' + + conda "bioconda::openms=3.1.0" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_2' : + 'biocontainers/openms:3.1.0--h8964181_2' }" + + input: + tuple val(meta), path(id_file), path(filter_file) + + output: + tuple val(meta), path("*.{idXML,consensusXML}"), emit: filtered + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def suffix = task.ext.suffix ?: "${id_file.getExtension()}" + // Optional filtering via filter_file + def filter_citerion = task.ext.args2 ?: "-whitelist:peptides" + def filter = filter_file ? "${filter_citerion} ${filter_file}" : "" + + """ + IDFilter -in $id_file \\ + -out ${prefix}.${suffix} \\ + -threads $task.cpus \\ + $filter \\ + $args \\ + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def suffix = task.ext.suffix ?: "${id_file.getExtension()}" + // Optional filtering via filter_file + def filter_citerion = task.ext.args2 ?: "-whitelist:peptides" + def filter = filter_file ? "${filter_citerion} ${filter}" : "" + + """ + touch ${prefix}.${suffix} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/openms/idfilter/meta.yml b/modules/nf-core/openms/idfilter/meta.yml new file mode 100644 index 00000000..2b160746 --- /dev/null +++ b/modules/nf-core/openms/idfilter/meta.yml @@ -0,0 +1,50 @@ +name: "openms_idfilter" +description: Filters peptide/protein identification results by different criteria. +keywords: + - filter + - idXML + - openms + - proteomics +tools: + - "openms": + description: "OpenMS is an open-source software C++ library for LC-MS data management and analyses" + homepage: "https://openms.de" + documentation: "https://openms.readthedocs.io/en/latest/index.html" + tool_dev_url: "https://github.com/OpenMS/OpenMS" + doi: "10.1038/nmeth.3959" + licence: "['BSD']" + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - id_file: + type: file + description: Peptide-spectrum matches. + pattern: "*.{idXML,consensusXML}" + - filter: + type: file + description: Optional idXML file to filter on/out peptides or proteins + patter: "*.{idXML,fasta}" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'test', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - id_file: + type: file + description: Filtered peptide-spectrum matches. + pattern: "*.{idXML,consensusXML}" + +authors: + - "@jonasscheid" +maintainers: + - "@jonasscheid" diff --git a/subworkflows/local/refine_fdr.nf b/subworkflows/local/refine_fdr.nf index 162ab9b9..fdb1e9aa 100644 --- a/subworkflows/local/refine_fdr.nf +++ b/subworkflows/local/refine_fdr.nf @@ -7,8 +7,8 @@ include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../../modules include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../../modules/local/openms_mztabexporter' include { MHCFLURRY_PREDICTPSMS } from '../../modules/local/mhcflurry_predictpsms' include { OPENMS_PERCOLATORADAPTER } from '../../modules/local/openms_percolatoradapter' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../../modules/local/openms_idfilter' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../../modules/local/openms_idfilter' +include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../../modules/nf-core/openms/idfilter/main' +include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../../modules/nf-core/openms/idfilter/main' workflow REFINE_FDR { // Define the input parameters @@ -36,16 +36,17 @@ workflow REFINE_FDR { ch_versions = ch_versions.mix(MHCFLURRY_PREDICTPSMS.out.versions) // Filter psm results by shrinked search space + // TODO: Check if filtering works properly when reevaluating this subworkflow OPENMS_IDFILTER_PSMS(psm_features.combine( MHCFLURRY_PREDICTPSMS.out.idxml, by: [0] )) ch_versions = ch_versions.mix(OPENMS_IDFILTER_PSMS.out.versions) // Recompute percolator fdr on shrinked search space - OPENMS_PERCOLATORADAPTER( OPENMS_IDFILTER_PSMS.out.idxml ) + OPENMS_PERCOLATORADAPTER( OPENMS_IDFILTER_PSMS.out.filtered ) ch_versions = ch_versions.mix(OPENMS_PERCOLATORADAPTER.out.versions) // Filter results by refined fdr - OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], null)]}) + OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], [])]}) ch_versions = ch_versions.mix(OPENMS_IDFILTER_REFINED.out.versions) emit: // Define the information that is returned by this workflow - filter_refined_q_value = OPENMS_IDFILTER_REFINED.out.idxml + filter_refined_q_value = OPENMS_IDFILTER_REFINED.out.filtered versions = ch_versions } diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index de48a53e..c0aadc55 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -73,8 +73,6 @@ include { OPENMS_PEPTIDEINDEXER } from include { MS2RESCORE } from '../modules/local/ms2rescore' include { OPENMS_IDSCORESWITCHER } from '../modules/local/openms_idscoreswitcher' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/local/openms_idfilter' - include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' @@ -102,11 +100,12 @@ include { PREDICT_CLASS2 } from // // MODULE: Installed directly from nf-core/modules // -include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' -include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' -include { OPENMS_IDMERGER } from '../modules/nf-core/openms/idmerger/main' -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' +include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' +include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' +include { OPENMS_IDMERGER } from '../modules/nf-core/openms/idmerger/main' +include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/nf-core/openms/idfilter/main' +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -269,8 +268,7 @@ workflow MHCQUANT { } // Filter by percolator q-value - // TODO: Use empty list instead of null - OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.flatMap { it -> [tuple(it[0], it[1], null)] }) + OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.flatMap { it -> [tuple(it[0], it[1], [])] }) ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions) // @@ -279,7 +277,7 @@ workflow MHCQUANT { if (params.refine_fdr_on_predicted_subset && params.predict_class_1) { // Run the following subworkflow REFINE_FDR ( - OPENMS_IDFILTER_Q_VALUE.out.idxml, + OPENMS_IDFILTER_Q_VALUE.out.filtered, OPENMS_PSMFEATUREEXTRACTOR.out.idxml, peptides_class_1_alleles ) @@ -288,7 +286,7 @@ workflow MHCQUANT { filter_q_value = REFINE_FDR.out.filter_refined_q_value } 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.idxml + filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.filtered } // From 3af6c1b7766b097e3b3f261597abc21f17042827 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 6 Jan 2024 17:08:29 +0000 Subject: [PATCH 041/117] delete custom idfilter script --- bin/IDFilter.py | 90 ------------------------------------------------- 1 file changed, 90 deletions(-) delete mode 100755 bin/IDFilter.py diff --git a/bin/IDFilter.py b/bin/IDFilter.py deleted file mode 100755 index 47d6db80..00000000 --- a/bin/IDFilter.py +++ /dev/null @@ -1,90 +0,0 @@ -#!/usr/bin/env python -# Written by Jonas Scheid under the MIT license - -from pyopenms import * -import pandas as pd -import os -import argparse - - -def parse_args() -> argparse.Namespace: - """ - Parse command line arguments. - - :return: parsed arguments - :rtype: argparse.Namespace - """ - parser = argparse.ArgumentParser(description="Filter idXML by a given whitelist of peptides.") - parser.add_argument("--input", required=True, type=str, help="Input idXML file.") - parser.add_argument( - "--whitelist", required=True, type=str, help="IdXML file, which peptide IDs are used as whitelist filter." - ) - parser.add_argument("--output", required=True, type=str, help="Filtered idXML file.") - - return parser.parse_args() - - -def parse_idxml(path: str) -> tuple[list, list]: - """ - Parse idXML file and return PeptideIdentification and ProteinIdentification objects. - - :param path: path to idXML file - :type path: str - :return: ProteinIdentification and PeptideIdentification objects - :rtype: (list, list) - """ - protein_ids = [] - peptide_ids = [] - IdXMLFile().load(path, protein_ids, peptide_ids) - - return protein_ids, peptide_ids - - -def filter_run(protein_ids, peptide_ids, whitelist) -> tuple[list, list]: - """ - Filter Protein and PeptideIdentifications of one run by a whitelist of PeptideIdentifications. - - :param protein_ids: ProteinIdentification objects - :type protein_ids: list - :param peptide_ids: PeptideIdentification objects - :type peptide_ids: list - :param whitelist: PeptideIdentification objects to keep in the run - :type whitelist: list - """ - filter = IDFilter() - ids_to_keep = [ - peptide_id - for peptide_id in peptide_ids - for hit in peptide_id.getHits() - if hit.getSequence().toString() in whitelist - ] - filter.keepPeptidesWithMatchingSequences(peptide_ids, ids_to_keep, ignore_mods=False) - # We only want to have unique peptide sequences - filter.keepBestPerPeptide(peptide_ids, ignore_mods=False, ignore_charges=False, nr_best_spectrum=1) - filter.removeEmptyIdentifications(peptide_ids) - # We only want to have protein accessions that are referenced by the fdr-filtered peptide hits - filter.removeUnreferencedProteins(protein_ids, peptide_ids) - - return protein_ids, peptide_ids - - -def main(): - args = parse_args() - - # Read idXML files of runs - protein_ids, peptide_ids = parse_idxml(args.input) - - # Read file containing peptides to keep - whitelist_protein_ids, whitelist_peptide_ids = parse_idxml(args.whitelist) - # Get string representation of peptide sequences in fdr_filtered_peptides - whitelist_peptides = [hit.getSequence().toString() for id in whitelist_peptide_ids for hit in id.getHits()] - - # Filter runs for peptides only in the fdr_filtered_peptides list - protein_id_filtered, peptide_ids_filtered = filter_run(protein_ids, peptide_ids, whitelist_peptides) - - # Write filtered run to idXML file - IdXMLFile().store(args.output, protein_id_filtered, peptide_ids_filtered) - - -if __name__ == "__main__": - main() From d4972ca913ac89b0a949d861cbff5fb48bb4b155 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 6 Jan 2024 17:09:32 +0000 Subject: [PATCH 042/117] delete pyopenms idfilter module --- modules/local/pyopenms_idfilter.nf | 34 ------------------------------ 1 file changed, 34 deletions(-) delete mode 100644 modules/local/pyopenms_idfilter.nf diff --git a/modules/local/pyopenms_idfilter.nf b/modules/local/pyopenms_idfilter.nf deleted file mode 100644 index 64531083..00000000 --- a/modules/local/pyopenms_idfilter.nf +++ /dev/null @@ -1,34 +0,0 @@ -process PYOPENMS_IDFILTER { - tag "$meta.id" - label 'process_single' - - conda "bioconda::pyopenms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/pyopenms:3.1.0--py311h9b8898c_0' : - 'biocontainers/pyopenms:3.1.0--py311h9b8898c_0' }" - - input: - tuple val(meta), path(idxml), path(whitelist) - - output: - tuple val(meta), path("*_fdr_filtered.idXML") , emit: filtered - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_fdr_filtered" - - """ - IDFilter.py \\ - --input $idxml \\ - --whitelist $whitelist \\ - --output ${prefix}.idXML - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - pyopenms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} From 27c696fccff856964d3a65f3936fb4e81427fd44 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 8 Jan 2024 15:33:39 +0000 Subject: [PATCH 043/117] replace pyopenms idfilter with nf-core openms module --- conf/modules.config | 16 ++++++++-------- modules/nf-core/openms/idfilter/main.nf | 4 ++-- subworkflows/local/quant.nf | 7 +++---- 3 files changed, 13 insertions(+), 14 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index e7abb88b..54f7a7ea 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -72,6 +72,14 @@ process { ] } + withName: 'OPENMS_IDFILTER_QUANT' { + ext.prefix = {"${meta.id}_fdr_filtered"} + ext.args = "-best:spectrum_per_peptide 'sequence+charge+modification'" + publishDir = [ + enabled: false + ] + } + withName: 'OPENMS_IDFILTER_PSMS' { ext.prefix = {"${meta.id}_pred_filtered"} ext.args = "-whitelist:ignore_modifications" @@ -274,14 +282,6 @@ process { ] } - withName: 'PYOPENMS_IDFILTER' { - publishDir = [ - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] - } - withName: 'OPENMS_FEATUREFINDERIDENTIFICATION' { ext.args = [ "-extract:mz_window ${params.quantification_mz_window}", diff --git a/modules/nf-core/openms/idfilter/main.nf b/modules/nf-core/openms/idfilter/main.nf index 7bf16569..fdc9c13f 100644 --- a/modules/nf-core/openms/idfilter/main.nf +++ b/modules/nf-core/openms/idfilter/main.nf @@ -4,8 +4,8 @@ process OPENMS_IDFILTER { conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_2' : - 'biocontainers/openms:3.1.0--h8964181_2' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(id_file), path(filter_file) diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index 80a0099b..235ff082 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -7,7 +7,7 @@ include { OPENMS_IDRIPPER } from '../../modules/local/openms_idripper' include { OPENMS_IDSCORESWITCHER } from '../../modules/local/openms_idscoreswitcher' -include { PYOPENMS_IDFILTER } from '../../modules/local/pyopenms_idfilter' +include { OPENMS_IDFILTER as OPENMS_IDFILTER_QUANT } from '../../modules/nf-core/openms/idfilter/main' include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../../modules/nf-core/openms/idmerger/main' include { MAP_ALIGNMENT } from './map_alignment' @@ -44,13 +44,12 @@ workflow QUANT { } // Filter runs based on fdr filtered coprocessed percolator output. - // TODO: This is an alternative filtering method that will be replaced by IDFilter with new release of OpenMS - PYOPENMS_IDFILTER( ch_runs_to_be_filtered ).filtered + OPENMS_IDFILTER_QUANT( ch_runs_to_be_filtered ).filtered .map { meta, idxml -> [[id:meta.sample + '_' + meta.condition], [id:meta.id, file:idxml]] } .groupTuple( sort: sortById ) .map { meta, idxml -> [meta, idxml.file] } .set { ch_runs_to_be_aligned } - ch_versions = ch_versions.mix(PYOPENMS_IDFILTER.out.versions) + ch_versions = ch_versions.mix(OPENMS_IDFILTER_QUANT.out.versions) // Align retention times of runs MAP_ALIGNMENT( From 8f1a4119c5ffa4e5fe030ba92f2f0bd25030e2fd Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 9 Jan 2024 14:28:51 +0000 Subject: [PATCH 044/117] add idscoreswitcher nf-core module --- conf/modules.config | 69 ++++++++++--------- modules.json | 5 ++ .../openms/idscoreswitcher/environment.yml | 7 ++ .../nf-core/openms/idscoreswitcher/main.nf | 51 ++++++++++++++ .../nf-core/openms/idscoreswitcher/meta.yml | 49 +++++++++++++ .../openms/idscoreswitcher/tests/main.nf.test | 59 ++++++++++++++++ .../idscoreswitcher/tests/main.nf.test.snap | 60 ++++++++++++++++ .../idscoreswitcher/tests/nextflow.config | 7 ++ .../openms/idscoreswitcher/tests/tags.yml | 2 + subworkflows/local/quant.nf | 14 ++-- 10 files changed, 283 insertions(+), 40 deletions(-) create mode 100644 modules/nf-core/openms/idscoreswitcher/environment.yml create mode 100644 modules/nf-core/openms/idscoreswitcher/main.nf create mode 100644 modules/nf-core/openms/idscoreswitcher/meta.yml create mode 100644 modules/nf-core/openms/idscoreswitcher/tests/main.nf.test create mode 100644 modules/nf-core/openms/idscoreswitcher/tests/main.nf.test.snap create mode 100644 modules/nf-core/openms/idscoreswitcher/tests/nextflow.config create mode 100644 modules/nf-core/openms/idscoreswitcher/tests/tags.yml diff --git a/conf/modules.config b/conf/modules.config index 54f7a7ea..344cbd7f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -124,6 +124,41 @@ process { } +process { + if (!params.skip_quantification) { + withName: 'NFCORE_MHCQUANT:MHCQUANT:QUANT:OPENMS_IDSCORESWITCHER' { + ext.args = [ + "-new_score COMET:xcorr", + "-new_score_orientation higher_better", + "-old_score q-value" + ].join(' ').trim() + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] + } + } +} + +process { + if (params.rescoring_engine == 'mokapot') { + withName: 'NFCORE_MHCQUANT:MHCQUANT:OPENMS_IDSCORESWITCHER' { + ext.prefix = {"${meta.id}"} + ext.args = [ + "-new_score q-value", + "-new_score_orientation lower_better", + "-old_score expect" + ].join(' ').trim() + publishDir = [ + mode: params.publish_dir_mode, + pattern: '*.idXML', + enabled: false + ] + } + } +} + /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Local module configs @@ -322,22 +357,6 @@ process { } -process { - if (!params.skip_quantification) { - withName: 'NFCORE_MHCQUANT:MHCQUANT:QUANT:OPENMS_IDSCORESWITCHER' { - ext.args = [ - "-new_score COMET:xcorr", - "-new_score_orientation higher_better", - "-old_score q-value" - ].join(' ').trim() - publishDir = [ - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] - } - } -} // Refine on predicted subset process { @@ -525,21 +544,3 @@ process { } } } - -process { - if (params.rescoring_engine == 'mokapot') { - withName: 'NFCORE_MHCQUANT:MHCQUANT:OPENMS_IDSCORESWITCHER' { - ext.prefix = {"${meta.id}"} - ext.args = [ - "-new_score q-value", - "-new_score_orientation lower_better", - "-old_score expect" - ].join(' ').trim() - publishDir = [ - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] - } - } -} diff --git a/modules.json b/modules.json index c3fa9b8b..ff24ba34 100644 --- a/modules.json +++ b/modules.json @@ -30,6 +30,11 @@ "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, + "openms/idscoreswitcher": { + "branch": "master", + "git_sha": "733023d250311ee76c46d6863a4e056f9855eb5d", + "installed_by": ["modules"] + }, "openms/peakpickerhires": { "branch": "master", "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", diff --git a/modules/nf-core/openms/idscoreswitcher/environment.yml b/modules/nf-core/openms/idscoreswitcher/environment.yml new file mode 100644 index 00000000..f31b2bca --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/environment.yml @@ -0,0 +1,7 @@ +name: "openms_idscoreswitcher" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::openms=3.1.0" diff --git a/modules/nf-core/openms/idscoreswitcher/main.nf b/modules/nf-core/openms/idscoreswitcher/main.nf new file mode 100644 index 00000000..e2421176 --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/main.nf @@ -0,0 +1,51 @@ +process OPENMS_IDSCORESWITCHER { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3': + 'biocontainers/openms:3.1.0--h8964181_3' }" + + input: + tuple val(meta), path(idxml) + + output: + tuple val(meta), path("*.idXML"), emit: idxml + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + if ("$idxml" == "${prefix}.idXML") error "Input and output names are the same, set prefix in module configuration to disambiguate!" + + """ + IDScoreSwitcher \\ + -in $idxml \\ + -out ${prefix}.idXML \\ + -threads $task.cpus \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + if ("$idxml" == "${prefix}.idXML") error "Input and output names are the same, set prefix in module configuration to disambiguate!" + + """ + touch ${prefix}.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/openms/idscoreswitcher/meta.yml b/modules/nf-core/openms/idscoreswitcher/meta.yml new file mode 100644 index 00000000..6e1a6e19 --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/meta.yml @@ -0,0 +1,49 @@ +name: "openms_idscoreswitcher" +description: Switches between different scores of peptide or protein hits in identification data +keywords: + - switch + - score + - idXML + - openms + - proteomics +tools: + - openms: + description: "OpenMS is an open-source software C++ library for LC-MS data management and analyses" + homepage: "https://openms.de" + documentation: "https://openms.readthedocs.io/en/latest/index.html" + tool_dev_url: "https://github.com/OpenMS/OpenMS" + doi: "10.1038/nmeth.3959" + licence: ["BSD"] + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - idxml: + type: file + description: Identification file containing a primary PSM score + pattern: "*.{idXML}" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - idxml: + type: file + description: | + Identification file containing a new primary PSM score + obtained from a specified meta value + pattern: "*.{idXML}" + +authors: + - "@jonasscheid" +maintainers: + - "@jonasscheid" diff --git a/modules/nf-core/openms/idscoreswitcher/tests/main.nf.test b/modules/nf-core/openms/idscoreswitcher/tests/main.nf.test new file mode 100644 index 00000000..bb4aa1e9 --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/tests/main.nf.test @@ -0,0 +1,59 @@ +nextflow_process { + + name "Test Process OPENMS_IDSCORESWITCHER" + script "../main.nf" + process "OPENMS_IDSCORESWITCHER" + config "./nextflow.config" + + tag "modules" + tag "modules_nfcore" + tag "openms" + tag "openms/idscoreswitcher" + + test("proteomics - switch_score - idxml") { + + when { + process { + """ + input[0] = [ + [id:'test'], + file(params.test_data['proteomics']['openms']['idxml1'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("proteomics - switch_score - idxml - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [id:'test'], + file(params.test_data['proteomics']['openms']['idxml1'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/openms/idscoreswitcher/tests/main.nf.test.snap b/modules/nf-core/openms/idscoreswitcher/tests/main.nf.test.snap new file mode 100644 index 00000000..3d9d95a4 --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/tests/main.nf.test.snap @@ -0,0 +1,60 @@ +{ + "proteomics - switch_score - idxml - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,fc26aec256a1ab21dd6eec546146e7f5" + ], + "idxml": [ + [ + { + "id": "test" + }, + "test.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,fc26aec256a1ab21dd6eec546146e7f5" + ] + } + ], + "timestamp": "2024-01-05T15:38:28.11227936" + }, + "proteomics - switch_score - idxml": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.idXML:md5,c9cb1593610b60cc1d9ca2c4defab690" + ] + ], + "1": [ + "versions.yml:md5,fc26aec256a1ab21dd6eec546146e7f5" + ], + "idxml": [ + [ + { + "id": "test" + }, + "test.idXML:md5,c9cb1593610b60cc1d9ca2c4defab690" + ] + ], + "versions": [ + "versions.yml:md5,fc26aec256a1ab21dd6eec546146e7f5" + ] + } + ], + "timestamp": "2024-01-05T15:38:21.402742579" + } +} \ No newline at end of file diff --git a/modules/nf-core/openms/idscoreswitcher/tests/nextflow.config b/modules/nf-core/openms/idscoreswitcher/tests/nextflow.config new file mode 100644 index 00000000..a2239682 --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/tests/nextflow.config @@ -0,0 +1,7 @@ +process { + + withName:OPENMS_IDSCORESWITCHER { + ext.args = "-new_score COMET:xcorr -new_score_orientation higher_better" + } + +} diff --git a/modules/nf-core/openms/idscoreswitcher/tests/tags.yml b/modules/nf-core/openms/idscoreswitcher/tests/tags.yml new file mode 100644 index 00000000..ff6d13f8 --- /dev/null +++ b/modules/nf-core/openms/idscoreswitcher/tests/tags.yml @@ -0,0 +1,2 @@ +openms/idscoreswitcher: + - "modules/nf-core/openms/idscoreswitcher/**" diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index 235ff082..0c97baad 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -6,7 +6,7 @@ */ include { OPENMS_IDRIPPER } from '../../modules/local/openms_idripper' -include { OPENMS_IDSCORESWITCHER } from '../../modules/local/openms_idscoreswitcher' +include { OPENMS_IDSCORESWITCHER } from '../../modules/nf-core/openms/idscoreswitcher/main' include { OPENMS_IDFILTER as OPENMS_IDFILTER_QUANT } from '../../modules/nf-core/openms/idfilter/main' include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../../modules/nf-core/openms/idmerger/main' @@ -28,21 +28,23 @@ workflow QUANT { // Rip post-percolator idXML files and manipulate such that we end up with [meta_run1, idxml_run1, pout_filtered] [meta_run2, idxml_run2, pout_filtered] ... OPENMS_IDRIPPER( merged_pout ).ripped .join( merge_meta_map ) - .join( filter_q_value ) + //.join( filter_q_value ) // TODO: fdrfiltered is not needed for idscore switching, but for idfilter. This will be adressed in the next refacoring of the workflow - .map { group_meta, ripped, meta, fdrfiltered -> [meta, ripped, fdrfiltered] } + .map { group_meta, ripped, meta -> [meta, ripped] } .transpose() .set { ch_ripped_pout } ch_versions = ch_versions.mix(OPENMS_IDRIPPER.out.versions) - + ch_ripped_pout.view() // Switch to xcorr for filtering since q-values are set to 1 with peptide-level-fdr if (params.fdr_level == 'peptide_level_fdrs'){ - ch_runs_to_be_filtered = OPENMS_IDSCORESWITCHER( ch_ripped_pout ).switched_idxml + ch_runs_to_be_filtered = OPENMS_IDSCORESWITCHER( ch_ripped_pout ).idxml + .join( filter_q_value ) ch_versions = ch_versions.mix(OPENMS_IDSCORESWITCHER.out.versions) } else { ch_runs_to_be_filtered = ch_ripped_pout + .join( filter_q_value ) } - + ch_runs_to_be_filtered.view() // Filter runs based on fdr filtered coprocessed percolator output. OPENMS_IDFILTER_QUANT( ch_runs_to_be_filtered ).filtered .map { meta, idxml -> [[id:meta.sample + '_' + meta.condition], [id:meta.id, file:idxml]] } From e37e9d6a9af2bd158001ccf196c85b692014b84a Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 12 Jan 2024 16:49:29 +0100 Subject: [PATCH 045/117] add nf-core module idripper, remove local --- conf/modules.config | 14 ++-- modules.json | 5 ++ modules/local/openms_idripper.nf | 34 --------- .../nf-core/openms/idripper/environment.yml | 7 ++ modules/nf-core/openms/idripper/main.nf | 50 +++++++++++++ modules/nf-core/openms/idripper/meta.yml | 46 ++++++++++++ .../openms/idripper/tests/main.nf.test | 70 ++++++++++++++++++ .../openms/idripper/tests/main.nf.test.snap | 72 +++++++++++++++++++ .../openms/idripper/tests/nextflow.config | 7 ++ .../nf-core/openms/idripper/tests/tags.yml | 2 + 10 files changed, 265 insertions(+), 42 deletions(-) delete mode 100644 modules/local/openms_idripper.nf create mode 100644 modules/nf-core/openms/idripper/environment.yml create mode 100644 modules/nf-core/openms/idripper/main.nf create mode 100644 modules/nf-core/openms/idripper/meta.yml create mode 100644 modules/nf-core/openms/idripper/tests/main.nf.test create mode 100644 modules/nf-core/openms/idripper/tests/main.nf.test.snap create mode 100644 modules/nf-core/openms/idripper/tests/nextflow.config create mode 100644 modules/nf-core/openms/idripper/tests/tags.yml diff --git a/conf/modules.config b/conf/modules.config index 344cbd7f..26e971d3 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -105,6 +105,12 @@ process { ] } + withName: 'OPENMS_IDRIPPER' { + publishDir = [ + enabled: false + ] + } + withName: CUSTOM_DUMPSOFTWAREVERSIONS { publishDir = [ path: { "${params.outdir}/pipeline_info" }, @@ -309,14 +315,6 @@ process { ] } - withName: 'OPENMS_IDRIPPER' { - publishDir = [ - mode: params.publish_dir_mode, - pattern: '*.idXML', - enabled: false - ] - } - withName: 'OPENMS_FEATUREFINDERIDENTIFICATION' { ext.args = [ "-extract:mz_window ${params.quantification_mz_window}", diff --git a/modules.json b/modules.json index ff24ba34..a40b93c5 100644 --- a/modules.json +++ b/modules.json @@ -30,6 +30,11 @@ "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", "installed_by": ["modules"] }, + "openms/idripper": { + "branch": "master", + "git_sha": "82ae8a2a96e84fffb89b57f1ae8bf35ff4ae5f57", + "installed_by": ["modules"] + }, "openms/idscoreswitcher": { "branch": "master", "git_sha": "733023d250311ee76c46d6863a4e056f9855eb5d", diff --git a/modules/local/openms_idripper.nf b/modules/local/openms_idripper.nf deleted file mode 100644 index f0bcc633..00000000 --- a/modules/local/openms_idripper.nf +++ /dev/null @@ -1,34 +0,0 @@ -process OPENMS_IDRIPPER { - tag "${meta.id}" - label 'process_single' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(merged_idxml) - - output: - tuple val(meta), path("*.idXML"), emit: ripped - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - - """ - IDRipper -in $merged_idxml \\ - -out . \\ - -threads $task.cpus \\ - $args - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/nf-core/openms/idripper/environment.yml b/modules/nf-core/openms/idripper/environment.yml new file mode 100644 index 00000000..565bdaf7 --- /dev/null +++ b/modules/nf-core/openms/idripper/environment.yml @@ -0,0 +1,7 @@ +name: "openms_idripper" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::openms=3.1.0" diff --git a/modules/nf-core/openms/idripper/main.nf b/modules/nf-core/openms/idripper/main.nf new file mode 100644 index 00000000..7350af42 --- /dev/null +++ b/modules/nf-core/openms/idripper/main.nf @@ -0,0 +1,50 @@ +process OPENMS_IDRIPPER { + tag "$meta.id" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3': + 'biocontainers/openms:3.1.0--h8964181_3' }" + + input: + tuple val(meta), path(merged_idxml) + + output: + tuple val(meta), path("*.idXML"), emit: idxmls + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + """ + IDRipper \\ + -in $merged_idxml \\ + -out . \\ + -threads $task.cpus \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + + """ + touch ${prefix}_1.idXML + touch ${prefix}_2.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/openms/idripper/meta.yml b/modules/nf-core/openms/idripper/meta.yml new file mode 100644 index 00000000..0f6a3e98 --- /dev/null +++ b/modules/nf-core/openms/idripper/meta.yml @@ -0,0 +1,46 @@ +name: openms_idripper +description: Split a merged identification file into their originating identification files +keywords: + - split + - idXML + - openms + - proteomics +tools: + - openms: + description: "OpenMS is an open-source software C++ library for LC-MS data management and analyses" + homepage: "https://openms.de" + documentation: "https://openms.readthedocs.io/en/latest/index.html" + tool_dev_url: "https://github.com/OpenMS/OpenMS" + doi: "10.1038/nmeth.3959" + licence: ["BSD"] + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - merged_idxml: + type: file + description: Merged idXML file + pattern: "*.{idXML}" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - idxmls: + type: file + description: Multiple idXML files + pattern: "*.{idXML}" + +authors: + - "@jonasscheid" +maintainers: + - "@jonasscheid" diff --git a/modules/nf-core/openms/idripper/tests/main.nf.test b/modules/nf-core/openms/idripper/tests/main.nf.test new file mode 100644 index 00000000..223f378e --- /dev/null +++ b/modules/nf-core/openms/idripper/tests/main.nf.test @@ -0,0 +1,70 @@ +nextflow_process { + + name "Test Process OPENMS_IDRIPPER" + script "../main.nf" + process "OPENMS_IDRIPPER" + config "./nextflow.config" + + tag "modules" + tag "modules_nfcore" + tag "openms" + tag "openms/idmerger" + tag "openms/idripper" + + setup { + run("OPENMS_IDMERGER") { + script "../../idmerger/main.nf" + process { + """ + input[0] = Channel.fromList([ + tuple([id:'test'], + [ + file(params.test_data['proteomics']['openms']['idxml1'], checkIfExists: true), + file(params.test_data['proteomics']['openms']['idxml2'], checkIfExists: true) + ] + ) + ]) + """ + } + } + } + + test("proteomics - split - idxml") { + + when { + process { + """ + input[0] = OPENMS_IDMERGER.out.idxml + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + + test("proteomics - split - idxml - stub") { + + options "-stub" + + when { + process { + """ + input[0] = OPENMS_IDMERGER.out.idxml + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/openms/idripper/tests/main.nf.test.snap b/modules/nf-core/openms/idripper/tests/main.nf.test.snap new file mode 100644 index 00000000..2b58f423 --- /dev/null +++ b/modules/nf-core/openms/idripper/tests/main.nf.test.snap @@ -0,0 +1,72 @@ +{ + "proteomics - split - idxml": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + [ + "HepG2_rep1_small.idXML:md5,ca1c4549a42e0b0c0be8345cf5062dfd", + "HepG2_rep2_small.idXML:md5,14a4e9a7dca3c62db38b6345a63d80d5" + ] + ] + ], + "1": [ + "versions.yml:md5,7a7ebf177e4987780b6371dab640e6c0" + ], + "idxmls": [ + [ + { + "id": "test" + }, + [ + "HepG2_rep1_small.idXML:md5,ca1c4549a42e0b0c0be8345cf5062dfd", + "HepG2_rep2_small.idXML:md5,14a4e9a7dca3c62db38b6345a63d80d5" + ] + ] + ], + "versions": [ + "versions.yml:md5,7a7ebf177e4987780b6371dab640e6c0" + ] + } + ], + "timestamp": "2024-01-05T10:53:57.761966016" + }, + "proteomics - split - idxml - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + [ + "test_1.idXML:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_2.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "1": [ + "versions.yml:md5,7a7ebf177e4987780b6371dab640e6c0" + ], + "idxmls": [ + [ + { + "id": "test" + }, + [ + "test_1.idXML:md5,d41d8cd98f00b204e9800998ecf8427e", + "test_2.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ] + ], + "versions": [ + "versions.yml:md5,7a7ebf177e4987780b6371dab640e6c0" + ] + } + ], + "timestamp": "2024-01-05T10:54:05.672792514" + } +} \ No newline at end of file diff --git a/modules/nf-core/openms/idripper/tests/nextflow.config b/modules/nf-core/openms/idripper/tests/nextflow.config new file mode 100644 index 00000000..20754f56 --- /dev/null +++ b/modules/nf-core/openms/idripper/tests/nextflow.config @@ -0,0 +1,7 @@ +process { + + withName:OPENMS_IDMERGER { + ext.args = "-annotate_file_origin true -merge_proteins_add_PSMs" + } + +} diff --git a/modules/nf-core/openms/idripper/tests/tags.yml b/modules/nf-core/openms/idripper/tests/tags.yml new file mode 100644 index 00000000..cf17c062 --- /dev/null +++ b/modules/nf-core/openms/idripper/tests/tags.yml @@ -0,0 +1,2 @@ +openms/idripper: + - "modules/nf-core/openms/idripper/**" From 2719b6128e947dccc91a57f03fb62c2881b19b1f Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 12 Jan 2024 17:46:55 +0100 Subject: [PATCH 046/117] introduce spectra meta key for easier merge and splitting, adjust quant subworkflow accordingly --- modules.json | 34 +++++++++++++++++------- subworkflows/local/input_check.nf | 11 ++++---- subworkflows/local/quant.nf | 44 ++++++++++++++++++------------- workflows/mhcquant.nf | 8 +++--- 4 files changed, 60 insertions(+), 37 deletions(-) diff --git a/modules.json b/modules.json index a40b93c5..7f31aeb7 100644 --- a/modules.json +++ b/modules.json @@ -8,45 +8,61 @@ "custom/dumpsoftwareversions": { "branch": "master", "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "multiqc": { "branch": "master", "git_sha": "4ab13872435962dadc239979554d13709e20bf29", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "openms/decoydatabase": { "branch": "master", "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "openms/idfilter": { "branch": "master", "git_sha": "f1a1aa1931d1774a0735e34669d3b455c31f6a0b", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "openms/idmerger": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "openms/idripper": { "branch": "master", "git_sha": "82ae8a2a96e84fffb89b57f1ae8bf35ff4ae5f57", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "openms/idscoreswitcher": { "branch": "master", "git_sha": "733023d250311ee76c46d6863a4e056f9855eb5d", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] }, "openms/peakpickerhires": { "branch": "master", "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", - "installed_by": ["modules"] + "installed_by": [ + "modules" + ] } } } } } -} +} \ No newline at end of file diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf index 087d71c0..16421f42 100644 --- a/subworkflows/local/input_check.nf +++ b/subworkflows/local/input_check.nf @@ -30,12 +30,13 @@ def create_ms_channel(LinkedHashMap row) { meta.ext = row.Extension // add path(s) of the data file(s) to the meta map - def ms_meta = [] - - if (!file(row.ReplicateFileName).exists()) { + def ms_file = file(row.ReplicateFileName) + if (!ms_file.exists()) { exit 1, "ERROR: Please check input samplesheet -> MS file does not exist!\n${row.ReplicateFileName}" - } else { - ms_meta = [ meta, [ file(row.ReplicateFileName) ] ] } + + meta.spectra = ms_file.baseName + ms_meta = [ meta, [ ms_file ] ] + return ms_meta } diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index 0c97baad..a256c001 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -5,7 +5,7 @@ * Finally, it performs the quantification and emits the consensusXML file */ -include { OPENMS_IDRIPPER } from '../../modules/local/openms_idripper' +include { OPENMS_IDRIPPER } from '../../modules/nf-core/openms/idripper/main' include { OPENMS_IDSCORESWITCHER } from '../../modules/nf-core/openms/idscoreswitcher/main' include { OPENMS_IDFILTER as OPENMS_IDFILTER_QUANT } from '../../modules/nf-core/openms/idfilter/main' include { OPENMS_IDMERGER as OPENMS_IDMERGER_QUANT } from '../../modules/nf-core/openms/idmerger/main' @@ -25,31 +25,37 @@ workflow QUANT { main: ch_versions = Channel.empty() - // Rip post-percolator idXML files and manipulate such that we end up with [meta_run1, idxml_run1, pout_filtered] [meta_run2, idxml_run2, pout_filtered] ... - OPENMS_IDRIPPER( merged_pout ).ripped - .join( merge_meta_map ) - //.join( filter_q_value ) - // TODO: fdrfiltered is not needed for idscore switching, but for idfilter. This will be adressed in the next refacoring of the workflow - .map { group_meta, ripped, meta -> [meta, ripped] } - .transpose() - .set { ch_ripped_pout } + // Rip post-percolator idXML files and manipulate such that we end up with [meta_run1, idxml_run1] [meta_run2, idxml_run2] ... + // We need to make sure that the order of the runs is the same as in the mzml files since IDRipper always sorts the runs + // (and nextflow does not guarantee the order of the maps in merged_meta_map) + OPENMS_IDRIPPER( merged_pout ).idxmls + .flatMap { merged_meta, idxmls -> idxmls.collect { file -> [[spectra: file.baseName], file] } } + // join on file basename to make sure that the order of the runs is the same as in the mzml files + // Is there a smoother way to do this? + .join( merge_meta_map + .flatMap { merged_meta, metas -> metas } + .map { meta -> [[spectra:meta.spectra], meta]} ) + .map { spectra, idxmls, meta -> [meta, idxmls] } + .set { ch_ripped_idxml } + ch_versions = ch_versions.mix(OPENMS_IDRIPPER.out.versions) - ch_ripped_pout.view() // Switch to xcorr for filtering since q-values are set to 1 with peptide-level-fdr if (params.fdr_level == 'peptide_level_fdrs'){ - ch_runs_to_be_filtered = OPENMS_IDSCORESWITCHER( ch_ripped_pout ).idxml - .join( filter_q_value ) + ch_runs_score_switched = OPENMS_IDSCORESWITCHER( ch_ripped_idxml ).idxml ch_versions = ch_versions.mix(OPENMS_IDSCORESWITCHER.out.versions) } else { - ch_runs_to_be_filtered = ch_ripped_pout - .join( filter_q_value ) + ch_runs_score_switched = ch_ripped_idxml } - ch_runs_to_be_filtered.view() + ch_runs_score_switched + .map { meta, idxml -> [[id: meta.sample + '_' + meta.condition], meta, idxml] } + .combine(filter_q_value, by:0) + .map { merge_id, meta, idxml, q_value -> [meta, idxml, q_value] } + .set { ch_runs_to_filter} + // Filter runs based on fdr filtered coprocessed percolator output. - OPENMS_IDFILTER_QUANT( ch_runs_to_be_filtered ).filtered - .map { meta, idxml -> [[id:meta.sample + '_' + meta.condition], [id:meta.id, file:idxml]] } - .groupTuple( sort: sortById ) - .map { meta, idxml -> [meta, idxml.file] } + OPENMS_IDFILTER_QUANT( ch_runs_to_filter ).filtered + .map { meta, idxml -> [[id:meta.sample + '_' + meta.condition], idxml] } + .groupTuple() .set { ch_runs_to_be_aligned } ch_versions = ch_versions.mix(OPENMS_IDFILTER_QUANT.out.versions) diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index c0aadc55..70f7f168 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -71,7 +71,6 @@ include { OPENMS_FILEFILTER } from include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' include { MS2RESCORE } from '../modules/local/ms2rescore' -include { OPENMS_IDSCORESWITCHER } from '../modules/local/openms_idscoreswitcher' include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' @@ -103,6 +102,7 @@ include { PREDICT_CLASS2 } from include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' include { OPENMS_IDMERGER } from '../modules/nf-core/openms/idmerger/main' +include { OPENMS_IDSCORESWITCHER } from '../modules/nf-core/openms/idscoreswitcher/main.nf' include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/nf-core/openms/idfilter/main' include { MULTIQC } from '../modules/nf-core/multiqc/main' include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' @@ -141,11 +141,11 @@ workflow MHCQUANT { .branch { meta, filename -> raw : meta.ext == 'raw' - return [ meta.subMap('id', 'sample', 'condition'), filename ] + return [ meta.subMap('id', 'sample', 'condition', 'spectra'), filename ] mzml : meta.ext == 'mzml' - return [ meta.subMap('id', 'sample', 'condition'), filename ] + return [ meta.subMap('id', 'sample', 'condition', 'spectra'), filename ] tdf : meta.ext == 'd' - return [ meta.subMap('id', 'sample', 'condition'), filename ] + return [ meta.subMap('id', 'sample', 'condition', 'spectra'), filename ] other : true } .set { branched_ms_files } From f30c2b6444a4ef14fa70e2d5fe0da087515c166c Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 23 Jan 2024 14:37:25 +0000 Subject: [PATCH 047/117] change to docker process.containerOptions, fix percolator test profile --- conf/modules.config | 1 + conf/test_percolator.config | 2 +- nextflow.config | 18 +++++++++--------- 3 files changed, 11 insertions(+), 10 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 6516691f..edcdeb6e 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -157,6 +157,7 @@ process { } withName: 'MS2RESCORE' { + containerOptions = '-u $(id -u) -e "HOME=${HOME}" -v $HOME:$HOME' ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", "--ms2pip_model ${params.ms2pip_model}", diff --git a/conf/test_percolator.config b/conf/test_percolator.config index bb8a95e3..1bf06c6e 100644 --- a/conf/test_percolator.config +++ b/conf/test_percolator.config @@ -25,5 +25,5 @@ params { // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true - rescoring_engine = 'mokapot' + rescoring_engine = 'percolator' } diff --git a/nextflow.config b/nextflow.config index db58737e..40ed6bb5 100644 --- a/nextflow.config +++ b/nextflow.config @@ -161,17 +161,17 @@ profiles { apptainer.enabled = false } docker { - docker.enabled = true - conda.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - docker.runOptions = '' + docker.enabled = true + conda.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + process.containerOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '--platform=linux/amd64' + process.containerOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { singularity.enabled = true From 065e3240517e27a5c7a4295ce94ddc8945737083 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 23 Jan 2024 14:54:36 +0000 Subject: [PATCH 048/117] add flags that have been set by userEmulation previously --- conf/modules.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index edcdeb6e..f712a61a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -157,7 +157,7 @@ process { } withName: 'MS2RESCORE' { - containerOptions = '-u $(id -u) -e "HOME=${HOME}" -v $HOME:$HOME' + containerOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", "--ms2pip_model ${params.ms2pip_model}", From 9bc32e35f10a8d667f9ca79fa7dd2a67a8f4edb4 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 23 Jan 2024 15:30:08 +0000 Subject: [PATCH 049/117] pin prettier version to pass linting --- .github/workflows/linting.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 905c58e4..5c001706 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -32,7 +32,7 @@ jobs: - uses: actions/setup-node@v4 - name: Install Prettier - run: npm install -g prettier + run: npm install -g prettier@3.1.0 - name: Run Prettier --check run: prettier --check ${GITHUB_WORKSPACE} From 0af6d95fae294ffb11317918a5cdc6ae03662a6e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 29 Jan 2024 08:47:43 +0000 Subject: [PATCH 050/117] try former userEmulation settings in docker.runOptions --- conf/modules.config | 1 - nextflow.config | 4 ++-- 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index f712a61a..6516691f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -157,7 +157,6 @@ process { } withName: 'MS2RESCORE' { - containerOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", "--ms2pip_model ${params.ms2pip_model}", diff --git a/nextflow.config b/nextflow.config index 40ed6bb5..0332c165 100644 --- a/nextflow.config +++ b/nextflow.config @@ -168,10 +168,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - process.containerOptions = '-u $(id -u):$(id -g)' + docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' } arm { - process.containerOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME --platform=linux/amd64' } singularity { singularity.enabled = true From fab553040867a4566d83c48efad408ce63ec995d Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Mon, 29 Jan 2024 15:12:25 +0000 Subject: [PATCH 051/117] Template update for nf-core/tools version 2.12 --- .editorconfig | 8 + .github/workflows/awsfulltest.yml | 2 +- .github/workflows/awstest.yml | 2 +- .github/workflows/branch.yml | 2 +- .github/workflows/clean-up.yml | 2 +- .github/workflows/download_pipeline.yml | 67 +++++ .github/workflows/fix-linting.yml | 72 +++-- .github/workflows/linting.yml | 61 +--- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 4 +- .gitpod.yml | 1 + .pre-commit-config.yaml | 7 +- README.md | 8 +- assets/email_template.html | 2 +- assets/email_template.txt | 2 +- assets/nf-core-mhcquant_logo_light.png | Bin 72389 -> 75661 bytes docs/images/nf-core-mhcquant_logo_dark.png | Bin 72464 -> 27524 bytes docs/images/nf-core-mhcquant_logo_light.png | Bin 72389 -> 23820 bytes lib/WorkflowMain.groovy | 16 +- lib/nfcore_external_java_deps.jar | Bin 2291171 -> 0 bytes main.nf | 2 +- modules.json | 6 +- .../dumpsoftwareversions/environment.yml | 2 +- .../custom/dumpsoftwareversions/main.nf | 4 +- .../dumpsoftwareversions/tests/main.nf.test | 7 +- .../tests/main.nf.test.snap | 50 ++-- modules/nf-core/fastqc/tests/main.nf.test | 265 ++++++++++++------ .../nf-core/fastqc/tests/main.nf.test.snap | 12 +- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 6 +- modules/nf-core/multiqc/meta.yml | 1 - modules/nf-core/multiqc/tests/main.nf.test | 48 +++- .../nf-core/multiqc/tests/main.nf.test.snap | 21 ++ nextflow.config | 3 +- pyproject.toml | 17 +- workflows/mhcquant.nf | 7 + 36 files changed, 490 insertions(+), 221 deletions(-) create mode 100644 .github/workflows/download_pipeline.yml delete mode 100644 lib/nfcore_external_java_deps.jar create mode 100644 modules/nf-core/multiqc/tests/main.nf.test.snap diff --git a/.editorconfig b/.editorconfig index b6b31907..9b990088 100644 --- a/.editorconfig +++ b/.editorconfig @@ -22,3 +22,11 @@ indent_size = unset [/assets/email*] indent_size = unset + +# ignore Readme +[README.md] +indent_style = unset + +# ignore python +[*.{py}] +indent_style = unset diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 31969965..bbe2f078 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -31,7 +31,7 @@ jobs: } profiles: test_full - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 5b9fa054..ab4fd41a 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -25,7 +25,7 @@ jobs: } profiles: test - - uses: actions/upload-artifact@v3 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index d4730960..2e9972f5 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -19,7 +19,7 @@ jobs: # 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 + uses: mshick/add-pr-comment@v2 with: message: | ## This PR is against the `master` branch :x: diff --git a/.github/workflows/clean-up.yml b/.github/workflows/clean-up.yml index 694e90ec..e37cfda5 100644 --- a/.github/workflows/clean-up.yml +++ b/.github/workflows/clean-up.yml @@ -10,7 +10,7 @@ jobs: issues: write pull-requests: write steps: - - uses: actions/stale@v7 + - uses: actions/stale@v9 with: stale-issue-message: "This issue has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment otherwise this issue will be closed in 20 days." stale-pr-message: "This PR has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment if it is still useful." diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml new file mode 100644 index 00000000..8611458a --- /dev/null +++ b/.github/workflows/download_pipeline.yml @@ -0,0 +1,67 @@ +name: Test successful pipeline download with 'nf-core download' + +# Run the workflow when: +# - dispatched manually +# - when a PR is opened or reopened to master branch +# - the head branch of the pull request is updated, i.e. if fixes for a release are pushed last minute to dev. +on: + workflow_dispatch: + pull_request: + types: + - opened + branches: + - master + pull_request_target: + branches: + - master + +env: + NXF_ANSI_LOG: false + +jobs: + download: + runs-on: ubuntu-latest + steps: + - name: Install Nextflow + uses: nf-core/setup-nextflow@v1 + + - uses: actions/setup-python@v5 + with: + python-version: "3.11" + architecture: "x64" + - uses: eWaterCycle/setup-singularity@v7 + with: + singularity-version: 3.8.3 + + - name: Install dependencies + run: | + python -m pip install --upgrade pip + pip install git+https://github.com/nf-core/tools.git@dev + + - name: Get the repository name and current branch set as environment variable + run: | + echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> ${GITHUB_ENV} + echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> ${GITHUB_ENV} + echo "REPO_BRANCH=${GITHUB_REF#refs/heads/}" >> ${GITHUB_ENV} + + - name: Download the pipeline + env: + NXF_SINGULARITY_CACHEDIR: ./ + run: | + nf-core download ${{ env.REPO_LOWERCASE }} \ + --revision ${{ env.REPO_BRANCH }} \ + --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ + --compress "none" \ + --container-system 'singularity' \ + --container-library "quay.io" -l "docker.io" -l "ghcr.io" \ + --container-cache-utilisation 'amend' \ + --download-configuration + + - name: Inspect download + run: tree ./${{ env.REPOTITLE_LOWERCASE }} + + - name: Run the downloaded pipeline + env: + NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_HOME_MOUNT: true + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index 0ef08c54..0ffe23f8 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -4,7 +4,7 @@ on: types: [created] jobs: - deploy: + fix-linting: # Only run if comment is on a PR with the main repo, and if it contains the magic keywords if: > contains(github.event.comment.html_url, '/pull/') && @@ -13,10 +13,17 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@v4 + - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 with: token: ${{ secrets.nf_core_bot_auth_token }} + # indication that the linting is being fixed + - name: React on comment + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: eyes + # Action runs on the issue comment, so we don't get the PR by default # Use the gh cli to check out the PR - name: Checkout Pull Request @@ -24,32 +31,59 @@ jobs: env: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} - - uses: actions/setup-node@v4 + # Install and run pre-commit + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + with: + python-version: 3.11 - - name: Install Prettier - run: npm install -g prettier @prettier/plugin-php + - name: Install pre-commit + run: pip install pre-commit - # Check that we actually need to fix something - - name: Run 'prettier --check' - id: prettier_status - run: | - if prettier --check ${GITHUB_WORKSPACE}; then - echo "result=pass" >> $GITHUB_OUTPUT - else - echo "result=fail" >> $GITHUB_OUTPUT - fi + - name: Run pre-commit + id: pre-commit + run: pre-commit run --all-files + continue-on-error: true - - name: Run 'prettier --write' - if: steps.prettier_status.outputs.result == 'fail' - run: prettier --write ${GITHUB_WORKSPACE} + # indication that the linting has finished + - name: react if linting finished succesfully + if: steps.pre-commit.outcome == 'success' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: "+1" - name: Commit & push changes - if: steps.prettier_status.outputs.result == 'fail' + id: commit-and-push + if: steps.pre-commit.outcome == 'failure' run: | git config user.email "core@nf-co.re" git config user.name "nf-core-bot" git config push.default upstream git add . git status - git commit -m "[automated] Fix linting with Prettier" + git commit -m "[automated] Fix code linting" git push + + - name: react if linting errors were fixed + id: react-if-fixed + if: steps.commit-and-push.outcome == 'success' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: hooray + + - name: react if linting errors were not fixed + if: steps.commit-and-push.outcome == 'failure' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + comment-id: ${{ github.event.comment.id }} + reactions: confused + + - name: react if linting errors were not fixed + if: steps.commit-and-push.outcome == 'failure' + uses: peter-evans/create-or-update-comment@71345be0265236311c031f5c7866368bd1eff043 # v4 + with: + issue-number: ${{ github.event.issue.number }} + body: | + @${{ github.actor }} I tried to fix the linting errors, but it didn't work. Please fix them manually. + See [CI log](https://github.com/nf-core/mhcquant/actions/runs/${{ github.run_id }}) for more details. diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 905c58e4..81cd098e 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -11,61 +11,22 @@ on: types: [published] jobs: - EditorConfig: + pre-commit: runs-on: ubuntu-latest steps: - uses: actions/checkout@v4 - - uses: actions/setup-node@v4 - - - name: Install editorconfig-checker - run: npm install -g editorconfig-checker - - - name: Run ECLint check - run: editorconfig-checker -exclude README.md $(find .* -type f | grep -v '.git\|.py\|.md\|json\|yml\|yaml\|html\|css\|work\|.nextflow\|build\|nf_core.egg-info\|log.txt\|Makefile') - - Prettier: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - - uses: actions/setup-node@v4 - - - name: Install Prettier - run: npm install -g prettier - - - name: Run Prettier --check - run: prettier --check ${GITHUB_WORKSPACE} - - PythonBlack: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - - name: Check code lints with Black - uses: psf/black@stable - - # 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 + - name: Set up Python 3.11 + uses: actions/setup-python@v5 with: - message: | - ## Python linting (`black`) 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 [`black`](https://black.readthedocs.io/en/stable/): `pip install black` - * Fix formatting errors in your pipeline: `black .` - - Once you push these changes the test should pass, and you can hide this comment :+1: + python-version: 3.11 + cache: "pip" - We highly recommend setting up Black in your code editor so that this formatting is done automatically on save. Ask about it on Slack for help! + - name: Install pre-commit + run: pip install pre-commit - Thanks again for your contribution! - repo-token: ${{ secrets.GITHUB_TOKEN }} - allow-repeats: false + - name: Run pre-commit + run: pre-commit run --all-files nf-core: runs-on: ubuntu-latest @@ -76,7 +37,7 @@ jobs: - name: Install Nextflow uses: nf-core/setup-nextflow@v1 - - uses: actions/setup-python@v4 + - uses: actions/setup-python@v5 with: python-version: "3.11" architecture: "x64" @@ -99,7 +60,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@v3 + uses: actions/upload-artifact@v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 0bbcd30f..147bcd10 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@v2 + uses: dawidd6/action-download-artifact@v3 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index 6ad33927..21ac3f06 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -24,7 +24,7 @@ jobs: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@v4 + - uses: actions/setup-python@v5 with: python-version: "3.10" - name: Install dependencies @@ -56,7 +56,7 @@ jobs: bsky-post: runs-on: ubuntu-latest steps: - - uses: zentered/bluesky-post-action@v0.0.2 + - uses: zentered/bluesky-post-action@v0.1.0 with: post: | Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! diff --git a/.gitpod.yml b/.gitpod.yml index acf72695..363d5b1d 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -7,6 +7,7 @@ tasks: - name: unset JAVA_TOOL_OPTIONS command: | unset JAVA_TOOL_OPTIONS + vscode: extensions: # based on nf-core.nf-core-extensionpack - codezombiech.gitignore # Language support for .gitignore files diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 0c31cdb9..af57081f 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -1,5 +1,10 @@ repos: - repo: https://github.com/pre-commit/mirrors-prettier - rev: "v2.7.1" + rev: "v3.1.0" hooks: - id: prettier + - repo: https://github.com/editorconfig-checker/editorconfig-checker.python + rev: "2.7.3" + hooks: + - id: editorconfig-checker + alias: ec diff --git a/README.md b/README.md index a01f50f0..f8bb47f0 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,9 @@ -# ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_light.png#gh-light-mode-only) ![nf-core/mhcquant](docs/images/nf-core-mhcquant_logo_dark.png#gh-dark-mode-only) - +

+ + + nf-core/mhcquant + +

[![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) diff --git a/assets/email_template.html b/assets/email_template.html index 55411550..58c58c55 100644 --- a/assets/email_template.html +++ b/assets/email_template.html @@ -12,7 +12,7 @@ -

nf-core/mhcquant v${version}

+

nf-core/mhcquant ${version}

Run Name: $runName

<% if (!success){ diff --git a/assets/email_template.txt b/assets/email_template.txt index 52b08b4e..53c11adb 100644 --- a/assets/email_template.txt +++ b/assets/email_template.txt @@ -4,7 +4,7 @@ |\\ | |__ __ / ` / \\ |__) |__ } { | \\| | \\__, \\__/ | \\ |___ \\`-._,-`-, `._,._,' - nf-core/mhcquant v${version} + nf-core/mhcquant ${version} ---------------------------------------------------- Run Name: $runName diff --git a/assets/nf-core-mhcquant_logo_light.png b/assets/nf-core-mhcquant_logo_light.png index 6c1dcf663cb645d2364ff4d87ceadfb4b1a43ef9..04aa13030aa008f723a4ef3022453a1b9458fe93 100644 GIT binary patch literal 75661 zcmeEui93|*|NktQ%2p{POG2_GTh>fbF$vKkWvL`7S+eglWvLVyq^!vx5wgoR)sd*| zWoJr4wy}@>_kPs*ocb4j*Y~ijuVhOY*KysvQ|q$y*J-S zk72oMpYe0q?VAbaq#*9EMu$IdcoXp^so>_-$xz2=@*S~&`he~jv*V1qmOg7gB~|ku z4iN>q9{kdyZ|YpwtFN7@xuSZ(Q#H%X?NoYKwa=aXj}v2~+N64J89ds7jyopzTE&lL zTX=gIP6(U()S#j$694J$cS-q-%;cBHV%V6wo@O1Lq5Km$NZ4lj<2c zwqe?icigw3j2(aYEkjNIUZPcw=4bC$%q+7b?p1P^!$01``3%CuY^87 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b/modules.json index b6219650..ced47d46 100644 --- a/modules.json +++ b/modules.json @@ -7,17 +7,17 @@ "nf-core": { "custom/dumpsoftwareversions": { "branch": "master", - "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", + "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", "installed_by": ["modules"] }, "fastqc": { "branch": "master", - "git_sha": "65ad3e0b9a4099592e1102e92e10455dc661cf53", + "git_sha": "c9488585ce7bd35ccd2a30faa2371454c8112fb9", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "4ab13872435962dadc239979554d13709e20bf29", + "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", "installed_by": ["modules"] } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml index f0c63f69..9b3272bc 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/environment.yml +++ b/modules/nf-core/custom/dumpsoftwareversions/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.17 + - bioconda::multiqc=1.19 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf index 7685b33c..f2187611 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ b/modules/nf-core/custom/dumpsoftwareversions/main.nf @@ -4,8 +4,8 @@ process CUSTOM_DUMPSOFTWAREVERSIONS { // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.17--pyhdfd78af_0' : - 'biocontainers/multiqc:1.17--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : + 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" input: path versions diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test index eec1db10..b1e1630b 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test @@ -31,7 +31,12 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert snapshot(process.out).match() } + { assert snapshot( + process.out.versions, + file(process.out.mqc_yml[0]).readLines()[0..10], + file(process.out.yml[0]).readLines()[0..7] + ).match() + } ) } } diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap index 4274ed57..5f59a936 100644 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap +++ b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap @@ -1,27 +1,33 @@ { "Should run without failures": { "content": [ - { - "0": [ - "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" - ], - "1": [ - "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" - ], - "2": [ - "versions.yml:md5,3843ac526e762117eedf8825b40683df" - ], - "mqc_yml": [ - "software_versions_mqc.yml:md5,2570f4ba271ad08357b0d3d32a9cf84d" - ], - "versions": [ - "versions.yml:md5,3843ac526e762117eedf8825b40683df" - ], - "yml": [ - "software_versions.yml:md5,1c851188476409cda5752ce971b20b58" - ] - } + [ + "versions.yml:md5,76d454d92244589d32455833f7c1ba6d" + ], + [ + "data: \"\\n\\n \\n \\n \\n \\n \\n \\n \\n\\", + " \\n\\n\\n \\n \\n\\", + " \\ \\n\\n\\n\\n \\n \\", + " \\ \\n \\n\\n\\n\\n\\", + " \\n\\n \\n \\n\\", + " \\ \\n\\n\\n\\n\\n\\n \\n\\", + " \\ \\n \\n\\n\\n\\n\\", + " \\n\\n \\n \\n\\" + ], + [ + "CUSTOM_DUMPSOFTWAREVERSIONS:", + " python: 3.11.7", + " yaml: 5.4.1", + "TOOL1:", + " tool1: 0.11.9", + "TOOL2:", + " tool2: '1.9'", + "Workflow:" + ] ], - "timestamp": "2023-11-03T14:43:22.157011" + "timestamp": "2024-01-09T23:01:18.710682" } -} +} \ No newline at end of file diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test index b9e8f926..1f21c664 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -3,24 +3,20 @@ nextflow_process { name "Test Process FASTQC" script "../main.nf" process "FASTQC" + tag "modules" tag "modules_nfcore" tag "fastqc" - test("Single-Read") { + test("sarscov2 single-end [fastq]") { when { - params { - outdir = "$outputDir" - } process { """ - input[0] = [ + input[0] = Channel.of([ [ id: 'test', single_end:true ], - [ - file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) - ] - ] + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] + ]) """ } } @@ -28,82 +24,189 @@ nextflow_process { then { assertAll ( { assert process.success }, + // NOTE The report contains the date inside it, which means that the md5sum is stable per day, but not longer than that. So you can't md5sum it. // looks like this:
    Mon 2 Oct 2023
    test.gz
    // https://github.com/nf-core/modules/pull/3903#issuecomment-1743620039 - { assert process.out.html.get(0).get(1) ==~ ".*/test_fastqc.html" }, - { assert path(process.out.html.get(0).get(1)).getText().contains("") }, - { assert snapshot(process.out.versions).match("versions") }, - { assert process.out.zip.get(0).get(1) ==~ ".*/test_fastqc.zip" } + + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 paired-end [fastq]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, + { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, + { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, + { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, + { assert path(process.out.html[0][1][0]).text.contains("") }, + { assert path(process.out.html[0][1][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 interleaved [fastq]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_interleaved.fastq.gz', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } ) } } -// TODO -// // -// // Test with paired-end data -// // -// workflow test_fastqc_paired_end { -// input = [ -// [id: 'test', single_end: false], // meta map -// [ -// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true) -// ] -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with interleaved data -// // -// workflow test_fastqc_interleaved { -// input = [ -// [id: 'test', single_end: false], // meta map -// file(params.test_data['sarscov2']['illumina']['test_interleaved_fastq_gz'], checkIfExists: true) -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with bam data -// // -// workflow test_fastqc_bam { -// input = [ -// [id: 'test', single_end: false], // meta map -// file(params.test_data['sarscov2']['illumina']['test_paired_end_sorted_bam'], checkIfExists: true) -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with multiple samples -// // -// workflow test_fastqc_multiple { -// input = [ -// [id: 'test', single_end: false], // meta map -// [ -// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test_2_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test2_1_fastq_gz'], checkIfExists: true), -// file(params.test_data['sarscov2']['illumina']['test2_2_fastq_gz'], checkIfExists: true) -// ] -// ] - -// FASTQC ( input ) -// } - -// // -// // Test with custom prefix -// // -// workflow test_fastqc_custom_prefix { -// input = [ -// [ id:'mysample', single_end:true ], // meta map -// file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz'], checkIfExists: true) -// ] - -// FASTQC ( input ) -// } + + test("sarscov2 paired-end [bam]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/bam/test.paired_end.sorted.bam', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1] ==~ ".*/test_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 multiple [fastq]") { + + when { + process { + """ + input[0] = Channel.of([ + [id: 'test', single_end: false], // meta map + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_2.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_1.fastq.gz', checkIfExists: true), + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test2_2.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1][0] ==~ ".*/test_1_fastqc.html" }, + { assert process.out.html[0][1][1] ==~ ".*/test_2_fastqc.html" }, + { assert process.out.html[0][1][2] ==~ ".*/test_3_fastqc.html" }, + { assert process.out.html[0][1][3] ==~ ".*/test_4_fastqc.html" }, + { assert process.out.zip[0][1][0] ==~ ".*/test_1_fastqc.zip" }, + { assert process.out.zip[0][1][1] ==~ ".*/test_2_fastqc.zip" }, + { assert process.out.zip[0][1][2] ==~ ".*/test_3_fastqc.zip" }, + { assert process.out.zip[0][1][3] ==~ ".*/test_4_fastqc.zip" }, + { assert path(process.out.html[0][1][0]).text.contains("") }, + { assert path(process.out.html[0][1][1]).text.contains("") }, + { assert path(process.out.html[0][1][2]).text.contains("") }, + { assert path(process.out.html[0][1][3]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 custom_prefix") { + + when { + process { + """ + input[0] = Channel.of([ + [ id:'mysample', single_end:true ], // meta map + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + + { assert process.out.html[0][1] ==~ ".*/mysample_fastqc.html" }, + { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, + { assert path(process.out.html[0][1]).text.contains("") }, + + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 single-end [fastq] - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.of([ + [ id: 'test', single_end:true ], + [ file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) ] + ]) + """ + } + } + + then { + assertAll ( + { assert process.success }, + { assert snapshot(process.out.html.collect { file(it[1]).getName() } + + process.out.zip.collect { file(it[1]).getName() } + + process.out.versions ).match() } + ) + } + } + } diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap index 636a32ce..5d624bb8 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test.snap +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -1,10 +1,20 @@ { + "sarscov2 single-end [fastq] - stub": { + "content": [ + [ + "test.html", + "test.zip", + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "timestamp": "2024-01-17T18:40:57.254299" + }, "versions": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], - "timestamp": "2023-10-09T23:40:54+0000" + "timestamp": "2024-01-17T18:36:50.033627" } } \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index bc0bdb5b..7625b752 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.18 + - bioconda::multiqc=1.19 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 00cc48d2..1b9f7c43 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.18--pyhdfd78af_0' : - 'biocontainers/multiqc:1.18--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : + 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" @@ -43,7 +43,7 @@ process MULTIQC { stub: """ - touch multiqc_data + mkdir multiqc_data touch multiqc_plots touch multiqc_report.html diff --git a/modules/nf-core/multiqc/meta.yml b/modules/nf-core/multiqc/meta.yml index f1aa660e..45a9bc35 100644 --- a/modules/nf-core/multiqc/meta.yml +++ b/modules/nf-core/multiqc/meta.yml @@ -1,4 +1,3 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json name: multiqc description: Aggregate results from bioinformatics analyses across many samples into a single report keywords: diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index c2dad217..d0438eda 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -7,12 +7,9 @@ nextflow_process { tag "modules_nfcore" tag "multiqc" - test("MULTIQC: FASTQC") { + test("sarscov2 single-end [fastqc]") { when { - params { - outdir = "$outputDir" - } process { """ input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) @@ -26,20 +23,17 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.report.get(0)).exists() }, - { assert path(process.out.data.get(0)).exists() }, - { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, + { assert process.out.data[0] ==~ ".*/multiqc_data" }, + { assert snapshot(process.out.versions).match("versions") } ) } } - test("MULTIQC: FASTQC and a config file") { + test("sarscov2 single-end [fastqc] [config]") { when { - params { - outdir = "$outputDir" - } process { """ input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) @@ -53,9 +47,35 @@ nextflow_process { then { assertAll( { assert process.success }, - { assert path(process.out.report.get(0)).exists() }, - { assert path(process.out.data.get(0)).exists() }, - { assert path(process.out.versions.get(0)).getText().contains("multiqc") } + { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, + { assert process.out.data[0] ==~ ".*/multiqc_data" }, + { assert snapshot(process.out.versions).match("versions") } + ) + } + } + + test("sarscov2 single-end [fastqc] - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[1] = [] + input[2] = [] + input[3] = [] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.report.collect { file(it).getName() } + + process.out.data.collect { file(it).getName() } + + process.out.plots.collect { file(it).getName() } + + process.out.versions ).match() } ) } diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap new file mode 100644 index 00000000..d37e7304 --- /dev/null +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -0,0 +1,21 @@ +{ + "versions": { + "content": [ + [ + "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + ] + ], + "timestamp": "2024-01-09T23:02:49.911994" + }, + "sarscov2 single-end [fastqc] - stub": { + "content": [ + [ + "multiqc_report.html", + "multiqc_data", + "multiqc_plots", + "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + ] + ], + "timestamp": "2024-01-09T23:03:14.524346" + } +} \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index bd7fe05a..161b74b5 100644 --- a/nextflow.config +++ b/nextflow.config @@ -71,7 +71,7 @@ try { } // Load nf-core/mhcquant custom profiles from different institutions. -// Warning: Uncomment only if a pipeline-specific instititutional config already exists on nf-core/configs! +// Warning: Uncomment only if a pipeline-specific institutional config already exists on nf-core/configs! // try { // includeConfig "${params.custom_config_base}/pipeline/mhcquant.config" // } catch (Exception e) { @@ -91,6 +91,7 @@ profiles { podman.enabled = false shifter.enabled = false charliecloud.enabled = false + channels = ['conda-forge', 'bioconda', 'defaults'] apptainer.enabled = false } mamba { diff --git a/pyproject.toml b/pyproject.toml index 0d62beb6..7d08e1c8 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,10 +1,13 @@ -# Config file for Python. Mostly used to configure linting of bin/check_samplesheet.py with Black. +# Config file for Python. Mostly used to configure linting of bin/*.py with Ruff. # Should be kept the same as nf-core/tools to avoid fighting with template synchronisation. -[tool.black] +[tool.ruff] line-length = 120 -target_version = ["py37", "py38", "py39", "py310"] +target-version = "py38" +select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] +cache-dir = "~/.cache/ruff" -[tool.isort] -profile = "black" -known_first_party = ["nf_core"] -multi_line_output = 3 +[tool.ruff.isort] +known-first-party = ["nf_core"] + +[tool.ruff.per-file-ignores] +"__init__.py" = ["E402", "F401"] diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 93a8c81f..b6b9895b 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -127,6 +127,13 @@ workflow.onComplete { } } +workflow.onError { + if (workflow.errorReport.contains("Process requirement exceeds available memory")) { + println("🛑 Default resources exceed availability 🛑 ") + println("💡 See here on how to configure pipeline: https://nf-co.re/docs/usage/configuration#tuning-workflow-resources 💡") + } +} + /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ THE END From 5067217275b3db0d4535d846d9bc059839e76c71 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 29 Jan 2024 15:33:33 +0000 Subject: [PATCH 052/117] Revisit attempt via process.containerOptions --- conf/modules.config | 1 + nextflow.config | 4 ++-- 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 6516691f..f712a61a 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -157,6 +157,7 @@ process { } withName: 'MS2RESCORE' { + containerOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", "--ms2pip_model ${params.ms2pip_model}", diff --git a/nextflow.config b/nextflow.config index 0332c165..bf4b87b9 100644 --- a/nextflow.config +++ b/nextflow.config @@ -168,10 +168,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' + process.containerOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME --platform=linux/amd64' + process.containerOptions = '-u $(id -u):$(id -g)' --platform=linux/amd64' } singularity { singularity.enabled = true From 394a082943e51b91fc0390137d20ff2a4ea8ead5 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 30 Jan 2024 15:57:25 +0000 Subject: [PATCH 053/117] [automated] Fix linting with Prettier --- .devcontainer/devcontainer.json | 8 ++++---- .github/workflows/download_pipeline.yml | 2 +- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4ecfbfe3..4a9bc5c7 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -18,11 +18,11 @@ "python.linting.flake8Path": "/opt/conda/bin/flake8", "python.linting.pycodestylePath": "/opt/conda/bin/pycodestyle", "python.linting.pydocstylePath": "/opt/conda/bin/pydocstyle", - "python.linting.pylintPath": "/opt/conda/bin/pylint" + "python.linting.pylintPath": "/opt/conda/bin/pylint", }, // Add the IDs of extensions you want installed when the container is created. - "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"] - } - } + "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"], + }, + }, } diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 8611458a..8a330045 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -64,4 +64,4 @@ jobs: env: NXF_SINGULARITY_CACHEDIR: ./ NXF_SINGULARITY_HOME_MOUNT: true - run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results From b6545aec7e8f974e4fa588934a0a88ef1ab664e4 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 31 Jan 2024 08:25:34 +0000 Subject: [PATCH 054/117] update changelog and schema defaults --- CHANGELOG.md | 2 ++ nextflow_schema.json | 4 ++-- 2 files changed, 4 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a3540eb8..357cc912 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` - Adding MS²Rescore module with the underlying python CLI [#288](https://github.com/nf-core/mhcquant/issues/288) +- Template update 2.11 [#300](https://github.com/nf-core/mhcquant/pull/300) +- Template update 2.12 [#303](https://github.com/nf-core/mhcquant/pull/303) ### `Fixed` diff --git a/nextflow_schema.json b/nextflow_schema.json index 14b93e22..9ee2aa80 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -112,7 +112,7 @@ }, "fragment_mass_tolerance": { "type": "number", - "default": 0.02, + "default": 0.01, "fa_icon": "fas fa-indent", "description": "Specify the fragment mass tolerance to be used for the comet database search.", "help_text": "For High-Resolution instruments a fragment mass tolerance value of 0.02 is recommended. (See the Comet parameter documentation: eg. 0.02)" @@ -287,7 +287,7 @@ "feature_generators": { "type": "string", "fa_icon": "fas fa-file-code", - "default": "ms2pip,deeplc", + "default": "deeplc,ms2pip", "description": "Specify the feature generator that should be used for rescoring. One or multiple of basic,ms2pip,deeplc,ionmob" }, "ms2pip_model": { From 558049d3f2b103f94cde9c5cc2d603a013075363 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 31 Jan 2024 08:29:44 +0000 Subject: [PATCH 055/117] sneak in fix typo --- conf/test_percolator.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/conf/test_percolator.config b/conf/test_percolator.config index bb8a95e3..1bf06c6e 100644 --- a/conf/test_percolator.config +++ b/conf/test_percolator.config @@ -25,5 +25,5 @@ params { // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true - rescoring_engine = 'mokapot' + rescoring_engine = 'percolator' } From b4dc18400a0f27748144bbf2baf264c99925068e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Wed, 31 Jan 2024 10:02:18 +0000 Subject: [PATCH 056/117] fix lint --- .devcontainer/devcontainer.json | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4a9bc5c7..4ecfbfe3 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -18,11 +18,11 @@ "python.linting.flake8Path": "/opt/conda/bin/flake8", "python.linting.pycodestylePath": "/opt/conda/bin/pycodestyle", "python.linting.pydocstylePath": "/opt/conda/bin/pydocstyle", - "python.linting.pylintPath": "/opt/conda/bin/pylint", + "python.linting.pylintPath": "/opt/conda/bin/pylint" }, // Add the IDs of extensions you want installed when the container is created. - "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"], - }, - }, + "extensions": ["ms-python.python", "ms-python.vscode-pylance", "nf-core.nf-core-extensionpack"] + } + } } From 447bba5117481e1c561b5dbc54dbef364701ba25 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 16 Feb 2024 13:27:35 +0000 Subject: [PATCH 057/117] fix typo --- nextflow.config | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow.config b/nextflow.config index bf4b87b9..40ed6bb5 100644 --- a/nextflow.config +++ b/nextflow.config @@ -171,7 +171,7 @@ profiles { process.containerOptions = '-u $(id -u):$(id -g)' } arm { - process.containerOptions = '-u $(id -u):$(id -g)' --platform=linux/amd64' + process.containerOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { singularity.enabled = true From 4a07016de8dc9ea8df4c0698de1be74373320c25 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Tue, 20 Feb 2024 15:28:57 +0000 Subject: [PATCH 058/117] Template update for nf-core/tools version 2.13 --- .editorconfig | 9 +- .github/workflows/awsfulltest.yml | 4 +- .github/workflows/awstest.yml | 4 +- .github/workflows/branch.yml | 2 +- .github/workflows/ci.yml | 7 +- .github/workflows/clean-up.yml | 2 +- .github/workflows/download_pipeline.yml | 17 +- .github/workflows/linting.yml | 12 +- .github/workflows/linting_comment.yml | 4 +- .github/workflows/release-announcements.yml | 11 +- README.md | 5 +- assets/multiqc_config.yml | 2 + assets/schema_input.json | 21 +- bin/check_samplesheet.py | 259 ----------- conf/modules.config | 8 - lib/NfcoreTemplate.groovy | 356 -------------- lib/Utils.groovy | 47 -- lib/WorkflowMain.groovy | 77 --- lib/WorkflowMhcquant.groovy | 122 ----- main.nf | 100 ++-- modules.json | 28 +- modules/local/samplesheet_check.nf | 31 -- .../dumpsoftwareversions/environment.yml | 7 - .../custom/dumpsoftwareversions/main.nf | 24 - .../custom/dumpsoftwareversions/meta.yml | 37 -- .../templates/dumpsoftwareversions.py | 102 ---- .../dumpsoftwareversions/tests/main.nf.test | 43 -- .../tests/main.nf.test.snap | 33 -- .../dumpsoftwareversions/tests/tags.yml | 2 - modules/nf-core/fastqc/tests/main.nf.test | 14 +- .../nf-core/fastqc/tests/main.nf.test.snap | 76 ++- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- modules/nf-core/multiqc/tests/main.nf.test | 13 +- .../nf-core/multiqc/tests/main.nf.test.snap | 32 +- nextflow.config | 5 +- nextflow_schema.json | 1 + pyproject.toml | 8 +- subworkflows/local/input_check.nf | 44 -- .../utils_nfcore_mhcquant_pipeline/main.nf | 247 ++++++++++ .../nf-core/utils_nextflow_pipeline/main.nf | 126 +++++ .../nf-core/utils_nextflow_pipeline/meta.yml | 38 ++ .../tests/main.function.nf.test | 54 +++ .../tests/main.function.nf.test.snap | 12 + .../tests/main.workflow.nf.test | 123 +++++ .../tests/nextflow.config | 9 + .../utils_nextflow_pipeline/tests/tags.yml | 2 + .../nf-core/utils_nfcore_pipeline/main.nf | 440 ++++++++++++++++++ .../nf-core/utils_nfcore_pipeline/meta.yml | 24 + .../tests/main.function.nf.test | 134 ++++++ .../tests/main.function.nf.test.snap | 138 ++++++ .../tests/main.workflow.nf.test | 29 ++ .../tests/main.workflow.nf.test.snap | 15 + .../tests/nextflow.config | 9 + .../utils_nfcore_pipeline/tests/tags.yml | 2 + .../nf-core/utils_nfvalidation_plugin/main.nf | 62 +++ .../utils_nfvalidation_plugin/meta.yml | 44 ++ .../tests/main.nf.test | 200 ++++++++ .../tests/nextflow_schema.json | 96 ++++ .../utils_nfvalidation_plugin/tests/tags.yml | 2 + workflows/mhcquant.nf | 133 ++---- 61 files changed, 2108 insertions(+), 1406 deletions(-) delete mode 100755 bin/check_samplesheet.py delete mode 100755 lib/NfcoreTemplate.groovy delete mode 100644 lib/Utils.groovy delete mode 100755 lib/WorkflowMain.groovy delete mode 100755 lib/WorkflowMhcquant.groovy delete mode 100644 modules/local/samplesheet_check.nf delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/environment.yml delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/main.nf delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/meta.yml delete mode 100755 modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap delete mode 100644 modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml delete mode 100644 subworkflows/local/input_check.nf create mode 100644 subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/main.nf create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/meta.yml create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config create mode 100644 subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/main.nf create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/meta.yml create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config create mode 100644 subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/main.nf create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json create mode 100644 subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml diff --git a/.editorconfig b/.editorconfig index 9b990088..dd9ffa53 100644 --- a/.editorconfig +++ b/.editorconfig @@ -18,7 +18,12 @@ end_of_line = unset insert_final_newline = unset trim_trailing_whitespace = unset indent_style = unset -indent_size = unset +[/subworkflows/nf-core/**] +charset = unset +end_of_line = unset +insert_final_newline = unset +trim_trailing_whitespace = unset +indent_style = unset [/assets/email*] indent_size = unset @@ -28,5 +33,5 @@ indent_size = unset indent_style = unset # ignore python -[*.{py}] +[*.{py,md}] indent_style = unset diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index bbe2f078..5014ef2b 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@v2 + uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 # 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 @@ -31,7 +31,7 @@ jobs: } profiles: test_full - - uses: actions/upload-artifact@v4 + - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index ab4fd41a..0898b87b 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@v2 + uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} @@ -25,7 +25,7 @@ jobs: } profiles: test - - uses: actions/upload-artifact@v4 + - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/branch.yml b/.github/workflows/branch.yml index 2e9972f5..2dc0f5c7 100644 --- a/.github/workflows/branch.yml +++ b/.github/workflows/branch.yml @@ -19,7 +19,7 @@ jobs: # NOTE - this doesn't currently work if the PR is coming from a fork, due to limitations in GitHub actions secrets - name: Post PR comment if: failure() - uses: mshick/add-pr-comment@v2 + uses: mshick/add-pr-comment@b8f338c590a895d50bcbfa6c5859251edc8952fc # v2 with: message: | ## This PR is against the `master` branch :x: diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index cff69499..7c09e18a 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -28,13 +28,16 @@ jobs: - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@v4 + uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 with: version: "${{ matrix.NXF_VER }}" + - name: Disk space cleanup + uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 + - 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 diff --git a/.github/workflows/clean-up.yml b/.github/workflows/clean-up.yml index e37cfda5..0b6b1f27 100644 --- a/.github/workflows/clean-up.yml +++ b/.github/workflows/clean-up.yml @@ -10,7 +10,7 @@ jobs: issues: write pull-requests: write steps: - - uses: actions/stale@v9 + - uses: actions/stale@28ca1036281a5e5922ead5184a1bbf96e5fc984e # v9 with: stale-issue-message: "This issue has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment otherwise this issue will be closed in 20 days." stale-pr-message: "This PR has been tagged as awaiting-changes or awaiting-feedback by an nf-core contributor. Remove stale label or add a comment if it is still useful." diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 8611458a..f823210d 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -6,6 +6,11 @@ name: Test successful pipeline download with 'nf-core download' # - the head branch of the pull request is updated, i.e. if fixes for a release are pushed last minute to dev. on: workflow_dispatch: + inputs: + testbranch: + description: "The specific branch you wish to utilize for the test execution of nf-core download." + required: true + default: "dev" pull_request: types: - opened @@ -23,13 +28,13 @@ jobs: runs-on: ubuntu-latest steps: - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 - - uses: actions/setup-python@v5 + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: "3.11" architecture: "x64" - - uses: eWaterCycle/setup-singularity@v7 + - uses: eWaterCycle/setup-singularity@931d4e31109e875b13309ae1d07c70ca8fbc8537 # v7 with: singularity-version: 3.8.3 @@ -42,13 +47,13 @@ jobs: run: | echo "REPO_LOWERCASE=${GITHUB_REPOSITORY,,}" >> ${GITHUB_ENV} echo "REPOTITLE_LOWERCASE=$(basename ${GITHUB_REPOSITORY,,})" >> ${GITHUB_ENV} - echo "REPO_BRANCH=${GITHUB_REF#refs/heads/}" >> ${GITHUB_ENV} + echo "REPO_BRANCH=${{ github.event.inputs.testbranch || 'dev' }}" >> ${GITHUB_ENV} - name: Download the pipeline env: NXF_SINGULARITY_CACHEDIR: ./ run: | - nf-core download ${{ env.REPO_LOWERCASE }} \ + nf-core download ${{ env.REPO_LOWERCASE }} \ --revision ${{ env.REPO_BRANCH }} \ --outdir ./${{ env.REPOTITLE_LOWERCASE }} \ --compress "none" \ @@ -64,4 +69,4 @@ jobs: env: NXF_SINGULARITY_CACHEDIR: ./ NXF_SINGULARITY_HOME_MOUNT: true - run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 81cd098e..748b4311 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,10 +14,10 @@ jobs: pre-commit: runs-on: ubuntu-latest steps: - - uses: actions/checkout@v4 + - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Set up Python 3.11 - uses: actions/setup-python@v5 + uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: 3.11 cache: "pip" @@ -32,12 +32,12 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@v4 + uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 - - uses: actions/setup-python@v5 + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: "3.11" architecture: "x64" @@ -60,7 +60,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@v4 + uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index 147bcd10..b706875f 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@v3 + uses: dawidd6/action-download-artifact@f6b0bace624032e30a85a8fd9c1a7f8f611f5737 # v3 with: workflow: linting.yml workflow_conclusion: completed @@ -21,7 +21,7 @@ jobs: run: echo "pr_number=$(cat linting-logs/PR_number.txt)" >> $GITHUB_OUTPUT - name: Post PR comment - uses: marocchino/sticky-pull-request-comment@v2 + uses: marocchino/sticky-pull-request-comment@331f8f5b4215f0445d3c07b4967662a32a2d3e31 # v2 with: GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }} number: ${{ steps.pr_number.outputs.pr_number }} diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index 21ac3f06..c3674af2 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -9,6 +9,11 @@ jobs: toot: runs-on: ubuntu-latest steps: + - name: get topics and convert to hashtags + id: get_topics + run: | + curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' > $GITHUB_OUTPUT + - uses: rzr/fediverse-action@master with: access-token: ${{ secrets.MASTODON_ACCESS_TOKEN }} @@ -20,11 +25,13 @@ jobs: Please see the changelog: ${{ github.event.release.html_url }} + ${{ steps.get_topics.outputs.GITHUB_OUTPUT }} #nfcore #openscience #nextflow #bioinformatics + send-tweet: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@v5 + - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: python-version: "3.10" - name: Install dependencies @@ -56,7 +63,7 @@ jobs: bsky-post: runs-on: ubuntu-latest steps: - - uses: zentered/bluesky-post-action@v0.1.0 + - uses: zentered/bluesky-post-action@80dbe0a7697de18c15ad22f4619919ceb5ccf597 # v0.1.0 with: post: | Pipeline release! ${{ github.repository }} v${{ github.event.release.tag_name }} - ${{ github.event.release.name }}! diff --git a/README.md b/README.md index f8bb47f0..4cc0e039 100644 --- a/README.md +++ b/README.md @@ -4,8 +4,9 @@ nf-core/mhcquant -[![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20CI/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+CI%22) -[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/workflows/nf-core%20linting/badge.svg)](https://github.com/nf-core/mhcquant/actions?query=workflow%3A%22nf-core+linting%22)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) + +[![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/ci.yml) +[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index f41e3590..09fcad14 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -11,3 +11,5 @@ report_section_order: order: -1002 export_plots: true + +disable_version_detection: true diff --git a/assets/schema_input.json b/assets/schema_input.json index 4c96cfbf..037cbfb0 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -10,25 +10,22 @@ "sample": { "type": "string", "pattern": "^\\S+$", - "errorMessage": "Sample name must be provided and cannot contain spaces" + "errorMessage": "Sample name must be provided and cannot contain spaces", + "meta": ["id"] }, "fastq_1": { "type": "string", + "format": "file-path", + "exists": true, "pattern": "^\\S+\\.f(ast)?q\\.gz$", "errorMessage": "FastQ file for reads 1 must be provided, cannot contain spaces and must have extension '.fq.gz' or '.fastq.gz'" }, "fastq_2": { - "errorMessage": "FastQ file for reads 2 cannot contain spaces and must have extension '.fq.gz' or '.fastq.gz'", - "anyOf": [ - { - "type": "string", - "pattern": "^\\S+\\.f(ast)?q\\.gz$" - }, - { - "type": "string", - "maxLength": 0 - } - ] + "type": "string", + "format": "file-path", + "exists": true, + "pattern": "^\\S+\\.f(ast)?q\\.gz$", + "errorMessage": "FastQ file for reads 2 cannot contain spaces and must have extension '.fq.gz' or '.fastq.gz'" } }, "required": ["sample", "fastq_1"] diff --git a/bin/check_samplesheet.py b/bin/check_samplesheet.py deleted file mode 100755 index 4a758fe0..00000000 --- a/bin/check_samplesheet.py +++ /dev/null @@ -1,259 +0,0 @@ -#!/usr/bin/env python - - -"""Provide a command line tool to validate and transform tabular samplesheets.""" - - -import argparse -import csv -import logging -import sys -from collections import Counter -from pathlib import Path - -logger = logging.getLogger() - - -class RowChecker: - """ - Define a service that can validate and transform each given row. - - Attributes: - modified (list): A list of dicts, where each dict corresponds to a previously - validated and transformed row. The order of rows is maintained. - - """ - - VALID_FORMATS = ( - ".fq.gz", - ".fastq.gz", - ) - - def __init__( - self, - sample_col="sample", - first_col="fastq_1", - second_col="fastq_2", - single_col="single_end", - **kwargs, - ): - """ - Initialize the row checker with the expected column names. - - Args: - sample_col (str): The name of the column that contains the sample name - (default "sample"). - first_col (str): The name of the column that contains the first (or only) - FASTQ file path (default "fastq_1"). - second_col (str): The name of the column that contains the second (if any) - FASTQ file path (default "fastq_2"). - single_col (str): The name of the new column that will be inserted and - records whether the sample contains single- or paired-end sequencing - reads (default "single_end"). - - """ - super().__init__(**kwargs) - self._sample_col = sample_col - self._first_col = first_col - self._second_col = second_col - self._single_col = single_col - self._seen = set() - self.modified = [] - - def validate_and_transform(self, row): - """ - Perform all validations on the given row and insert the read pairing status. - - Args: - row (dict): A mapping from column headers (keys) to elements of that row - (values). - - """ - self._validate_sample(row) - self._validate_first(row) - self._validate_second(row) - self._validate_pair(row) - self._seen.add((row[self._sample_col], row[self._first_col])) - self.modified.append(row) - - def _validate_sample(self, row): - """Assert that the sample name exists and convert spaces to underscores.""" - if len(row[self._sample_col]) <= 0: - raise AssertionError("Sample input is required.") - # Sanitize samples slightly. - row[self._sample_col] = row[self._sample_col].replace(" ", "_") - - def _validate_first(self, row): - """Assert that the first FASTQ entry is non-empty and has the right format.""" - if len(row[self._first_col]) <= 0: - raise AssertionError("At least the first FASTQ file is required.") - self._validate_fastq_format(row[self._first_col]) - - def _validate_second(self, row): - """Assert that the second FASTQ entry has the right format if it exists.""" - if len(row[self._second_col]) > 0: - self._validate_fastq_format(row[self._second_col]) - - def _validate_pair(self, row): - """Assert that read pairs have the same file extension. Report pair status.""" - if row[self._first_col] and row[self._second_col]: - row[self._single_col] = False - first_col_suffix = Path(row[self._first_col]).suffixes[-2:] - second_col_suffix = Path(row[self._second_col]).suffixes[-2:] - if first_col_suffix != second_col_suffix: - raise AssertionError("FASTQ pairs must have the same file extensions.") - else: - row[self._single_col] = True - - def _validate_fastq_format(self, filename): - """Assert that a given filename has one of the expected FASTQ extensions.""" - if not any(filename.endswith(extension) for extension in self.VALID_FORMATS): - raise AssertionError( - f"The FASTQ file has an unrecognized extension: {filename}\n" - f"It should be one of: {', '.join(self.VALID_FORMATS)}" - ) - - def validate_unique_samples(self): - """ - Assert that the combination of sample name and FASTQ filename is unique. - - In addition to the validation, also rename all samples to have a suffix of _T{n}, where n is the - number of times the same sample exist, but with different FASTQ files, e.g., multiple runs per experiment. - - """ - if len(self._seen) != len(self.modified): - raise AssertionError("The pair of sample name and FASTQ must be unique.") - seen = Counter() - for row in self.modified: - sample = row[self._sample_col] - seen[sample] += 1 - row[self._sample_col] = f"{sample}_T{seen[sample]}" - - -def read_head(handle, num_lines=10): - """Read the specified number of lines from the current position in the file.""" - lines = [] - for idx, line in enumerate(handle): - if idx == num_lines: - break - lines.append(line) - return "".join(lines) - - -def sniff_format(handle): - """ - Detect the tabular format. - - Args: - handle (text file): A handle to a `text file`_ object. The read position is - expected to be at the beginning (index 0). - - Returns: - csv.Dialect: The detected tabular format. - - .. _text file: - https://docs.python.org/3/glossary.html#term-text-file - - """ - peek = read_head(handle) - handle.seek(0) - sniffer = csv.Sniffer() - dialect = sniffer.sniff(peek) - return dialect - - -def check_samplesheet(file_in, file_out): - """ - Check that the tabular samplesheet has the structure expected by nf-core pipelines. - - Validate the general shape of the table, expected columns, and each row. Also add - an additional column which records whether one or two FASTQ reads were found. - - Args: - file_in (pathlib.Path): The given tabular samplesheet. The format can be either - CSV, TSV, or any other format automatically recognized by ``csv.Sniffer``. - file_out (pathlib.Path): Where the validated and transformed samplesheet should - be created; always in CSV format. - - Example: - This function checks that the samplesheet follows the following structure, - see also the `viral recon samplesheet`_:: - - sample,fastq_1,fastq_2 - SAMPLE_PE,SAMPLE_PE_RUN1_1.fastq.gz,SAMPLE_PE_RUN1_2.fastq.gz - SAMPLE_PE,SAMPLE_PE_RUN2_1.fastq.gz,SAMPLE_PE_RUN2_2.fastq.gz - SAMPLE_SE,SAMPLE_SE_RUN1_1.fastq.gz, - - .. _viral recon samplesheet: - https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv - - """ - required_columns = {"sample", "fastq_1", "fastq_2"} - # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. - with file_in.open(newline="") as in_handle: - reader = csv.DictReader(in_handle, dialect=sniff_format(in_handle)) - # Validate the existence of the expected header columns. - if not required_columns.issubset(reader.fieldnames): - req_cols = ", ".join(required_columns) - logger.critical(f"The sample sheet **must** contain these column headers: {req_cols}.") - sys.exit(1) - # Validate each row. - checker = RowChecker() - for i, row in enumerate(reader): - try: - checker.validate_and_transform(row) - except AssertionError as error: - logger.critical(f"{str(error)} On line {i + 2}.") - sys.exit(1) - checker.validate_unique_samples() - header = list(reader.fieldnames) - header.insert(1, "single_end") - # See https://docs.python.org/3.9/library/csv.html#id3 to read up on `newline=""`. - with file_out.open(mode="w", newline="") as out_handle: - writer = csv.DictWriter(out_handle, header, delimiter=",") - writer.writeheader() - for row in checker.modified: - writer.writerow(row) - - -def parse_args(argv=None): - """Define and immediately parse command line arguments.""" - parser = argparse.ArgumentParser( - description="Validate and transform a tabular samplesheet.", - epilog="Example: python check_samplesheet.py samplesheet.csv samplesheet.valid.csv", - ) - parser.add_argument( - "file_in", - metavar="FILE_IN", - type=Path, - help="Tabular input samplesheet in CSV or TSV format.", - ) - parser.add_argument( - "file_out", - metavar="FILE_OUT", - type=Path, - help="Transformed output samplesheet in CSV format.", - ) - parser.add_argument( - "-l", - "--log-level", - help="The desired log level (default WARNING).", - choices=("CRITICAL", "ERROR", "WARNING", "INFO", "DEBUG"), - default="WARNING", - ) - return parser.parse_args(argv) - - -def main(argv=None): - """Coordinate argument parsing and program execution.""" - args = parse_args(argv) - logging.basicConfig(level=args.log_level, format="[%(levelname)s] %(message)s") - if not args.file_in.is_file(): - logger.error(f"The given input file {args.file_in} was not found!") - sys.exit(2) - args.file_out.parent.mkdir(parents=True, exist_ok=True) - check_samplesheet(args.file_in, args.file_out) - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/conf/modules.config b/conf/modules.config index d91c6aba..e3ea8fa6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -18,14 +18,6 @@ process { saveAs: { filename -> filename.equals('versions.yml') ? null : filename } ] - withName: SAMPLESHEET_CHECK { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - } - withName: FASTQC { ext.args = '--quiet' } diff --git a/lib/NfcoreTemplate.groovy b/lib/NfcoreTemplate.groovy deleted file mode 100755 index e248e4c3..00000000 --- a/lib/NfcoreTemplate.groovy +++ /dev/null @@ -1,356 +0,0 @@ -// -// This file holds several functions used within the nf-core pipeline template. -// - -import org.yaml.snakeyaml.Yaml -import groovy.json.JsonOutput -import nextflow.extension.FilesEx - -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!" - } - } - - // - // Warn if a -profile or Nextflow config has not been provided to run the pipeline - // - public static void checkConfigProvided(workflow, log) { - if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { - log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + - "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + - " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + - " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + - " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + - "Please refer to the quick start section and usage docs for the pipeline.\n " - } - } - - // - // Generate version string - // - public static String version(workflow) { - String version_string = "" - - if (workflow.manifest.version) { - def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' - version_string += "${prefix_v}${workflow.manifest.version}" - } - - if (workflow.commitId) { - def git_shortsha = workflow.commitId.substring(0, 7) - version_string += "-g${git_shortsha}" - } - - return version_string - } - - // - // Construct and send completion email - // - public static void email(workflow, params, summary_params, projectDir, log, multiqc_report=[]) { - - // Set up the e-mail variables - def subject = "[$workflow.manifest.name] Successful: $workflow.runName" - if (!workflow.success) { - subject = "[$workflow.manifest.name] FAILED: $workflow.runName" - } - - def summary = [:] - for (group in summary_params.keySet()) { - summary << summary_params[group] - } - - def misc_fields = [:] - misc_fields['Date Started'] = workflow.start - misc_fields['Date Completed'] = workflow.complete - misc_fields['Pipeline script file path'] = workflow.scriptFile - misc_fields['Pipeline script hash ID'] = workflow.scriptId - if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository - if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId - if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision - misc_fields['Nextflow Version'] = workflow.nextflow.version - misc_fields['Nextflow Build'] = workflow.nextflow.build - misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp - - def email_fields = [:] - email_fields['version'] = NfcoreTemplate.version(workflow) - email_fields['runName'] = workflow.runName - email_fields['success'] = workflow.success - email_fields['dateComplete'] = workflow.complete - email_fields['duration'] = workflow.duration - email_fields['exitStatus'] = workflow.exitStatus - email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - email_fields['errorReport'] = (workflow.errorReport ?: 'None') - email_fields['commandLine'] = workflow.commandLine - email_fields['projectDir'] = workflow.projectDir - email_fields['summary'] = summary << misc_fields - - // On success try attach the multiqc report - def mqc_report = null - try { - if (workflow.success) { - mqc_report = multiqc_report.getVal() - if (mqc_report.getClass() == ArrayList && mqc_report.size() >= 1) { - if (mqc_report.size() > 1) { - log.warn "[$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("$projectDir/assets/email_template.html") - def html_template = engine.createTemplate(hf).make(email_fields) - def email_html = html_template.toString() - - // Render the sendmail template - def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit - def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "$projectDir", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] - def sf = new File("$projectDir/assets/sendmail_template.txt") - def sendmail_template = engine.createTemplate(sf).make(smail_fields) - def sendmail_html = sendmail_template.toString() - - // Send the HTML e-mail - Map colors = logColours(params.monochrome_logs) - if (email_address) { - try { - if (params.plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } - // Try to send HTML e-mail using sendmail - def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") - sendmail_tf.withWriter { w -> w << sendmail_html } - [ 'sendmail', '-t' ].execute() << sendmail_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" - } catch (all) { - // Catch failures and try with plaintext - def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] - if ( mqc_report != null && mqc_report.size() <= max_multiqc_email_size.toBytes() ) { - mail_cmd += [ '-A', mqc_report ] - } - mail_cmd.execute() << email_html - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" - } - } - - // Write summary e-mail HTML to a file - def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") - output_hf.withWriter { w -> w << email_html } - FilesEx.copyTo(output_hf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.html"); - output_hf.delete() - - // Write summary e-mail TXT to a file - def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") - output_tf.withWriter { w -> w << email_txt } - FilesEx.copyTo(output_tf.toPath(), "${params.outdir}/pipeline_info/pipeline_report.txt"); - output_tf.delete() - } - - // - // Construct and send a notification to a web server as JSON - // e.g. Microsoft Teams and Slack - // - public static void IM_notification(workflow, params, summary_params, projectDir, log) { - def hook_url = params.hook_url - - def summary = [:] - for (group in summary_params.keySet()) { - summary << summary_params[group] - } - - def misc_fields = [:] - misc_fields['start'] = workflow.start - misc_fields['complete'] = workflow.complete - misc_fields['scriptfile'] = workflow.scriptFile - misc_fields['scriptid'] = workflow.scriptId - if (workflow.repository) misc_fields['repository'] = workflow.repository - if (workflow.commitId) misc_fields['commitid'] = workflow.commitId - if (workflow.revision) misc_fields['revision'] = workflow.revision - misc_fields['nxf_version'] = workflow.nextflow.version - misc_fields['nxf_build'] = workflow.nextflow.build - misc_fields['nxf_timestamp'] = workflow.nextflow.timestamp - - def msg_fields = [:] - msg_fields['version'] = NfcoreTemplate.version(workflow) - msg_fields['runName'] = workflow.runName - msg_fields['success'] = workflow.success - msg_fields['dateComplete'] = workflow.complete - msg_fields['duration'] = workflow.duration - msg_fields['exitStatus'] = workflow.exitStatus - msg_fields['errorMessage'] = (workflow.errorMessage ?: 'None') - msg_fields['errorReport'] = (workflow.errorReport ?: 'None') - msg_fields['commandLine'] = workflow.commandLine.replaceFirst(/ +--hook_url +[^ ]+/, "") - msg_fields['projectDir'] = workflow.projectDir - msg_fields['summary'] = summary << misc_fields - - // Render the JSON template - def engine = new groovy.text.GStringTemplateEngine() - // Different JSON depending on the service provider - // Defaults to "Adaptive Cards" (https://adaptivecards.io), except Slack which has its own format - def json_path = hook_url.contains("hooks.slack.com") ? "slackreport.json" : "adaptivecard.json" - def hf = new File("$projectDir/assets/${json_path}") - def json_template = engine.createTemplate(hf).make(msg_fields) - def json_message = json_template.toString() - - // POST - def post = new URL(hook_url).openConnection(); - post.setRequestMethod("POST") - post.setDoOutput(true) - post.setRequestProperty("Content-Type", "application/json") - post.getOutputStream().write(json_message.getBytes("UTF-8")); - def postRC = post.getResponseCode(); - if (! postRC.equals(200)) { - log.warn(post.getErrorStream().getText()); - } - } - - // - // Dump pipeline parameters in a json file - // - public static void dump_parameters(workflow, params) { - def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') - def filename = "params_${timestamp}.json" - def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") - def jsonStr = JsonOutput.toJson(params) - temp_pf.text = JsonOutput.prettyPrint(jsonStr) - - FilesEx.copyTo(temp_pf.toPath(), "${params.outdir}/pipeline_info/params_${timestamp}.json") - temp_pf.delete() - } - - // - // Print pipeline summary on completion - // - public static void summary(workflow, params, log) { - Map colors = logColours(params.monochrome_logs) - if (workflow.success) { - if (workflow.stats.ignoredCount == 0) { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" - } else { - log.info "-${colors.purple}[$workflow.manifest.name]${colors.yellow} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" - } - } else { - log.info "-${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 workflow_version = NfcoreTemplate.version(workflow) - 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} ${workflow_version}${colors.reset} - ${dashedLine(monochrome_logs)} - """.stripIndent() - ) - } -} diff --git a/lib/Utils.groovy b/lib/Utils.groovy deleted file mode 100644 index 8d030f4e..00000000 --- a/lib/Utils.groovy +++ /dev/null @@ -1,47 +0,0 @@ -// -// 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 - // This channel list is ordered by required channel priority. - def required_channels_in_order = ['conda-forge', 'bioconda', 'defaults'] - def channels_missing = ((required_channels_in_order as Set) - (channels as Set)) as Boolean - - // Check that they are in the right order - def channel_priority_violation = false - def n = required_channels_in_order.size() - for (int i = 0; i < n - 1; i++) { - channel_priority_violation |= !(channels.indexOf(required_channels_in_order[i]) < channels.indexOf(required_channels_in_order[i+1])) - } - - if (channels_missing | channel_priority_violation) { - 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/\n" + - " The observed channel order is \n" + - " ${channels}\n" + - " but the following channel order is required:\n" + - " ${required_channels_in_order}\n" + - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - } - } -} diff --git a/lib/WorkflowMain.groovy b/lib/WorkflowMain.groovy deleted file mode 100755 index 57f27833..00000000 --- a/lib/WorkflowMain.groovy +++ /dev/null @@ -1,77 +0,0 @@ -// -// This file holds several functions specific to the main.nf workflow in the nf-core/mhcquant pipeline -// - -import nextflow.Nextflow - -class WorkflowMain { - - // - // Citation string for pipeline - // - public static String citation(workflow) { - return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + - // TODO nf-core: Add Zenodo DOI for pipeline after first release - //"* The pipeline\n" + - //" https://doi.org/10.5281/zenodo.XXXXXXX\n\n" + - "* The nf-core framework\n" + - " https://doi.org/10.1038/s41587-020-0439-x\n\n" + - "* Software dependencies\n" + - " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" - } - - - // - // Validate parameters and print summary to screen - // - public static void initialise(workflow, params, log, args) { - - // Print workflow version and exit on --version - if (params.version) { - String workflow_version = NfcoreTemplate.version(workflow) - log.info "${workflow.manifest.name} ${workflow_version}" - System.exit(0) - } - - // Check that a -profile or Nextflow config has been provided to run the pipeline - NfcoreTemplate.checkConfigProvided(workflow, log) - // Check that the profile doesn't contain spaces and doesn't end with a trailing comma - checkProfile(workflow.profile, args, log) - - // Check that conda channels are set-up correctly - if (workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1) { - Utils.checkCondaChannels(log) - } - - // Check AWS batch settings - NfcoreTemplate.awsBatch(workflow, params) - - // Check input has been provided - if (!params.input) { - Nextflow.error("Please provide an input samplesheet to the pipeline e.g. '--input samplesheet.csv'") - } - } - // - // Get attribute from genome config file e.g. fasta - // - public static Object getGenomeAttribute(params, attribute) { - if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { - if (params.genomes[ params.genome ].containsKey(attribute)) { - return params.genomes[ params.genome ][ attribute ] - } - } - return null - } - - // - // Exit pipeline if --profile contains spaces - // - private static void checkProfile(profile, args, log) { - if (profile.endsWith(',')) { - Nextflow.error "Profile cannot end with a trailing comma. Please remove the comma from the end of the profile string.\nHint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." - } - if (args[0]) { - log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${args[0]}` has been detected.\n Hint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." - } - } -} diff --git a/lib/WorkflowMhcquant.groovy b/lib/WorkflowMhcquant.groovy deleted file mode 100755 index a0516ba2..00000000 --- a/lib/WorkflowMhcquant.groovy +++ /dev/null @@ -1,122 +0,0 @@ -// -// This file holds several functions specific to the workflow/mhcquant.nf in the nf-core/mhcquant pipeline -// - -import nextflow.Nextflow -import groovy.text.SimpleTemplateEngine - -class WorkflowMhcquant { - - // - // Check and validate parameters - // - public static void initialise(params, log) { - - genomeExistsError(params, log) - - - if (!params.fasta) { - Nextflow.error "Genome fasta file not specified with e.g. '--fasta genome.fa' or via a detectable config file." - } - } - - // - // Get workflow summary for MultiQC - // - public static String paramsSummaryMultiqc(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 - } - - // - // Generate methods description for MultiQC - // - - public static String toolCitationText(params) { - - // TODO nf-core: Optionally add in-text citation tools to this list. - // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", - // Uncomment function in methodsDescriptionText to render in MultiQC report - def citation_text = [ - "Tools used in the workflow included:", - "FastQC (Andrews 2010),", - "MultiQC (Ewels et al. 2016)", - "." - ].join(' ').trim() - - return citation_text - } - - public static String toolBibliographyText(params) { - - // TODO Optionally add bibliographic entries to this list. - // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", - // Uncomment function in methodsDescriptionText to render in MultiQC report - def reference_text = [ - "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", - "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " - ].join(' ').trim() - - return reference_text - } - - public static String methodsDescriptionText(run_workflow, mqc_methods_yaml, params) { - // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file - def meta = [:] - meta.workflow = run_workflow.toMap() - meta["manifest_map"] = run_workflow.manifest.toMap() - - // Pipeline DOI - meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" - meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " - - // Tool references - meta["tool_citations"] = "" - meta["tool_bibliography"] = "" - - // TODO Only uncomment below if logic in toolCitationText/toolBibliographyText has been filled! - //meta["tool_citations"] = toolCitationText(params).replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") - //meta["tool_bibliography"] = toolBibliographyText(params) - - - def methods_text = mqc_methods_yaml.text - - def engine = new SimpleTemplateEngine() - def description_html = engine.createTemplate(methods_text).make(meta) - - return description_html - } - - // - // Exit pipeline if incorrect --genome key provided - // - private static void genomeExistsError(params, log) { - if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { - def error_string = "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + - " Genome '${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" + - "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" - Nextflow.error(error_string) - } - } -} diff --git a/main.nf b/main.nf index 71dceaa4..99adbb84 100644 --- a/main.nf +++ b/main.nf @@ -13,66 +13,96 @@ nextflow.enable.dsl = 2 /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - GENOME PARAMETER VALUES + IMPORT FUNCTIONS / MODULES / SUBWORKFLOWS / WORKFLOWS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// TODO nf-core: Remove this line if you don't need a FASTA file -// This is an example of how to use getGenomeAttribute() to fetch parameters -// from igenomes.config using `--genome` -params.fasta = WorkflowMain.getGenomeAttribute(params, 'fasta') +include { MHCQUANT } from './workflows/mhcquant' +include { PIPELINE_INITIALISATION } from './subworkflows/local/utils_nfcore_mhcquant_pipeline' +include { PIPELINE_COMPLETION } from './subworkflows/local/utils_nfcore_mhcquant_pipeline' + +include { getGenomeAttribute } from './subworkflows/local/utils_nfcore_mhcquant_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - VALIDATE & PRINT PARAMETER SUMMARY + GENOME PARAMETER VALUES ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { validateParameters; paramsHelp } from 'plugin/nf-validation' - -// Print help message if needed -if (params.help) { - def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) - def citation = '\n' + WorkflowMain.citation(workflow) + '\n' - def String command = "nextflow run ${workflow.manifest.name} --input samplesheet.csv --genome GRCh37 -profile docker" - log.info logo + paramsHelp(command) + citation + NfcoreTemplate.dashedLine(params.monochrome_logs) - System.exit(0) -} - -// Validate input parameters -if (params.validate_params) { - validateParameters() -} - -WorkflowMain.initialise(workflow, params, log, args) +// TODO nf-core: Remove this line if you don't need a FASTA file +// This is an example of how to use getGenomeAttribute() to fetch parameters +// from igenomes.config using `--genome` +params.fasta = getGenomeAttribute('fasta') /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - NAMED WORKFLOW FOR PIPELINE + NAMED WORKFLOWS FOR PIPELINE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { MHCQUANT } from './workflows/mhcquant' - // -// WORKFLOW: Run main nf-core/mhcquant analysis pipeline +// WORKFLOW: Run main analysis pipeline depending on type of input // workflow NFCORE_MHCQUANT { - MHCQUANT () -} + take: + samplesheet // channel: samplesheet read in from --input + + main: + + // + // WORKFLOW: Run pipeline + // + MHCQUANT ( + samplesheet + ) + + emit: + multiqc_report = MHCQUANT.out.multiqc_report // channel: /path/to/multiqc_report.html + +} /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - RUN ALL WORKFLOWS + RUN MAIN WORKFLOW ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// -// WORKFLOW: Execute a single named workflow for the pipeline -// See: https://github.com/nf-core/rnaseq/issues/619 -// workflow { - NFCORE_MHCQUANT () + + main: + + // + // SUBWORKFLOW: Run initialisation tasks + // + PIPELINE_INITIALISATION ( + params.version, + params.help, + params.validate_params, + params.monochrome_logs, + args, + params.outdir, + params.input + ) + + // + // WORKFLOW: Run main workflow + // + NFCORE_MHCQUANT ( + PIPELINE_INITIALISATION.out.samplesheet + ) + + // + // SUBWORKFLOW: Run completion tasks + // + PIPELINE_COMPLETION ( + params.email, + params.email_on_fail, + params.plaintext_email, + params.outdir, + params.monochrome_logs, + params.hook_url, + NFCORE_MHCQUANT.out.multiqc_report + ) } /* diff --git a/modules.json b/modules.json index ced47d46..800ff93c 100644 --- a/modules.json +++ b/modules.json @@ -5,22 +5,36 @@ "https://github.com/nf-core/modules.git": { "modules": { "nf-core": { - "custom/dumpsoftwareversions": { - "branch": "master", - "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", - "installed_by": ["modules"] - }, "fastqc": { "branch": "master", - "git_sha": "c9488585ce7bd35ccd2a30faa2371454c8112fb9", + "git_sha": "f4ae1d942bd50c5c0b9bd2de1393ce38315ba57c", "installed_by": ["modules"] }, "multiqc": { "branch": "master", - "git_sha": "8ec825f465b9c17f9d83000022995b4f7de6fe93", + "git_sha": "ccacf6f5de6df3bc6d73b665c1fd2933d8bbc290", "installed_by": ["modules"] } } + }, + "subworkflows": { + "nf-core": { + "utils_nextflow_pipeline": { + "branch": "master", + "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "installed_by": ["subworkflows"] + }, + "utils_nfcore_pipeline": { + "branch": "master", + "git_sha": "262b17ed2aad591039f914951659177e6c39a8d8", + "installed_by": ["subworkflows"] + }, + "utils_nfvalidation_plugin": { + "branch": "master", + "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "installed_by": ["subworkflows"] + } + } } } } diff --git a/modules/local/samplesheet_check.nf b/modules/local/samplesheet_check.nf deleted file mode 100644 index 8b184498..00000000 --- a/modules/local/samplesheet_check.nf +++ /dev/null @@ -1,31 +0,0 @@ -process SAMPLESHEET_CHECK { - tag "$samplesheet" - label 'process_single' - - conda "conda-forge::python=3.8.3" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/python:3.8.3' : - 'biocontainers/python:3.8.3' }" - - input: - path samplesheet - - output: - path '*.csv' , emit: csv - path "versions.yml", emit: versions - - when: - task.ext.when == null || task.ext.when - - script: // This script is bundled with the pipeline, in nf-core/mhcquant/bin/ - """ - check_samplesheet.py \\ - $samplesheet \\ - samplesheet.valid.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - python: \$(python --version | sed 's/Python //g') - END_VERSIONS - """ -} diff --git a/modules/nf-core/custom/dumpsoftwareversions/environment.yml b/modules/nf-core/custom/dumpsoftwareversions/environment.yml deleted file mode 100644 index 9b3272bc..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/environment.yml +++ /dev/null @@ -1,7 +0,0 @@ -name: custom_dumpsoftwareversions -channels: - - conda-forge - - bioconda - - defaults -dependencies: - - bioconda::multiqc=1.19 diff --git a/modules/nf-core/custom/dumpsoftwareversions/main.nf b/modules/nf-core/custom/dumpsoftwareversions/main.nf deleted file mode 100644 index f2187611..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/main.nf +++ /dev/null @@ -1,24 +0,0 @@ -process CUSTOM_DUMPSOFTWAREVERSIONS { - label 'process_single' - - // Requires `pyyaml` which does not have a dedicated container but is in the MultiQC container - conda "${moduleDir}/environment.yml" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : - 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" - - input: - path versions - - output: - path "software_versions.yml" , emit: yml - path "software_versions_mqc.yml", emit: mqc_yml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def args = task.ext.args ?: '' - template 'dumpsoftwareversions.py' -} diff --git a/modules/nf-core/custom/dumpsoftwareversions/meta.yml b/modules/nf-core/custom/dumpsoftwareversions/meta.yml deleted file mode 100644 index 5f15a5fd..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/meta.yml +++ /dev/null @@ -1,37 +0,0 @@ -# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/meta-schema.json -name: custom_dumpsoftwareversions -description: Custom module used to dump software versions within the nf-core pipeline template -keywords: - - custom - - dump - - version -tools: - - custom: - description: Custom module used to dump software versions within the nf-core pipeline template - homepage: https://github.com/nf-core/tools - documentation: https://github.com/nf-core/tools - licence: ["MIT"] -input: - - versions: - type: file - description: YML file containing software versions - pattern: "*.yml" -output: - - yml: - type: file - description: Standard YML file containing software versions - pattern: "software_versions.yml" - - mqc_yml: - type: file - description: MultiQC custom content YML file containing software versions - pattern: "software_versions_mqc.yml" - - versions: - type: file - description: File containing software versions - pattern: "versions.yml" -authors: - - "@drpatelh" - - "@grst" -maintainers: - - "@drpatelh" - - "@grst" diff --git a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py b/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py deleted file mode 100755 index e55b8d43..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/templates/dumpsoftwareversions.py +++ /dev/null @@ -1,102 +0,0 @@ -#!/usr/bin/env python - - -"""Provide functions to merge multiple versions.yml files.""" - - -import platform -from textwrap import dedent - -import yaml - - -def _make_versions_html(versions): - """Generate a tabular HTML output of all versions for MultiQC.""" - html = [ - dedent( - """\\ - -
    Process Name \\", + " \\ Software Version
    CUSTOM_DUMPSOFTWAREVERSIONSpython3.11.7
    yaml5.4.1
    TOOL1tool10.11.9
    TOOL2tool21.9
    WorkflowNextflow
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
    - - - - - - - - """ - ) - ] - for process, tmp_versions in sorted(versions.items()): - html.append("") - for i, (tool, version) in enumerate(sorted(tmp_versions.items())): - html.append( - dedent( - f"""\\ - - - - - - """ - ) - ) - html.append("") - html.append("
    Process Name Software Version
    {process if (i == 0) else ''}{tool}{version}
    ") - return "\\n".join(html) - - -def main(): - """Load all version files and generate merged output.""" - versions_this_module = {} - versions_this_module["${task.process}"] = { - "python": platform.python_version(), - "yaml": yaml.__version__, - } - - with open("$versions") as f: - versions_by_process = yaml.load(f, Loader=yaml.BaseLoader) | versions_this_module - - # aggregate versions by the module name (derived from fully-qualified process name) - versions_by_module = {} - for process, process_versions in versions_by_process.items(): - module = process.split(":")[-1] - try: - if versions_by_module[module] != process_versions: - raise AssertionError( - "We assume that software versions are the same between all modules. " - "If you see this error-message it means you discovered an edge-case " - "and should open an issue in nf-core/tools. " - ) - except KeyError: - versions_by_module[module] = process_versions - - versions_by_module["Workflow"] = { - "Nextflow": "$workflow.nextflow.version", - "$workflow.manifest.name": "$workflow.manifest.version", - } - - versions_mqc = { - "id": "software_versions", - "section_name": "${workflow.manifest.name} Software Versions", - "section_href": "https://github.com/${workflow.manifest.name}", - "plot_type": "html", - "description": "are collected at run time from the software output.", - "data": _make_versions_html(versions_by_module), - } - - with open("software_versions.yml", "w") as f: - yaml.dump(versions_by_module, f, default_flow_style=False) - with open("software_versions_mqc.yml", "w") as f: - yaml.dump(versions_mqc, f, default_flow_style=False) - - with open("versions.yml", "w") as f: - yaml.dump(versions_this_module, f, default_flow_style=False) - - -if __name__ == "__main__": - main() diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test deleted file mode 100644 index b1e1630b..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test +++ /dev/null @@ -1,43 +0,0 @@ -nextflow_process { - - name "Test Process CUSTOM_DUMPSOFTWAREVERSIONS" - script "../main.nf" - process "CUSTOM_DUMPSOFTWAREVERSIONS" - tag "modules" - tag "modules_nfcore" - tag "custom" - tag "dumpsoftwareversions" - tag "custom/dumpsoftwareversions" - - test("Should run without failures") { - when { - process { - """ - def tool1_version = ''' - TOOL1: - tool1: 0.11.9 - '''.stripIndent() - - def tool2_version = ''' - TOOL2: - tool2: 1.9 - '''.stripIndent() - - input[0] = Channel.of(tool1_version, tool2_version).collectFile() - """ - } - } - - then { - assertAll( - { assert process.success }, - { assert snapshot( - process.out.versions, - file(process.out.mqc_yml[0]).readLines()[0..10], - file(process.out.yml[0]).readLines()[0..7] - ).match() - } - ) - } - } -} diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap b/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap deleted file mode 100644 index 5f59a936..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/main.nf.test.snap +++ /dev/null @@ -1,33 +0,0 @@ -{ - "Should run without failures": { - "content": [ - [ - "versions.yml:md5,76d454d92244589d32455833f7c1ba6d" - ], - [ - "data: \"\\n\\n \\n \\n \\n \\n \\n \\n \\n\\", - " \\n\\n\\n \\n \\n\\", - " \\ \\n\\n\\n\\n \\n \\", - " \\ \\n \\n\\n\\n\\n\\", - " \\n\\n \\n \\n\\", - " \\ \\n\\n\\n\\n\\n\\n \\n\\", - " \\ \\n \\n\\n\\n\\n\\", - " \\n\\n \\n \\n\\" - ], - [ - "CUSTOM_DUMPSOFTWAREVERSIONS:", - " python: 3.11.7", - " yaml: 5.4.1", - "TOOL1:", - " tool1: 0.11.9", - "TOOL2:", - " tool2: '1.9'", - "Workflow:" - ] - ], - "timestamp": "2024-01-09T23:01:18.710682" - } -} \ No newline at end of file diff --git a/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml b/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml deleted file mode 100644 index 405aa24a..00000000 --- a/modules/nf-core/custom/dumpsoftwareversions/tests/tags.yml +++ /dev/null @@ -1,2 +0,0 @@ -custom/dumpsoftwareversions: - - modules/nf-core/custom/dumpsoftwareversions/** diff --git a/modules/nf-core/fastqc/tests/main.nf.test b/modules/nf-core/fastqc/tests/main.nf.test index 1f21c664..70edae4d 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test +++ b/modules/nf-core/fastqc/tests/main.nf.test @@ -33,7 +33,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_single") } ) } } @@ -63,7 +63,7 @@ nextflow_process { { assert path(process.out.html[0][1][0]).text.contains("") }, { assert path(process.out.html[0][1][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_paired") } ) } } @@ -89,7 +89,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_interleaved") } ) } } @@ -115,7 +115,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/test_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_bam") } ) } } @@ -153,7 +153,7 @@ nextflow_process { { assert path(process.out.html[0][1][2]).text.contains("") }, { assert path(process.out.html[0][1][3]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_multiple") } ) } } @@ -179,7 +179,7 @@ nextflow_process { { assert process.out.zip[0][1] ==~ ".*/mysample_fastqc.zip" }, { assert path(process.out.html[0][1]).text.contains("") }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("fastqc_versions_custom_prefix") } ) } } @@ -204,7 +204,7 @@ nextflow_process { { assert process.success }, { assert snapshot(process.out.html.collect { file(it[1]).getName() } + process.out.zip.collect { file(it[1]).getName() } + - process.out.versions ).match() } + process.out.versions ).match("fastqc_stub") } ) } } diff --git a/modules/nf-core/fastqc/tests/main.nf.test.snap b/modules/nf-core/fastqc/tests/main.nf.test.snap index 5d624bb8..86f7c311 100644 --- a/modules/nf-core/fastqc/tests/main.nf.test.snap +++ b/modules/nf-core/fastqc/tests/main.nf.test.snap @@ -1,5 +1,17 @@ { - "sarscov2 single-end [fastq] - stub": { + "fastqc_versions_interleaved": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:40:07.293713" + }, + "fastqc_stub": { "content": [ [ "test.html", @@ -7,14 +19,70 @@ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], - "timestamp": "2024-01-17T18:40:57.254299" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:31:01.425198" + }, + "fastqc_versions_multiple": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:40:55.797907" + }, + "fastqc_versions_bam": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:40:26.795862" + }, + "fastqc_versions_single": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:39:27.043675" + }, + "fastqc_versions_paired": { + "content": [ + [ + "versions.yml:md5,e1cc25ca8af856014824abd842e93978" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:39:47.584191" }, - "versions": { + "fastqc_versions_custom_prefix": { "content": [ [ "versions.yml:md5,e1cc25ca8af856014824abd842e93978" ] ], - "timestamp": "2024-01-17T18:36:50.033627" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-01-31T17:41:14.576531" } } \ No newline at end of file diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 7625b752..2212096a 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.19 + - bioconda::multiqc=1.20 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 1b9f7c43..354f4430 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.19--pyhdfd78af_0' : - 'biocontainers/multiqc:1.19--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.20--pyhdfd78af_0' : + 'biocontainers/multiqc:1.20--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test b/modules/nf-core/multiqc/tests/main.nf.test index d0438eda..f1c4242e 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test +++ b/modules/nf-core/multiqc/tests/main.nf.test @@ -3,6 +3,7 @@ nextflow_process { name "Test Process MULTIQC" script "../main.nf" process "MULTIQC" + tag "modules" tag "modules_nfcore" tag "multiqc" @@ -12,7 +13,7 @@ nextflow_process { when { process { """ - input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[0] = Channel.of(file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastqc/test_fastqc.zip', checkIfExists: true)) input[1] = [] input[2] = [] input[3] = [] @@ -25,7 +26,7 @@ nextflow_process { { assert process.success }, { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, { assert process.out.data[0] ==~ ".*/multiqc_data" }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("multiqc_versions_single") } ) } @@ -36,7 +37,7 @@ nextflow_process { when { process { """ - input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[0] = Channel.of(file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastqc/test_fastqc.zip', checkIfExists: true)) input[1] = Channel.of(file("https://github.com/nf-core/tools/raw/dev/nf_core/pipeline-template/assets/multiqc_config.yml", checkIfExists: true)) input[2] = [] input[3] = [] @@ -49,7 +50,7 @@ nextflow_process { { assert process.success }, { assert process.out.report[0] ==~ ".*/multiqc_report.html" }, { assert process.out.data[0] ==~ ".*/multiqc_data" }, - { assert snapshot(process.out.versions).match("versions") } + { assert snapshot(process.out.versions).match("multiqc_versions_config") } ) } } @@ -61,7 +62,7 @@ nextflow_process { when { process { """ - input[0] = Channel.of([file(params.test_data['sarscov2']['illumina']['test_1_fastq_gz_fastqc_zip'], checkIfExists: true)]) + input[0] = Channel.of(file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastqc/test_fastqc.zip', checkIfExists: true)) input[1] = [] input[2] = [] input[3] = [] @@ -75,7 +76,7 @@ nextflow_process { { assert snapshot(process.out.report.collect { file(it).getName() } + process.out.data.collect { file(it).getName() } + process.out.plots.collect { file(it).getName() } + - process.out.versions ).match() } + process.out.versions ).match("multiqc_stub") } ) } diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index d37e7304..c204b488 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -1,21 +1,41 @@ { - "versions": { + "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" ] ], - "timestamp": "2024-01-09T23:02:49.911994" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-14T09:28:51.744211298" }, - "sarscov2 single-end [fastqc] - stub": { + "multiqc_stub": { "content": [ [ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,14e9a2661241abd828f4f06a7b5c222d" + "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" ] ], - "timestamp": "2024-01-09T23:03:14.524346" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-14T09:29:28.847433492" + }, + "multiqc_versions_config": { + "content": [ + [ + "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-14T09:29:13.223621555" } } \ No newline at end of file diff --git a/nextflow.config b/nextflow.config index 161b74b5..a45afdf0 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,9 +16,7 @@ params { genome = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false - - - // MultiQC options + fasta = null// MultiQC options multiqc_config = null multiqc_title = null multiqc_logo = null @@ -43,7 +41,6 @@ params { custom_config_base = "https://raw.githubusercontent.com/nf-core/configs/${params.custom_config_version}" config_profile_contact = null config_profile_url = null - // Max resource options // Defaults only, expecting to be overwritten diff --git a/nextflow_schema.json b/nextflow_schema.json index 6ad68a92..72e86f55 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -16,6 +16,7 @@ "type": "string", "format": "file-path", "exists": true, + "schema": "assets/schema_input.json", "mimetype": "text/csv", "pattern": "^\\S+\\.csv$", "description": "Path to comma-separated file containing information about the samples in the experiment.", diff --git a/pyproject.toml b/pyproject.toml index 7d08e1c8..56110621 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -3,11 +3,13 @@ [tool.ruff] line-length = 120 target-version = "py38" -select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] cache-dir = "~/.cache/ruff" -[tool.ruff.isort] +[tool.ruff.lint] +select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] + +[tool.ruff.lint.isort] known-first-party = ["nf_core"] -[tool.ruff.per-file-ignores] +[tool.ruff.lint.per-file-ignores] "__init__.py" = ["E402", "F401"] diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf deleted file mode 100644 index 0aecf87f..00000000 --- a/subworkflows/local/input_check.nf +++ /dev/null @@ -1,44 +0,0 @@ -// -// Check input samplesheet and get read channels -// - -include { SAMPLESHEET_CHECK } from '../../modules/local/samplesheet_check' - -workflow INPUT_CHECK { - take: - samplesheet // file: /path/to/samplesheet.csv - - main: - SAMPLESHEET_CHECK ( samplesheet ) - .csv - .splitCsv ( header:true, sep:',' ) - .map { create_fastq_channel(it) } - .set { reads } - - emit: - reads // channel: [ val(meta), [ reads ] ] - versions = SAMPLESHEET_CHECK.out.versions // channel: [ versions.yml ] -} - -// Function to get list of [ meta, [ fastq_1, fastq_2 ] ] -def create_fastq_channel(LinkedHashMap row) { - // create meta map - def meta = [:] - meta.id = row.sample - meta.single_end = row.single_end.toBoolean() - - // add path(s) of the fastq file(s) to the meta map - def fastq_meta = [] - if (!file(row.fastq_1).exists()) { - exit 1, "ERROR: Please check input samplesheet -> Read 1 FastQ file does not exist!\n${row.fastq_1}" - } - if (meta.single_end) { - fastq_meta = [ meta, [ file(row.fastq_1) ] ] - } else { - if (!file(row.fastq_2).exists()) { - exit 1, "ERROR: Please check input samplesheet -> Read 2 FastQ file does not exist!\n${row.fastq_2}" - } - fastq_meta = [ meta, [ file(row.fastq_1), file(row.fastq_2) ] ] - } - return fastq_meta -} diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf new file mode 100644 index 00000000..dc90ad90 --- /dev/null +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -0,0 +1,247 @@ +// +// Subworkflow with functionality specific to the nf-core/pipeline pipeline +// + +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + IMPORT FUNCTIONS / MODULES / SUBWORKFLOWS +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +*/ + +include { UTILS_NFVALIDATION_PLUGIN } from '../../nf-core/utils_nfvalidation_plugin' +include { paramsSummaryMap } from 'plugin/nf-validation' +include { fromSamplesheet } from 'plugin/nf-validation' +include { UTILS_NEXTFLOW_PIPELINE } from '../../nf-core/utils_nextflow_pipeline' +include { completionEmail } from '../../nf-core/utils_nfcore_pipeline' +include { completionSummary } from '../../nf-core/utils_nfcore_pipeline' +include { dashedLine } from '../../nf-core/utils_nfcore_pipeline' +include { nfCoreLogo } from '../../nf-core/utils_nfcore_pipeline' +include { imNotification } from '../../nf-core/utils_nfcore_pipeline' +include { UTILS_NFCORE_PIPELINE } from '../../nf-core/utils_nfcore_pipeline' +include { workflowCitation } from '../../nf-core/utils_nfcore_pipeline' + +/* +======================================================================================== + SUBWORKFLOW TO INITIALISE PIPELINE +======================================================================================== +*/ + +workflow PIPELINE_INITIALISATION { + + take: + version // boolean: Display version and exit + help // boolean: Display help text + validate_params // boolean: Boolean whether to validate parameters against the schema at runtime + monochrome_logs // boolean: Do not use coloured log outputs + nextflow_cli_args // array: List of positional nextflow CLI args + outdir // string: The output directory where the results will be saved + input // string: Path to input samplesheet + + main: + + ch_versions = Channel.empty() + + // + // Print version and exit if required and dump pipeline parameters to JSON file + // + UTILS_NEXTFLOW_PIPELINE ( + version, + true, + outdir, + workflow.profile.tokenize(',').intersect(['conda', 'mamba']).size() >= 1 + ) + + // + // Validate parameters and generate parameter summary to stdout + // + pre_help_text = nfCoreLogo(monochrome_logs) + post_help_text = '\n' + workflowCitation() + '\n' + dashedLine(monochrome_logs) + def String workflow_command = "nextflow run ${workflow.manifest.name} -profile --input samplesheet.csv --outdir " + UTILS_NFVALIDATION_PLUGIN ( + help, + workflow_command, + pre_help_text, + post_help_text, + validate_params, + "nextflow_schema.json" + ) + + // + // Check config provided to the pipeline + // + UTILS_NFCORE_PIPELINE ( + nextflow_cli_args + ) + // + // Custom validation for pipeline parameters + // + validateInputParameters() + + // + // Create channel from input file provided through params.input + // + Channel + .fromSamplesheet("input") + .map { + meta, fastq_1, fastq_2 -> + if (!fastq_2) { + return [ meta.id, meta + [ single_end:true ], [ fastq_1 ] ] + } else { + return [ meta.id, meta + [ single_end:false ], [ fastq_1, fastq_2 ] ] + } + } + .groupTuple() + .map { + validateInputSamplesheet(it) + } + .map { + meta, fastqs -> + return [ meta, fastqs.flatten() ] + } + .set { ch_samplesheet } + + emit: + samplesheet = ch_samplesheet + versions = ch_versions +} + +/* +======================================================================================== + SUBWORKFLOW FOR PIPELINE COMPLETION +======================================================================================== +*/ + +workflow PIPELINE_COMPLETION { + + take: + email // string: email address + email_on_fail // string: email address sent on pipeline failure + plaintext_email // boolean: Send plain-text email instead of HTML + outdir // path: Path to output directory where results will be published + monochrome_logs // boolean: Disable ANSI colour codes in log output + hook_url // string: hook URL for notifications + multiqc_report // string: Path to MultiQC report + + main: + + summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") + + // + // Completion email and summary + // + workflow.onComplete { + if (email || email_on_fail) { + completionEmail(summary_params, email, email_on_fail, plaintext_email, outdir, monochrome_logs, multiqc_report.toList()) + } + + completionSummary(monochrome_logs) + + if (hook_url) { + imNotification(summary_params, hook_url) + } + } +} + +/* +======================================================================================== + FUNCTIONS +======================================================================================== +*/ +// +// Check and validate pipeline parameters +// +def validateInputParameters() { + genomeExistsError() +}// +// Validate channels from input samplesheet +// +def validateInputSamplesheet(input) { + def (metas, fastqs) = input[1..2] + + // Check that multiple runs of the same sample are of the same datatype i.e. single-end / paired-end + def endedness_ok = metas.collect{ it.single_end }.unique().size == 1 + if (!endedness_ok) { + error("Please check input samplesheet -> Multiple runs of a sample must be of the same datatype i.e. single-end or paired-end: ${metas[0].id}") + } + + return [ metas[0], fastqs ] +} +// +// Get attribute from genome config file e.g. fasta +// +def getGenomeAttribute(attribute) { + if (params.genomes && params.genome && params.genomes.containsKey(params.genome)) { + if (params.genomes[ params.genome ].containsKey(attribute)) { + return params.genomes[ params.genome ][ attribute ] + } + } + return null +} + +// +// Exit pipeline if incorrect --genome key provided +// +def genomeExistsError() { + if (params.genomes && params.genome && !params.genomes.containsKey(params.genome)) { + def error_string = "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~\n" + + " Genome '${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" + + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + error(error_string) + } +}// +// Generate methods description for MultiQC +// +def toolCitationText() { + // TODO nf-core: Optionally add in-text citation tools to this list. + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", + // Uncomment function in methodsDescriptionText to render in MultiQC report + def citation_text = [ + "Tools used in the workflow included:", + "FastQC (Andrews 2010),", + "MultiQC (Ewels et al. 2016)", + "." + ].join(' ').trim() + + return citation_text +} + +def toolBibliographyText() { + // TODO nf-core: Optionally add bibliographic entries to this list. + // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", + // Uncomment function in methodsDescriptionText to render in MultiQC report + def reference_text = [ + "
  • Andrews S, (2010) FastQC, URL: https://www.bioinformatics.babraham.ac.uk/projects/fastqc/).
    • ", + "
  • Ewels, P., Magnusson, M., Lundin, S., & Käller, M. (2016). MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics , 32(19), 3047–3048. doi: /10.1093/bioinformatics/btw354
    • " + ].join(' ').trim() + + return reference_text +} + +def methodsDescriptionText(mqc_methods_yaml) { + // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file + def meta = [:] + meta.workflow = workflow.toMap() + meta["manifest_map"] = workflow.manifest.toMap() + + // Pipeline DOI + meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" + meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " + + // Tool references + meta["tool_citations"] = "" + meta["tool_bibliography"] = "" + + // TODO nf-core: Only uncomment below if logic in toolCitationText/toolBibliographyText has been filled! + // meta["tool_citations"] = toolCitationText().replaceAll(", \\.", ".").replaceAll("\\. \\.", ".").replaceAll(", \\.", ".") + // meta["tool_bibliography"] = toolBibliographyText() + + + def methods_text = mqc_methods_yaml.text + + def engine = new groovy.text.SimpleTemplateEngine() + def description_html = engine.createTemplate(methods_text).make(meta) + + return description_html.toString() +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/main.nf b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf new file mode 100644 index 00000000..ac31f28f --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/main.nf @@ -0,0 +1,126 @@ +// +// Subworkflow with functionality that may be useful for any Nextflow pipeline +// + +import org.yaml.snakeyaml.Yaml +import groovy.json.JsonOutput +import nextflow.extension.FilesEx + +/* +======================================================================================== + SUBWORKFLOW DEFINITION +======================================================================================== +*/ + +workflow UTILS_NEXTFLOW_PIPELINE { + + take: + print_version // boolean: print version + dump_parameters // boolean: dump parameters + outdir // path: base directory used to publish pipeline results + check_conda_channels // boolean: check conda channels + + main: + + // + // Print workflow version and exit on --version + // + if (print_version) { + log.info "${workflow.manifest.name} ${getWorkflowVersion()}" + System.exit(0) + } + + // + // Dump pipeline parameters to a JSON file + // + if (dump_parameters && outdir) { + dumpParametersToJSON(outdir) + } + + // + // When running with Conda, warn if channels have not been set-up appropriately + // + if (check_conda_channels) { + checkCondaChannels() + } + + emit: + dummy_emit = true +} + +/* +======================================================================================== + FUNCTIONS +======================================================================================== +*/ + +// +// Generate version string +// +def getWorkflowVersion() { + String version_string = "" + if (workflow.manifest.version) { + def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' + version_string += "${prefix_v}${workflow.manifest.version}" + } + + if (workflow.commitId) { + def git_shortsha = workflow.commitId.substring(0, 7) + version_string += "-g${git_shortsha}" + } + + return version_string +} + +// +// Dump pipeline parameters to a JSON file +// +def dumpParametersToJSON(outdir) { + def timestamp = new java.util.Date().format( 'yyyy-MM-dd_HH-mm-ss') + def filename = "params_${timestamp}.json" + def temp_pf = new File(workflow.launchDir.toString(), ".${filename}") + def jsonStr = JsonOutput.toJson(params) + temp_pf.text = JsonOutput.prettyPrint(jsonStr) + + FilesEx.copyTo(temp_pf.toPath(), "${outdir}/pipeline_info/params_${timestamp}.json") + temp_pf.delete() +} + +// +// When running with -profile conda, warn if channels have not been set-up appropriately +// +def checkCondaChannels() { + 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 + // This channel list is ordered by required channel priority. + def required_channels_in_order = ['conda-forge', 'bioconda', 'defaults'] + def channels_missing = ((required_channels_in_order as Set) - (channels as Set)) as Boolean + + // Check that they are in the right order + def channel_priority_violation = false + def n = required_channels_in_order.size() + for (int i = 0; i < n - 1; i++) { + channel_priority_violation |= !(channels.indexOf(required_channels_in_order[i]) < channels.indexOf(required_channels_in_order[i+1])) + } + + if (channels_missing | channel_priority_violation) { + 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/\n" + + " The observed channel order is \n" + + " ${channels}\n" + + " but the following channel order is required:\n" + + " ${required_channels_in_order}\n" + + "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" + } +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/meta.yml b/subworkflows/nf-core/utils_nextflow_pipeline/meta.yml new file mode 100644 index 00000000..e5c3a0a8 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/meta.yml @@ -0,0 +1,38 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "UTILS_NEXTFLOW_PIPELINE" +description: Subworkflow with functionality that may be useful for any Nextflow pipeline +keywords: + - utility + - pipeline + - initialise + - version +components: [] +input: + - print_version: + type: boolean + description: | + Print the version of the pipeline and exit + - dump_parameters: + type: boolean + description: | + Dump the parameters of the pipeline to a JSON file + - output_directory: + type: directory + description: Path to output dir to write JSON file to. + pattern: "results/" + - check_conda_channel: + type: boolean + description: | + Check if the conda channel priority is correct. +output: + - dummy_emit: + type: boolean + description: | + Dummy emit to make nf-core subworkflows lint happy +authors: + - "@adamrtalbot" + - "@drpatelh" +maintainers: + - "@adamrtalbot" + - "@drpatelh" + - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test new file mode 100644 index 00000000..8ed4310c --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test @@ -0,0 +1,54 @@ + +nextflow_function { + + name "Test Functions" + script "subworkflows/nf-core/utils_nextflow_pipeline/main.nf" + config "subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config" + tag 'subworkflows' + tag 'utils_nextflow_pipeline' + tag 'subworkflows/utils_nextflow_pipeline' + + test("Test Function getWorkflowVersion") { + + function "getWorkflowVersion" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function dumpParametersToJSON") { + + function "dumpParametersToJSON" + + when { + function { + """ + // define inputs of the function here. Example: + input[0] = "$outputDir" + """.stripIndent() + } + } + + then { + assertAll( + { assert function.success } + ) + } + } + + test("Test Function checkCondaChannels") { + + function "checkCondaChannels" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap new file mode 100644 index 00000000..db2030f8 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap @@ -0,0 +1,12 @@ +{ + "Test Function getWorkflowVersion": { + "content": [ + "v9.9.9" + ], + "timestamp": "2024-01-19T11:32:36.031083" + }, + "Test Function checkCondaChannels": { + "content": null, + "timestamp": "2024-01-19T11:32:50.456" + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test new file mode 100644 index 00000000..f7c54bc6 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test @@ -0,0 +1,123 @@ +nextflow_workflow { + + name "Test Workflow UTILS_NEXTFLOW_PIPELINE" + script "../main.nf" + config "subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config" + workflow "UTILS_NEXTFLOW_PIPELINE" + tag 'subworkflows' + tag 'utils_nextflow_pipeline' + tag 'subworkflows/utils_nextflow_pipeline' + + test("Should run no inputs") { + + when { + params { + outdir = "tests/results" + } + workflow { + """ + print_version = false + dump_parameters = false + outdir = null + check_conda_channels = false + + input[0] = print_version + input[1] = dump_parameters + input[2] = outdir + input[3] = check_conda_channels + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should print version") { + + when { + params { + outdir = "tests/results" + } + workflow { + """ + print_version = true + dump_parameters = false + outdir = null + check_conda_channels = false + + input[0] = print_version + input[1] = dump_parameters + input[2] = outdir + input[3] = check_conda_channels + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.stdout.contains("nextflow_workflow v9.9.9") } + ) + } + } + + test("Should dump params") { + + when { + params { + outdir = "$outputDir" + } + workflow { + """ + print_version = false + dump_parameters = true + outdir = params.outdir + check_conda_channels = false + + input[0] = false + input[1] = true + input[2] = params.outdir + input[3] = false + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should not create params JSON if no output directory") { + + when { + params { + outdir = "$outputDir" + } + workflow { + """ + print_version = false + dump_parameters = true + outdir = params.outdir + check_conda_channels = false + + input[0] = false + input[1] = true + input[2] = null + input[3] = false + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config new file mode 100644 index 00000000..53574ffe --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config @@ -0,0 +1,9 @@ +manifest { + name = 'nextflow_workflow' + author = """nf-core""" + homePage = 'https://127.0.0.1' + description = """Dummy pipeline""" + nextflowVersion = '!>=23.04.0' + version = '9.9.9' + doi = 'https://doi.org/10.5281/zenodo.5070524' +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml b/subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml new file mode 100644 index 00000000..f8476112 --- /dev/null +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/tags.yml @@ -0,0 +1,2 @@ +subworkflows/utils_nextflow_pipeline: + - subworkflows/nf-core/utils_nextflow_pipeline/** diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf new file mode 100644 index 00000000..a8b55d6f --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -0,0 +1,440 @@ +// +// Subworkflow with utility functions specific to the nf-core pipeline template +// + +import org.yaml.snakeyaml.Yaml +import nextflow.extension.FilesEx + +/* +======================================================================================== + SUBWORKFLOW DEFINITION +======================================================================================== +*/ + +workflow UTILS_NFCORE_PIPELINE { + + take: + nextflow_cli_args + + main: + valid_config = checkConfigProvided() + checkProfileProvided(nextflow_cli_args) + + emit: + valid_config +} + +/* +======================================================================================== + FUNCTIONS +======================================================================================== +*/ + +// +// Warn if a -profile or Nextflow config has not been provided to run the pipeline +// +def checkConfigProvided() { + valid_config = true + if (workflow.profile == 'standard' && workflow.configFiles.size() <= 1) { + log.warn "[$workflow.manifest.name] You are attempting to run the pipeline without any custom configuration!\n\n" + + "This will be dependent on your local compute environment but can be achieved via one or more of the following:\n" + + " (1) Using an existing pipeline profile e.g. `-profile docker` or `-profile singularity`\n" + + " (2) Using an existing nf-core/configs for your Institution e.g. `-profile crick` or `-profile uppmax`\n" + + " (3) Using your own local custom config e.g. `-c /path/to/your/custom.config`\n\n" + + "Please refer to the quick start section and usage docs for the pipeline.\n " + valid_config = false + } + return valid_config +} + +// +// Exit pipeline if --profile contains spaces +// +def checkProfileProvided(nextflow_cli_args) { + if (workflow.profile.endsWith(',')) { + error "The `-profile` option cannot end with a trailing comma, please remove it and re-run the pipeline!\n" + + "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + } + if (nextflow_cli_args[0]) { + log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${nextflow_cli_args[0]}` has been detected.\n" + + "HINT: A common mistake is to provide multiple values separated by spaces e.g. `-profile test, docker`.\n" + } +} + +// +// Citation string for pipeline +// +def workflowCitation() { + return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + + "* The pipeline\n" + + " ${workflow.manifest.doi}\n\n" + + "* The nf-core framework\n" + + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + + "* Software dependencies\n" + + " https://github.com/${workflow.manifest.name}/blob/master/CITATIONS.md" +} + +// +// Generate workflow version string +// +def getWorkflowVersion() { + String version_string = "" + if (workflow.manifest.version) { + def prefix_v = workflow.manifest.version[0] != 'v' ? 'v' : '' + version_string += "${prefix_v}${workflow.manifest.version}" + } + + if (workflow.commitId) { + def git_shortsha = workflow.commitId.substring(0, 7) + version_string += "-g${git_shortsha}" + } + + return version_string +} + +// +// Get software versions for pipeline +// +def processVersionsFromYAML(yaml_file) { + Yaml yaml = new Yaml() + versions = yaml.load(yaml_file).collectEntries { k, v -> [ k.tokenize(':')[-1], v ] } + return yaml.dumpAsMap(versions).trim() +} + +// +// Get workflow version for pipeline +// +def workflowVersionToYAML() { + return """ + Workflow: + $workflow.manifest.name: ${getWorkflowVersion()} + Nextflow: $workflow.nextflow.version + """.stripIndent().trim() +} + +// +// Get channel of software versions used in pipeline in YAML format +// +def softwareVersionsToYAML(ch_versions) { + return ch_versions + .unique() + .map { processVersionsFromYAML(it) } + .unique() + .mix(Channel.of(workflowVersionToYAML())) +} + +// +// Get workflow summary for MultiQC +// +def paramsSummaryMultiqc(summary_params) { + def summary_section = '' + for (group in summary_params.keySet()) { + def group_params = summary_params.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 +} + +// +// nf-core logo +// +def nfCoreLogo(monochrome_logs=true) { + 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} ${getWorkflowVersion()}${colors.reset} + ${dashedLine(monochrome_logs)} + """.stripIndent() + ) +} + +// +// Return dashed line +// +def dashedLine(monochrome_logs=true) { + Map colors = logColours(monochrome_logs) + return "-${colors.dim}----------------------------------------------------${colors.reset}-" +} + +// +// ANSII colours used for terminal logging +// +def logColours(monochrome_logs=true) { + 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 +} + +// +// Attach the multiqc report to email +// +def attachMultiqcReport(multiqc_report) { + def mqc_report = null + try { + if (workflow.success) { + 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 "[$workflow.manifest.name] Could not attach MultiQC report to summary email" + } + } + return mqc_report +} + +// +// Construct and send completion email +// +def completionEmail(summary_params, email, email_on_fail, plaintext_email, outdir, monochrome_logs=true, multiqc_report=null) { + + // Set up the e-mail variables + def subject = "[$workflow.manifest.name] Successful: $workflow.runName" + if (!workflow.success) { + subject = "[$workflow.manifest.name] FAILED: $workflow.runName" + } + + def summary = [:] + for (group in summary_params.keySet()) { + summary << summary_params[group] + } + + def misc_fields = [:] + misc_fields['Date Started'] = workflow.start + misc_fields['Date Completed'] = workflow.complete + misc_fields['Pipeline script file path'] = workflow.scriptFile + misc_fields['Pipeline script hash ID'] = workflow.scriptId + if (workflow.repository) misc_fields['Pipeline repository Git URL'] = workflow.repository + if (workflow.commitId) misc_fields['Pipeline repository Git Commit'] = workflow.commitId + if (workflow.revision) misc_fields['Pipeline Git branch/tag'] = workflow.revision + misc_fields['Nextflow Version'] = workflow.nextflow.version + misc_fields['Nextflow Build'] = workflow.nextflow.build + misc_fields['Nextflow Compile Timestamp'] = workflow.nextflow.timestamp + + def email_fields = [:] + email_fields['version'] = getWorkflowVersion() + email_fields['runName'] = workflow.runName + email_fields['success'] = workflow.success + email_fields['dateComplete'] = workflow.complete + email_fields['duration'] = workflow.duration + email_fields['exitStatus'] = workflow.exitStatus + email_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + email_fields['errorReport'] = (workflow.errorReport ?: 'None') + email_fields['commandLine'] = workflow.commandLine + email_fields['projectDir'] = workflow.projectDir + email_fields['summary'] = summary << misc_fields + + // On success try attach the multiqc report + def mqc_report = attachMultiqcReport(multiqc_report) + + // Check if we are only sending emails on failure + def email_address = email + if (!email && email_on_fail && !workflow.success) { + email_address = email_on_fail + } + + // Render the TXT template + def engine = new groovy.text.GStringTemplateEngine() + def tf = new File("${workflow.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("${workflow.projectDir}/assets/email_template.html") + def html_template = engine.createTemplate(hf).make(email_fields) + def email_html = html_template.toString() + + // Render the sendmail template + def max_multiqc_email_size = (params.containsKey('max_multiqc_email_size') ? params.max_multiqc_email_size : 0) as nextflow.util.MemoryUnit + def smail_fields = [ email: email_address, subject: subject, email_txt: email_txt, email_html: email_html, projectDir: "${workflow.projectDir}", mqcFile: mqc_report, mqcMaxSize: max_multiqc_email_size.toBytes() ] + def sf = new File("${workflow.projectDir}/assets/sendmail_template.txt") + def sendmail_template = engine.createTemplate(sf).make(smail_fields) + def sendmail_html = sendmail_template.toString() + + // Send the HTML e-mail + Map colors = logColours(monochrome_logs) + if (email_address) { + try { + if (plaintext_email) { throw GroovyException('Send plaintext e-mail, not HTML') } + // Try to send HTML e-mail using sendmail + def sendmail_tf = new File(workflow.launchDir.toString(), ".sendmail_tmp.html") + sendmail_tf.withWriter { w -> w << sendmail_html } + [ 'sendmail', '-t' ].execute() << sendmail_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (sendmail)-" + } catch (all) { + // Catch failures and try with plaintext + def mail_cmd = [ 'mail', '-s', subject, '--content-type=text/html', email_address ] + mail_cmd.execute() << email_html + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Sent summary e-mail to $email_address (mail)-" + } + } + + // Write summary e-mail HTML to a file + def output_hf = new File(workflow.launchDir.toString(), ".pipeline_report.html") + output_hf.withWriter { w -> w << email_html } + FilesEx.copyTo(output_hf.toPath(), "${outdir}/pipeline_info/pipeline_report.html"); + output_hf.delete() + + // Write summary e-mail TXT to a file + def output_tf = new File(workflow.launchDir.toString(), ".pipeline_report.txt") + output_tf.withWriter { w -> w << email_txt } + FilesEx.copyTo(output_tf.toPath(), "${outdir}/pipeline_info/pipeline_report.txt"); + output_tf.delete() +} + +// +// Print pipeline summary on completion +// +def completionSummary(monochrome_logs=true) { + Map colors = logColours(monochrome_logs) + if (workflow.success) { + if (workflow.stats.ignoredCount == 0) { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.green} Pipeline completed successfully${colors.reset}-" + } else { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.yellow} Pipeline completed successfully, but with errored process(es) ${colors.reset}-" + } + } else { + log.info "-${colors.purple}[$workflow.manifest.name]${colors.red} Pipeline completed with errors${colors.reset}-" + } +} + +// +// Construct and send a notification to a web server as JSON e.g. Microsoft Teams and Slack +// +def imNotification(summary_params, hook_url) { + def summary = [:] + for (group in summary_params.keySet()) { + summary << summary_params[group] + } + + def misc_fields = [:] + misc_fields['start'] = workflow.start + misc_fields['complete'] = workflow.complete + misc_fields['scriptfile'] = workflow.scriptFile + misc_fields['scriptid'] = workflow.scriptId + if (workflow.repository) misc_fields['repository'] = workflow.repository + if (workflow.commitId) misc_fields['commitid'] = workflow.commitId + if (workflow.revision) misc_fields['revision'] = workflow.revision + misc_fields['nxf_version'] = workflow.nextflow.version + misc_fields['nxf_build'] = workflow.nextflow.build + misc_fields['nxf_timestamp'] = workflow.nextflow.timestamp + + def msg_fields = [:] + msg_fields['version'] = getWorkflowVersion() + msg_fields['runName'] = workflow.runName + msg_fields['success'] = workflow.success + msg_fields['dateComplete'] = workflow.complete + msg_fields['duration'] = workflow.duration + msg_fields['exitStatus'] = workflow.exitStatus + msg_fields['errorMessage'] = (workflow.errorMessage ?: 'None') + msg_fields['errorReport'] = (workflow.errorReport ?: 'None') + msg_fields['commandLine'] = workflow.commandLine.replaceFirst(/ +--hook_url +[^ ]+/, "") + msg_fields['projectDir'] = workflow.projectDir + msg_fields['summary'] = summary << misc_fields + + // Render the JSON template + def engine = new groovy.text.GStringTemplateEngine() + // Different JSON depending on the service provider + // Defaults to "Adaptive Cards" (https://adaptivecards.io), except Slack which has its own format + def json_path = hook_url.contains("hooks.slack.com") ? "slackreport.json" : "adaptivecard.json" + def hf = new File("${workflow.projectDir}/assets/${json_path}") + def json_template = engine.createTemplate(hf).make(msg_fields) + def json_message = json_template.toString() + + // POST + def post = new URL(hook_url).openConnection(); + post.setRequestMethod("POST") + post.setDoOutput(true) + post.setRequestProperty("Content-Type", "application/json") + post.getOutputStream().write(json_message.getBytes("UTF-8")); + def postRC = post.getResponseCode(); + if (! postRC.equals(200)) { + log.warn(post.getErrorStream().getText()); + } +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/meta.yml b/subworkflows/nf-core/utils_nfcore_pipeline/meta.yml new file mode 100644 index 00000000..d08d2434 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/meta.yml @@ -0,0 +1,24 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "UTILS_NFCORE_PIPELINE" +description: Subworkflow with utility functions specific to the nf-core pipeline template +keywords: + - utility + - pipeline + - initialise + - version +components: [] +input: + - nextflow_cli_args: + type: list + description: | + Nextflow CLI positional arguments +output: + - success: + type: boolean + description: | + Dummy output to indicate success +authors: + - "@adamrtalbot" +maintainers: + - "@adamrtalbot" + - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test new file mode 100644 index 00000000..1dc317f8 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test @@ -0,0 +1,134 @@ + +nextflow_function { + + name "Test Functions" + script "../main.nf" + config "subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config" + tag "subworkflows" + tag "subworkflows_nfcore" + tag "utils_nfcore_pipeline" + tag "subworkflows/utils_nfcore_pipeline" + + test("Test Function checkConfigProvided") { + + function "checkConfigProvided" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function checkProfileProvided") { + + function "checkProfileProvided" + + when { + function { + """ + input[0] = [] + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function workflowCitation") { + + function "workflowCitation" + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function nfCoreLogo") { + + function "nfCoreLogo" + + when { + function { + """ + input[0] = false + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function dashedLine") { + + function "dashedLine" + + when { + function { + """ + input[0] = false + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function without logColours") { + + function "logColours" + + when { + function { + """ + input[0] = true + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } + + test("Test Function with logColours") { + function "logColours" + + when { + function { + """ + input[0] = false + """ + } + } + + then { + assertAll( + { assert function.success }, + { assert snapshot(function.result).match() } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap new file mode 100644 index 00000000..10f948e6 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap @@ -0,0 +1,138 @@ +{ + "Test Function checkProfileProvided": { + "content": null, + "timestamp": "2024-02-09T15:43:55.145717" + }, + "Test Function checkConfigProvided": { + "content": [ + true + ], + "timestamp": "2024-01-19T11:34:13.548431224" + }, + "Test Function nfCoreLogo": { + "content": [ + "\n\n-\u001b[2m----------------------------------------------------\u001b[0m-\n \u001b[0;32m,--.\u001b[0;30m/\u001b[0;32m,-.\u001b[0m\n\u001b[0;34m ___ __ __ __ ___ \u001b[0;32m/,-._.--~'\u001b[0m\n\u001b[0;34m |\\ | |__ __ / ` / \\ |__) |__ \u001b[0;33m} {\u001b[0m\n\u001b[0;34m | \\| | \\__, \\__/ | \\ |___ \u001b[0;32m\\`-._,-`-,\u001b[0m\n \u001b[0;32m`._,._,'\u001b[0m\n\u001b[0;35m nextflow_workflow v9.9.9\u001b[0m\n-\u001b[2m----------------------------------------------------\u001b[0m-\n" + ], + "timestamp": "2024-01-19T11:34:38.840454873" + }, + "Test Function workflowCitation": { + "content": [ + "If you use nextflow_workflow for your analysis please cite:\n\n* The pipeline\n https://doi.org/10.5281/zenodo.5070524\n\n* The nf-core framework\n https://doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https://github.com/nextflow_workflow/blob/master/CITATIONS.md" + ], + "timestamp": "2024-01-19T11:34:22.24352016" + }, + "Test Function without logColours": { + "content": [ + { + "reset": "", + "bold": "", + "dim": "", + "underlined": "", + "blink": "", + "reverse": "", + "hidden": "", + "black": "", + "red": "", + "green": "", + "yellow": "", + "blue": "", + "purple": "", + "cyan": "", + "white": "", + "bblack": "", + "bred": "", + "bgreen": "", + "byellow": "", + "bblue": "", + "bpurple": "", + "bcyan": "", + "bwhite": "", + "ublack": "", + "ured": "", + "ugreen": "", + "uyellow": "", + "ublue": "", + "upurple": "", + "ucyan": "", + "uwhite": "", + "iblack": "", + "ired": "", + "igreen": "", + "iyellow": "", + "iblue": "", + "ipurple": "", + "icyan": "", + "iwhite": "", + "biblack": "", + "bired": "", + "bigreen": "", + "biyellow": "", + "biblue": "", + "bipurple": "", + "bicyan": "", + "biwhite": "" + } + ], + "timestamp": "2024-01-19T11:35:04.418416984" + }, + "Test Function dashedLine": { + "content": [ + "-\u001b[2m----------------------------------------------------\u001b[0m-" + ], + "timestamp": "2024-01-19T11:34:55.420000755" + }, + "Test Function with logColours": { + "content": [ + { + "reset": "\u001b[0m", + "bold": "\u001b[1m", + "dim": "\u001b[2m", + "underlined": "\u001b[4m", + "blink": "\u001b[5m", + "reverse": "\u001b[7m", + "hidden": "\u001b[8m", + "black": "\u001b[0;30m", + "red": "\u001b[0;31m", + "green": "\u001b[0;32m", + "yellow": "\u001b[0;33m", + "blue": "\u001b[0;34m", + "purple": "\u001b[0;35m", + "cyan": "\u001b[0;36m", + "white": "\u001b[0;37m", + "bblack": "\u001b[1;30m", + "bred": "\u001b[1;31m", + "bgreen": "\u001b[1;32m", + "byellow": "\u001b[1;33m", + "bblue": "\u001b[1;34m", + "bpurple": "\u001b[1;35m", + "bcyan": "\u001b[1;36m", + "bwhite": "\u001b[1;37m", + "ublack": "\u001b[4;30m", + "ured": "\u001b[4;31m", + "ugreen": "\u001b[4;32m", + "uyellow": "\u001b[4;33m", + "ublue": "\u001b[4;34m", + "upurple": "\u001b[4;35m", + "ucyan": "\u001b[4;36m", + "uwhite": "\u001b[4;37m", + "iblack": "\u001b[0;90m", + "ired": "\u001b[0;91m", + "igreen": "\u001b[0;92m", + "iyellow": "\u001b[0;93m", + "iblue": "\u001b[0;94m", + "ipurple": "\u001b[0;95m", + "icyan": "\u001b[0;96m", + "iwhite": "\u001b[0;97m", + "biblack": "\u001b[1;90m", + "bired": "\u001b[1;91m", + "bigreen": "\u001b[1;92m", + "biyellow": "\u001b[1;93m", + "biblue": "\u001b[1;94m", + "bipurple": "\u001b[1;95m", + "bicyan": "\u001b[1;96m", + "biwhite": "\u001b[1;97m" + } + ], + "timestamp": "2024-01-19T11:35:13.436366565" + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test new file mode 100644 index 00000000..8940d32d --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test @@ -0,0 +1,29 @@ +nextflow_workflow { + + name "Test Workflow UTILS_NFCORE_PIPELINE" + script "../main.nf" + config "subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config" + workflow "UTILS_NFCORE_PIPELINE" + tag "subworkflows" + tag "subworkflows_nfcore" + tag "utils_nfcore_pipeline" + tag "subworkflows/utils_nfcore_pipeline" + + test("Should run without failures") { + + when { + workflow { + """ + input[0] = [] + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert snapshot(workflow.out).match() } + ) + } + } +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap new file mode 100644 index 00000000..d07ce54c --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap @@ -0,0 +1,15 @@ +{ + "Should run without failures": { + "content": [ + { + "0": [ + true + ], + "valid_config": [ + true + ] + } + ], + "timestamp": "2024-01-19T11:35:22.538940073" + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config new file mode 100644 index 00000000..d0a926bf --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/nextflow.config @@ -0,0 +1,9 @@ +manifest { + name = 'nextflow_workflow' + author = """nf-core""" + homePage = 'https://127.0.0.1' + description = """Dummy pipeline""" + nextflowVersion = '!>=23.04.0' + version = '9.9.9' + doi = 'https://doi.org/10.5281/zenodo.5070524' +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml b/subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml new file mode 100644 index 00000000..ac8523c9 --- /dev/null +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/tags.yml @@ -0,0 +1,2 @@ +subworkflows/utils_nfcore_pipeline: + - subworkflows/nf-core/utils_nfcore_pipeline/** diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf b/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf new file mode 100644 index 00000000..2585b65d --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/main.nf @@ -0,0 +1,62 @@ +// +// Subworkflow that uses the nf-validation plugin to render help text and parameter summary +// + +/* +======================================================================================== + IMPORT NF-VALIDATION PLUGIN +======================================================================================== +*/ + +include { paramsHelp } from 'plugin/nf-validation' +include { paramsSummaryLog } from 'plugin/nf-validation' +include { validateParameters } from 'plugin/nf-validation' + +/* +======================================================================================== + SUBWORKFLOW DEFINITION +======================================================================================== +*/ + +workflow UTILS_NFVALIDATION_PLUGIN { + + take: + print_help // boolean: print help + workflow_command // string: default commmand used to run pipeline + pre_help_text // string: string to be printed before help text and summary log + post_help_text // string: string to be printed after help text and summary log + validate_params // boolean: validate parameters + schema_filename // path: JSON schema file, null to use default value + + main: + + log.debug "Using schema file: ${schema_filename}" + + // Default values for strings + pre_help_text = pre_help_text ?: '' + post_help_text = post_help_text ?: '' + workflow_command = workflow_command ?: '' + + // + // Print help message if needed + // + if (print_help) { + log.info pre_help_text + paramsHelp(workflow_command, parameters_schema: schema_filename) + post_help_text + System.exit(0) + } + + // + // Print parameter summary to stdout + // + log.info pre_help_text + paramsSummaryLog(workflow, parameters_schema: schema_filename) + post_help_text + + // + // Validate parameters relative to the parameter JSON schema + // + if (validate_params){ + validateParameters(parameters_schema: schema_filename) + } + + emit: + dummy_emit = true +} diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml b/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml new file mode 100644 index 00000000..3d4a6b04 --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/meta.yml @@ -0,0 +1,44 @@ +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/subworkflows/yaml-schema.json +name: "UTILS_NFVALIDATION_PLUGIN" +description: Use nf-validation to initiate and validate a pipeline +keywords: + - utility + - pipeline + - initialise + - validation +components: [] +input: + - print_help: + type: boolean + description: | + Print help message and exit + - workflow_command: + type: string + description: | + The command to run the workflow e.g. "nextflow run main.nf" + - pre_help_text: + type: string + description: | + Text to print before the help message + - post_help_text: + type: string + description: | + Text to print after the help message + - validate_params: + type: boolean + description: | + Validate the parameters and error if invalid. + - schema_filename: + type: string + description: | + The filename of the schema to validate against. +output: + - dummy_emit: + type: boolean + description: | + Dummy emit to make nf-core subworkflows lint happy +authors: + - "@adamrtalbot" +maintainers: + - "@adamrtalbot" + - "@maxulysse" diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test new file mode 100644 index 00000000..517ee54e --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test @@ -0,0 +1,200 @@ +nextflow_workflow { + + name "Test Workflow UTILS_NFVALIDATION_PLUGIN" + script "../main.nf" + workflow "UTILS_NFVALIDATION_PLUGIN" + tag "subworkflows" + tag "subworkflows_nfcore" + tag "plugin/nf-validation" + tag "'plugin/nf-validation'" + tag "utils_nfvalidation_plugin" + tag "subworkflows/utils_nfvalidation_plugin" + + test("Should run nothing") { + + when { + + params { + monochrome_logs = true + test_data = '' + } + + workflow { + """ + help = false + workflow_command = null + pre_help_text = null + post_help_text = null + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success } + ) + } + } + + test("Should run help") { + + + when { + + params { + monochrome_logs = true + test_data = '' + } + workflow { + """ + help = true + workflow_command = null + pre_help_text = null + post_help_text = null + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.exitStatus == 0 }, + { assert workflow.stdout.any { it.contains('Input/output options') } }, + { assert workflow.stdout.any { it.contains('--outdir') } } + ) + } + } + + test("Should run help with command") { + + when { + + params { + monochrome_logs = true + test_data = '' + } + workflow { + """ + help = true + workflow_command = "nextflow run noorg/doesntexist" + pre_help_text = null + post_help_text = null + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.exitStatus == 0 }, + { assert workflow.stdout.any { it.contains('nextflow run noorg/doesntexist') } }, + { assert workflow.stdout.any { it.contains('Input/output options') } }, + { assert workflow.stdout.any { it.contains('--outdir') } } + ) + } + } + + test("Should run help with extra text") { + + + when { + + params { + monochrome_logs = true + test_data = '' + } + workflow { + """ + help = true + workflow_command = "nextflow run noorg/doesntexist" + pre_help_text = "pre-help-text" + post_help_text = "post-help-text" + validate_params = false + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.success }, + { assert workflow.exitStatus == 0 }, + { assert workflow.stdout.any { it.contains('pre-help-text') } }, + { assert workflow.stdout.any { it.contains('nextflow run noorg/doesntexist') } }, + { assert workflow.stdout.any { it.contains('Input/output options') } }, + { assert workflow.stdout.any { it.contains('--outdir') } }, + { assert workflow.stdout.any { it.contains('post-help-text') } } + ) + } + } + + test("Should validate params") { + + when { + + params { + monochrome_logs = true + test_data = '' + outdir = 1 + } + workflow { + """ + help = false + workflow_command = null + pre_help_text = null + post_help_text = null + validate_params = true + schema_filename = "$moduleTestDir/nextflow_schema.json" + + input[0] = help + input[1] = workflow_command + input[2] = pre_help_text + input[3] = post_help_text + input[4] = validate_params + input[5] = schema_filename + """ + } + } + + then { + assertAll( + { assert workflow.failed }, + { assert workflow.stdout.any { it.contains('ERROR ~ ERROR: Validation of pipeline parameters failed!') } } + ) + } + } +} \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json new file mode 100644 index 00000000..7626c1c9 --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/nextflow_schema.json @@ -0,0 +1,96 @@ +{ + "$schema": "http://json-schema.org/draft-07/schema", + "$id": "https://raw.githubusercontent.com/./master/nextflow_schema.json", + "title": ". pipeline parameters", + "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": ["outdir"], + "properties": { + "validate_params": { + "type": "boolean", + "description": "Validate parameters?", + "default": true, + "hidden": true + }, + "outdir": { + "type": "string", + "format": "directory-path", + "description": "The output directory where the results will be saved. You have to use absolute paths to storage on Cloud infrastructure.", + "fa_icon": "fas fa-folder-open" + }, + "test_data_base": { + "type": "string", + "default": "https://raw.githubusercontent.com/nf-core/test-datasets/modules", + "description": "Base for test data directory", + "hidden": true + }, + "test_data": { + "type": "string", + "description": "Fake test data param", + "hidden": true + } + } + }, + "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.", + "fa_icon": "fas fa-question-circle", + "hidden": true + }, + "version": { + "type": "boolean", + "description": "Display version and exit.", + "fa_icon": "fas fa-question-circle", + "hidden": true + }, + "logo": { + "type": "boolean", + "default": true, + "description": "Display nf-core logo in console output.", + "fa_icon": "fas fa-image", + "hidden": true + }, + "singularity_pull_docker_container": { + "type": "boolean", + "description": "Pull Singularity container from Docker?", + "hidden": true + }, + "publish_dir_mode": { + "type": "string", + "default": "copy", + "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"], + "hidden": true + }, + "monochrome_logs": { + "type": "boolean", + "description": "Use monochrome_logs", + "hidden": true + } + } + } + }, + "allOf": [ + { + "$ref": "#/definitions/input_output_options" + }, + { + "$ref": "#/definitions/generic_options" + } + ] +} diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml new file mode 100644 index 00000000..60b1cfff --- /dev/null +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/tags.yml @@ -0,0 +1,2 @@ +subworkflows/utils_nfvalidation_plugin: + - subworkflows/nf-core/utils_nfvalidation_plugin/** diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index b6b9895b..ee72e855 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -1,54 +1,15 @@ /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - PRINT PARAMS SUMMARY + IMPORT MODULES / SUBWORKFLOWS / FUNCTIONS ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -include { paramsSummaryLog; paramsSummaryMap } from 'plugin/nf-validation' - -def logo = NfcoreTemplate.logo(workflow, params.monochrome_logs) -def citation = '\n' + WorkflowMain.citation(workflow) + '\n' -def summary_params = paramsSummaryMap(workflow) - -// Print parameter summary log to screen -log.info logo + paramsSummaryLog(workflow) + citation - -WorkflowMhcquant.initialise(params, log) - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - CONFIG FILES -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) -ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath( params.multiqc_config, checkIfExists: true ) : Channel.empty() -ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath( params.multiqc_logo, checkIfExists: true ) : Channel.empty() -ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - IMPORT LOCAL MODULES/SUBWORKFLOWS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -// -// SUBWORKFLOW: Consisting of a mix of local and nf-core/modules -// -include { INPUT_CHECK } from '../subworkflows/local/input_check' - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - IMPORT NF-CORE MODULES/SUBWORKFLOWS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -// -// MODULE: Installed directly from nf-core/modules -// -include { FASTQC } from '../modules/nf-core/fastqc/main' -include { MULTIQC } from '../modules/nf-core/multiqc/main' -include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoftwareversions/main' +include { FASTQC } from '../modules/nf-core/fastqc/main' +include { MULTIQC } from '../modules/nf-core/multiqc/main' +include { paramsSummaryMap } from 'plugin/nf-validation' +include { paramsSummaryMultiqc } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { softwareVersionsToYAML } from '../subworkflows/nf-core/utils_nfcore_pipeline' +include { methodsDescriptionText } from '../subworkflows/local/utils_nfcore_mhcquant_pipeline' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -56,50 +17,45 @@ include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/custom/dumpsoft ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ */ -// Info required for completion email and summary -def multiqc_report = [] - workflow MHCQUANT { - ch_versions = Channel.empty() + take: + ch_samplesheet // channel: samplesheet read in from --input - // - // SUBWORKFLOW: Read in samplesheet, validate and stage input files - // - INPUT_CHECK ( - file(params.input) - ) - ch_versions = ch_versions.mix(INPUT_CHECK.out.versions) - // TODO: OPTIONAL, you can use nf-validation plugin to create an input channel from the samplesheet with Channel.fromSamplesheet("input") - // See the documentation https://nextflow-io.github.io/nf-validation/samplesheets/fromSamplesheet/ - // ! There is currently no tooling to help you write a sample sheet schema + main: + + ch_versions = Channel.empty() + ch_multiqc_files = Channel.empty() // // MODULE: Run FastQC // FASTQC ( - INPUT_CHECK.out.reads + ch_samplesheet ) + ch_multiqc_files = ch_multiqc_files.mix(FASTQC.out.zip.collect{it[1]}) ch_versions = ch_versions.mix(FASTQC.out.versions.first()) - CUSTOM_DUMPSOFTWAREVERSIONS ( - ch_versions.unique().collectFile(name: 'collated_versions.yml') - ) + // + // Collate and save software versions + // + softwareVersionsToYAML(ch_versions) + .collectFile(storeDir: "${params.outdir}/pipeline_info", name: 'nf_core_pipeline_software_mqc_versions.yml', sort: true, newLine: true) + .set { ch_collated_versions } // // MODULE: MultiQC // - workflow_summary = WorkflowMhcquant.paramsSummaryMultiqc(workflow, summary_params) - ch_workflow_summary = Channel.value(workflow_summary) - - methods_description = WorkflowMhcquant.methodsDescriptionText(workflow, ch_multiqc_custom_methods_description, params) - ch_methods_description = Channel.value(methods_description) - - ch_multiqc_files = Channel.empty() - ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(CUSTOM_DUMPSOFTWAREVERSIONS.out.mqc_yml.collect()) - ch_multiqc_files = ch_multiqc_files.mix(FASTQC.out.zip.collect{it[1]}.ifEmpty([])) + ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) + ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() + ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() + summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") + ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) + ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) + ch_methods_description = Channel.value(methodsDescriptionText(ch_multiqc_custom_methods_description)) + ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) + ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) + ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml', sort: false)) MULTIQC ( ch_multiqc_files.collect(), @@ -107,31 +63,10 @@ workflow MHCQUANT { ch_multiqc_custom_config.toList(), ch_multiqc_logo.toList() ) - multiqc_report = MULTIQC.out.report.toList() -} - -/* -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - COMPLETION EMAIL AND SUMMARY -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -*/ - -workflow.onComplete { - if (params.email || params.email_on_fail) { - NfcoreTemplate.email(workflow, params, summary_params, projectDir, log, multiqc_report) - } - NfcoreTemplate.dump_parameters(workflow, params) - NfcoreTemplate.summary(workflow, params, log) - if (params.hook_url) { - NfcoreTemplate.IM_notification(workflow, params, summary_params, projectDir, log) - } -} -workflow.onError { - if (workflow.errorReport.contains("Process requirement exceeds available memory")) { - println("🛑 Default resources exceed availability 🛑 ") - println("💡 See here on how to configure pipeline: https://nf-co.re/docs/usage/configuration#tuning-workflow-resources 💡") - } + emit: + multiqc_report = MULTIQC.out.report.toList() // channel: /path/to/multiqc_report.html + versions = ch_versions // channel: [ path(versions.yml) ] } /* From 7138ff9916bf0429c2e31943b7eefb7dddab27ec Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 23 Feb 2024 16:35:34 +0100 Subject: [PATCH 059/117] replace local with nf-core modules and adjust downstream channel handling --- conf/base.config | 6 +- conf/modules.config | 3 +- modules.json | 34 +++------- modules/local/openms_idscoreswitcher.nf | 36 ---------- .../local/openms_mapaligneridentification.nf | 2 +- modules/local/openms_maprttransformer.nf | 2 +- subworkflows/local/input_check.nf | 19 ++++-- subworkflows/local/map_alignment.nf | 43 ++++++------ subworkflows/local/process_feature.nf | 2 +- subworkflows/local/quant.nf | 25 ++++--- workflows/mhcquant.nf | 67 +++++++++---------- 11 files changed, 100 insertions(+), 139 deletions(-) delete mode 100644 modules/local/openms_idscoreswitcher.nf diff --git a/conf/base.config b/conf/base.config index 4bdccc70..50cc36c6 100644 --- a/conf/base.config +++ b/conf/base.config @@ -57,8 +57,8 @@ process { cache = false } withName:TDF2MZML { - cpus = { check_max( 1 * task.attempt, 'cpus' ) } - memory = { check_max( 10.GB * task.attempt, 'memory' ) } - time = { check_max( 16.h * task.attempt, 'time' ) } + cpus = { check_max( 1 * task.attempt, 'cpus' ) } + memory = { check_max( 10.GB * task.attempt, 'memory' ) } + time = { check_max( 16.h * task.attempt, 'time' ) } } } diff --git a/conf/modules.config b/conf/modules.config index 26e971d3..c7b659d1 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -73,7 +73,7 @@ process { } withName: 'OPENMS_IDFILTER_QUANT' { - ext.prefix = {"${meta.id}_fdr_filtered"} + ext.prefix = {"${meta.spectra}_fdr_filtered"} ext.args = "-best:spectrum_per_peptide 'sequence+charge+modification'" publishDir = [ enabled: false @@ -229,6 +229,7 @@ process { } withName: 'OPENMS_MAPRTTRANSFORMERMZML|OPENMS_MAPRTTRANSFORMERIDXML' { + ext.prefix = {"${meta.spectra}_aligned"} publishDir = [ enabled: false ] diff --git a/modules.json b/modules.json index 7f31aeb7..a40b93c5 100644 --- a/modules.json +++ b/modules.json @@ -8,61 +8,45 @@ "custom/dumpsoftwareversions": { "branch": "master", "git_sha": "bba7e362e4afead70653f84d8700588ea28d0f9e", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "multiqc": { "branch": "master", "git_sha": "4ab13872435962dadc239979554d13709e20bf29", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "openms/decoydatabase": { "branch": "master", "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "openms/idfilter": { "branch": "master", "git_sha": "f1a1aa1931d1774a0735e34669d3b455c31f6a0b", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "openms/idmerger": { "branch": "master", "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "openms/idripper": { "branch": "master", "git_sha": "82ae8a2a96e84fffb89b57f1ae8bf35ff4ae5f57", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "openms/idscoreswitcher": { "branch": "master", "git_sha": "733023d250311ee76c46d6863a4e056f9855eb5d", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] }, "openms/peakpickerhires": { "branch": "master", "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", - "installed_by": [ - "modules" - ] + "installed_by": ["modules"] } } } } } -} \ No newline at end of file +} diff --git a/modules/local/openms_idscoreswitcher.nf b/modules/local/openms_idscoreswitcher.nf deleted file mode 100644 index a7838cc7..00000000 --- a/modules/local/openms_idscoreswitcher.nf +++ /dev/null @@ -1,36 +0,0 @@ -process OPENMS_IDSCORESWITCHER { - tag "$meta.id" - label 'process_single' - - conda "bioconda::openms=3.1.0" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" - - input: - tuple val(meta), path(idxml), path(whitelist) - - output: - tuple val(meta), path("*.idXML"), path(whitelist), emit: switched_idxml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - // TODO: fix naming to be more generic - def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_switched" - def args = task.ext.args ?: '' - - """ - IDScoreSwitcher -in $idxml \\ - -out ${prefix}.idXML \\ - -threads $task.cpus \\ - $args - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') - END_VERSIONS - """ -} diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index 6925578a..bca9c37c 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -18,7 +18,7 @@ process OPENMS_MAPALIGNERIDENTIFICATION { task.ext.when == null || task.ext.when script: - def out_names = idxmls.collect { it.baseName+'.trafoXML' }.join(' ') + def out_names = idxmls.collect { it.baseName.replace('_fdr_filtered','')+'.trafoXML' }.join(' ') def args = task.ext.args ?: '' """ diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index dde7ef1d..260caf65 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -18,7 +18,7 @@ process OPENMS_MAPRTTRANSFORMER { task.ext.when == null || task.ext.when script: - def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_aligned" + def prefix = task.ext.prefix ?: "${meta.id}" def fileExt = alignment_file.collect { it.name.tokenize("\\.")[1] }.join(' ') """ diff --git a/subworkflows/local/input_check.nf b/subworkflows/local/input_check.nf index 16421f42..835d7ae0 100644 --- a/subworkflows/local/input_check.nf +++ b/subworkflows/local/input_check.nf @@ -9,11 +9,19 @@ workflow INPUT_CHECK { samplesheet // file: /path/to/samplesheet.csv main: - SAMPLESHEET_CHECK ( samplesheet ) + // Process the samplesheet and get the initial channels + def initial_channels = SAMPLESHEET_CHECK ( samplesheet ) .csv - .splitCsv ( header:true, sep:'\t' ) - .map { create_ms_channel(it) } - .set { ms_runs } + .splitCsv(header:true, sep:'\t') + .map { row -> [row.Sample + '_' + row.Condition, row] } + + // Group by sample_condition and count + def count_channels = initial_channels + .groupTuple() + .map { key, rows -> [rows, rows.size()] } + .flatMap { rows, count -> rows.collect { [it, count] } } + + ms_runs = count_channels.map { row, group_count -> create_ms_channel(row, group_count) } emit: ms_runs // channel: [ val(meta), [ runs ] ] @@ -21,13 +29,14 @@ workflow INPUT_CHECK { } // Function to get list of [ meta, filenames ] -def create_ms_channel(LinkedHashMap row) { +def create_ms_channel(LinkedHashMap row, int group_count) { def meta = [:] meta.id = row.ID meta.sample = row.Sample meta.condition = row.Condition meta.ext = row.Extension + meta.group_count = group_count // add path(s) of the data file(s) to the meta map def ms_file = file(row.ReplicateFileName) diff --git a/subworkflows/local/map_alignment.nf b/subworkflows/local/map_alignment.nf index 7448ec86..249d99d7 100644 --- a/subworkflows/local/map_alignment.nf +++ b/subworkflows/local/map_alignment.nf @@ -9,40 +9,43 @@ include { workflow MAP_ALIGNMENT { take: - runs_to_be_aligned - mzml + ch_runs_to_be_aligned + ch_mzml merge_meta_map main: ch_versions = Channel.empty() // Compute group-wise alignment rt transformation - OPENMS_MAPALIGNERIDENTIFICATION( runs_to_be_aligned ) + OPENMS_MAPALIGNERIDENTIFICATION( ch_runs_to_be_aligned ) ch_versions = ch_versions.mix(OPENMS_MAPALIGNERIDENTIFICATION.out.versions) // Join run specific trafoXMLs with meta information merge_meta_map - .join( OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml ) - .map { groupMeta, meta, trafoxml -> [meta, trafoxml] } - .transpose() - .set { joined_trafos } - - // Intermediate step to join RT transformation files with mzml channels -> [meta, idxml, mzml] - joined_trafos_mzmls = mzml.join(joined_trafos) - - // Intermediate step to join RT transformation files with idxml channels -> [meta, idxml, trafoxml] - runs_to_be_aligned - .join( merge_meta_map ) - .map { group_meta, idxml, meta -> [meta, idxml] } - .transpose() - .join( joined_trafos ) - .set { joined_trafos_ids } + .flatMap { group_meta, metas -> metas } + .map { meta -> [[spectra:meta.spectra], meta]} + .join( OPENMS_MAPALIGNERIDENTIFICATION.out.trafoxml + .flatMap { group_meta, trafoxmls -> trafoxmls.collect { trafoxml -> [[spectra: trafoxml.baseName], trafoxml] } }) + .map { spectra, meta, trafoxml -> [meta, trafoxml] } + .set { ch_trafos } // Align mzML files using trafoXMLs - OPENMS_MAPRTTRANSFORMERMZML(joined_trafos_mzmls) + ch_trafos_mzmls = ch_mzml.join(ch_trafos) + ch_trafos_mzmls.view() + OPENMS_MAPRTTRANSFORMERMZML(ch_trafos_mzmls) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out.versions) + // Align idXMLfiles using trafoXMLs - OPENMS_MAPRTTRANSFORMERIDXML(joined_trafos_ids) + ch_runs_to_be_aligned + .flatMap { group_meta, idxmls -> idxmls.collect { idxml -> [[spectra: idxml.baseName.replace("_fdr_filtered","")], idxml] } } + .join( merge_meta_map + .flatMap { group_meta, metas -> metas } + .map { meta -> [[spectra:meta.spectra], meta]} ) + .map { group_meta, idxml, meta -> [meta, idxml] } + .join( ch_trafos ) + .set { ch_trafos_idxml } + + OPENMS_MAPRTTRANSFORMERIDXML(ch_trafos_idxml) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERIDXML.out.versions) emit: diff --git a/subworkflows/local/process_feature.nf b/subworkflows/local/process_feature.nf index 90b03ebc..0e55e618 100644 --- a/subworkflows/local/process_feature.nf +++ b/subworkflows/local/process_feature.nf @@ -15,7 +15,7 @@ workflow PROCESS_FEATURE { // Quantify identifications using targeted feature extraction OPENMS_FEATUREFINDERIDENTIFICATION(ch_runs_to_be_quantified).featurexml - .map { meta, featurexml -> [[id: meta.sample + '_' + meta.condition], featurexml] } + .map { meta, featurexml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), featurexml] } .groupTuple() .set { ch_features_grouped } ch_versions = ch_versions.mix(OPENMS_FEATUREFINDERIDENTIFICATION.out.versions) diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index a256c001..f72a98a5 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -25,20 +25,20 @@ workflow QUANT { main: ch_versions = Channel.empty() - // Rip post-percolator idXML files and manipulate such that we end up with [meta_run1, idxml_run1] [meta_run2, idxml_run2] ... + // Split post-percolator idXML files and manipulate such that we end up with [meta_run1, idxml_run1] [meta_run2, idxml_run2] ... // We need to make sure that the order of the runs is the same as in the mzml files since IDRipper always sorts the runs // (and nextflow does not guarantee the order of the maps in merged_meta_map) OPENMS_IDRIPPER( merged_pout ).idxmls - .flatMap { merged_meta, idxmls -> idxmls.collect { file -> [[spectra: file.baseName], file] } } + .flatMap { group_meta, idxmls -> idxmls.collect { idxml -> [[spectra: idxml.baseName], idxml] } } // join on file basename to make sure that the order of the runs is the same as in the mzml files // Is there a smoother way to do this? .join( merge_meta_map - .flatMap { merged_meta, metas -> metas } + .flatMap { group_meta, metas -> metas } .map { meta -> [[spectra:meta.spectra], meta]} ) .map { spectra, idxmls, meta -> [meta, idxmls] } .set { ch_ripped_idxml } - ch_versions = ch_versions.mix(OPENMS_IDRIPPER.out.versions) + // Switch to xcorr for filtering since q-values are set to 1 with peptide-level-fdr if (params.fdr_level == 'peptide_level_fdrs'){ ch_runs_score_switched = OPENMS_IDSCORESWITCHER( ch_ripped_idxml ).idxml @@ -46,15 +46,18 @@ workflow QUANT { } else { ch_runs_score_switched = ch_ripped_idxml } + + // Manipulate such that [meta_run1, idxml_run1, pout_group1], [meta_run2, idxml_run2, pout_group1] ... ch_runs_score_switched - .map { meta, idxml -> [[id: meta.sample + '_' + meta.condition], meta, idxml] } + // Nextflow can only combine/join on the exact groupKey object, merge_id is not sufficient + .map { meta, idxml -> [groupKey([id: meta.sample + '_' + meta.condition], meta.group_count) , meta, idxml] } .combine(filter_q_value, by:0) - .map { merge_id, meta, idxml, q_value -> [meta, idxml, q_value] } + .map { group_meta, meta, idxml, q_value -> [meta, idxml, q_value] } .set { ch_runs_to_filter} // Filter runs based on fdr filtered coprocessed percolator output. OPENMS_IDFILTER_QUANT( ch_runs_to_filter ).filtered - .map { meta, idxml -> [[id:meta.sample + '_' + meta.condition], idxml] } + .map { meta, idxml -> [ groupKey([id:meta.sample + '_' + meta.condition], meta.group_count), idxml] } .groupTuple() .set { ch_runs_to_be_aligned } ch_versions = ch_versions.mix(OPENMS_IDFILTER_QUANT.out.versions) @@ -69,16 +72,16 @@ workflow QUANT { // We need to merge groupwise the aligned idxml files together to use them as id_ext in featurefinder OPENMS_IDMERGER_QUANT( MAP_ALIGNMENT.out.aligned_idxml - .map { meta, aligned_idxml -> [[id: meta.sample + '_' + meta.condition], aligned_idxml] } + .map { meta, aligned_idxml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), aligned_idxml] } .groupTuple()) ch_versions = ch_versions.mix(OPENMS_IDMERGER_QUANT.out.versions) // Manipulate channels such that we end up with : [meta, mzml, run_idxml, merged_runs_idxml] MAP_ALIGNMENT.out.aligned_mzml .join( MAP_ALIGNMENT.out.aligned_idxml ) - .map { meta, mzml, idxml -> [[id: meta.sample + '_' + meta.condition], meta, [id:meta.id, file:mzml], [id:meta.id, file:idxml]] } - .groupTuple( sort: sortById ) - .map { group_meta, meta, mzml, idxml -> [group_meta, meta, mzml.file, idxml.file] } + .map { meta, mzml, idxml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), meta, mzml, idxml] } + .groupTuple() + .map { group_meta, meta, mzml, idxml -> [group_meta, meta, mzml, idxml] } .join( OPENMS_IDMERGER_QUANT.out.idxml ) .map { group_meta, meta, mzml, idxml, merged_idxml -> [meta, mzml, idxml, merged_idxml] } .transpose() diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 70f7f168..7b21649d 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -115,8 +115,6 @@ include { CUSTOM_DUMPSOFTWAREVERSIONS } from '../modules/nf-core/ // Info required for completion email and summary def multiqc_report = [] -// Sort closure for merging and splitting files -def sortById = { a, b -> a.id <=> b.id } //////////////////////////////////////////////////// @@ -141,11 +139,11 @@ workflow MHCQUANT { .branch { meta, filename -> raw : meta.ext == 'raw' - return [ meta.subMap('id', 'sample', 'condition', 'spectra'), filename ] + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] mzml : meta.ext == 'mzml' - return [ meta.subMap('id', 'sample', 'condition', 'spectra'), filename ] + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] tdf : meta.ext == 'd' - return [ meta.subMap('id', 'sample', 'condition', 'spectra'), filename ] + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] other : true } .set { branched_ms_files } @@ -225,14 +223,14 @@ workflow MHCQUANT { // Save indexed runs for later use to keep meta-run information. Sort based on file id OPENMS_PEPTIDEINDEXER.out.idxml - .map { meta, idxml -> [[id: meta.sample + '_' + meta.condition], meta] } - .groupTuple( sort: sortById ) - .set { merge_meta_map } + .map { meta, idxml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), meta] } + .groupTuple() + .set { merge_meta_map } OPENMS_PEPTIDEINDEXER.out.idxml - .map { meta, idxml -> [[id: meta.sample + '_' + meta.condition], idxml] } - .groupTuple() - .set { ch_runs_to_merge } + .map { meta, idxml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), idxml] } + .groupTuple() + .set { ch_runs_to_merge } // Merge aligned idXMLfiles OPENMS_IDMERGER(ch_runs_to_merge) @@ -240,7 +238,7 @@ workflow MHCQUANT { // Run MS2Rescore ch_clean_mzml_file - .map { meta, mzml -> [[id: meta.sample + '_' + meta.condition], mzml] } + .map { meta, mzml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), mzml] } .groupTuple() .join(OPENMS_IDMERGER.out.idxml) .map { meta, mzml, idxml -> [meta, idxml, mzml, []] } @@ -251,8 +249,7 @@ workflow MHCQUANT { if (params.rescoring_engine == 'percolator') { // Extract PSM features for Percolator - OPENMS_PSMFEATUREEXTRACTOR(MS2RESCORE.out.idxml - .join(MS2RESCORE.out.feature_names)) + OPENMS_PSMFEATUREEXTRACTOR(MS2RESCORE.out.idxml.join(MS2RESCORE.out.feature_names)) ch_versions = ch_versions.mix(OPENMS_PSMFEATUREEXTRACTOR.out.versions) // Run Percolator @@ -261,14 +258,14 @@ workflow MHCQUANT { ch_rescored_runs = OPENMS_PERCOLATORADAPTER.out.idxml } else { log.warn "The rescoring engine is set to mokapot. This rescoring engine currently only supports psm-level-fdr via ms2rescore." - // TODO: remove whitelist argument from idscoreswitcher - OPENMS_IDSCORESWITCHER(MS2RESCORE.out.idxml - .map { meta, idxml -> [meta, idxml, []] }) - ch_rescored_runs = OPENMS_IDSCORESWITCHER.out.switched_idxml.map { tuple -> tuple.findAll { it != [] }} + // Switch comet e-value to mokapot q-value + OPENMS_IDSCORESWITCHER(MS2RESCORE.out.idxml) + ch_versions = ch_versions.mix(OPENMS_IDSCORESWITCHER.out.versions) + ch_rescored_runs = OPENMS_IDSCORESWITCHER.out.idxml } // Filter by percolator q-value - OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.flatMap { it -> [tuple(it[0], it[1], [])] }) + OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.map {group_meta, idxml -> [group_meta, idxml, []]}) ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions) // @@ -283,21 +280,33 @@ workflow MHCQUANT { ) ch_versions = ch_versions.mix(REFINE_FDR.out.versions) // Define the outcome of the paramer to a fixed variable - filter_q_value = REFINE_FDR.out.filter_refined_q_value + ch_filter_q_value = REFINE_FDR.out.filter_refined_q_value } 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.filtered + ch_filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.filtered } // // SUBWORKFLOW: QUANT // if (!params.skip_quantification) { - QUANT(merge_meta_map, ch_rescored_runs, filter_q_value, ch_clean_mzml_file) + QUANT(merge_meta_map, ch_rescored_runs, ch_filter_q_value, ch_clean_mzml_file) ch_versions = ch_versions.mix(QUANT.out.versions) ch_output = QUANT.out.consensusxml } else { - ch_output = filter_q_value + ch_output = ch_filter_q_value + } + + if (params.annotate_ions) { + // Join the ch_filtered_idxml and the ch_mzml_file + ch_clean_mzml_file.map { meta, mzml -> [ groupKey([id: meta.sample + '_' + meta.condition], meta.group_count), mzml] } + .groupTuple() + .join(ch_filter_q_value) + .set{ ch_ion_annotator_input } + + // Annotate spectra with ion fragmentation information + PYOPENMS_IONANNOTATOR( ch_ion_annotator_input ) + ch_versions = ch_versions.mix(PYOPENMS_IONANNOTATOR.out.versions) } // Prepare for check if file is empty @@ -344,18 +353,6 @@ workflow MHCQUANT { // ch_predicted_possible_neoepitopes_II = Channel.empty() //} - if (params.annotate_ions) { - // Join the ch_filtered_idxml and the ch_mzml_file - ch_clean_mzml_file.map { meta, mzml -> [[id: meta.sample + '_' + meta.condition], mzml] } - .groupTuple() - .join(filter_q_value) - .set{ ch_ion_annotator_input } - - // Annotate spectra with ion fragmentation information - PYOPENMS_IONANNOTATOR( ch_ion_annotator_input ) - ch_versions = ch_versions.mix(PYOPENMS_IONANNOTATOR.out.versions) - } - // // MODULE: Pipeline reporting // From 49a5bb691c1a52a00b4b4f8da486cbf713a0940d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 23 Feb 2024 16:52:17 +0100 Subject: [PATCH 060/117] switch thermorawfileparser from local to nf-core module --- conf/modules.config | 2 + modules.json | 5 ++ .../thermorawfileparser/environment.yml | 7 ++ modules/nf-core/thermorawfileparser/main.nf | 60 ++++++++++++++++ modules/nf-core/thermorawfileparser/meta.yml | 48 +++++++++++++ .../thermorawfileparser/tests/main.nf.test | 59 ++++++++++++++++ .../tests/main.nf.test.snap | 68 +++++++++++++++++++ .../thermorawfileparser/tests/tags.yml | 2 + workflows/mhcquant.nf | 36 +++++----- 9 files changed, 269 insertions(+), 18 deletions(-) create mode 100644 modules/nf-core/thermorawfileparser/environment.yml create mode 100644 modules/nf-core/thermorawfileparser/main.nf create mode 100644 modules/nf-core/thermorawfileparser/meta.yml create mode 100644 modules/nf-core/thermorawfileparser/tests/main.nf.test create mode 100644 modules/nf-core/thermorawfileparser/tests/main.nf.test.snap create mode 100644 modules/nf-core/thermorawfileparser/tests/tags.yml diff --git a/conf/modules.config b/conf/modules.config index c7b659d1..0118fe97 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -182,6 +182,8 @@ process { } withName: 'THERMORAWFILEPARSER' { + ext.args = "-f 2" + ext.prefix = {"${raw.baseName}"} publishDir = [ path: {"${params.outdir}"}, mode: params.publish_dir_mode, diff --git a/modules.json b/modules.json index a40b93c5..78c8ee78 100644 --- a/modules.json +++ b/modules.json @@ -44,6 +44,11 @@ "branch": "master", "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", "installed_by": ["modules"] + }, + "thermorawfileparser": { + "branch": "master", + "git_sha": "2d0e53d398315b4e8ed06e81c175dc05d90f33d5", + "installed_by": ["modules"] } } } diff --git a/modules/nf-core/thermorawfileparser/environment.yml b/modules/nf-core/thermorawfileparser/environment.yml new file mode 100644 index 00000000..77323cbb --- /dev/null +++ b/modules/nf-core/thermorawfileparser/environment.yml @@ -0,0 +1,7 @@ +name: "thermorawfileparser" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::thermorawfileparser=1.4.3" diff --git a/modules/nf-core/thermorawfileparser/main.nf b/modules/nf-core/thermorawfileparser/main.nf new file mode 100644 index 00000000..10ae8226 --- /dev/null +++ b/modules/nf-core/thermorawfileparser/main.nf @@ -0,0 +1,60 @@ +process THERMORAWFILEPARSER { + tag "$meta.id" + label 'process_low' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.3--ha8f3691_0' : + 'biocontainers/thermorawfileparser:1.4.3--ha8f3691_0' }" + + input: + tuple val(meta), path(raw) + + output: + tuple val(meta), path("*.{mzML,mzML.gz,mgf,mgf.gz,parquet,parquet.gz}"), emit: spectra + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def suffix = args.contains("--format 0") || args.contains("-f 0") ? "mgf" : + args.contains("--format 1") || args.contains("-f 1") ? "mzML" : + args.contains("--format 2") || args.contains("-f 2") ? "mzML" : + args.contains("--format 3") || args.contains("-f 3") ? "parquet" : + "mzML" + suffix = args.contains("--gzip")? "${suffix}.gz" : "${suffix}" + + """ + ThermoRawFileParser.sh \\ + --input $raw \\ + --output_file ${prefix}.${suffix} \\ + $args + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + thermorawfileparser: \$(ThermoRawFileParser.sh --version) + END_VERSIONS + """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}" + def suffix = args.contains("--format 0") || args.contains("-f 0") ? "mgf" : + args.contains("--format 1") || args.contains("-f 1") ? "mzML" : + args.contains("--format 2") || args.contains("-f 2") ? "mzML" : + args.contains("--format 3") || args.contains("-f 3") ? "parquet" : + "mzML" + suffix = args.contains("--gzip")? "${suffix}.gz" : "${suffix}" + + """ + touch ${prefix}.${suffix} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + thermorawfileparser: \$(ThermoRawFileParser.sh --version) + END_VERSIONS + """ +} diff --git a/modules/nf-core/thermorawfileparser/meta.yml b/modules/nf-core/thermorawfileparser/meta.yml new file mode 100644 index 00000000..5c604c63 --- /dev/null +++ b/modules/nf-core/thermorawfileparser/meta.yml @@ -0,0 +1,48 @@ +name: "thermorawfileparser" +description: Parses a Thermo RAW file containing mass spectra to an open file format +keywords: + - raw + - mzml + - mgf + - parquet + - parser + - proteomics +tools: + - thermorawfileparser: + description: "Wrapper around the .net (C#) ThermoFisher ThermoRawFileReader library for running on Linux with mono" + homepage: "https://github.com/compomics/ThermoRawFileParser/blob/master/README.md" + documentation: "https://github.com/compomics/ThermoRawFileParser/blob/master/README.md" + tool_dev_url: "https://github.com/compomics/ThermoRawFileParser" + doi: "10.1021/acs.jproteome.9b00328" + licence: ["Apache Software"] + +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - raw: + type: file + description: Thermo RAW file + pattern: "*.{raw,RAW}" + +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. `[ id:'sample1', single_end:false ]` + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" + - spectra: + type: file + description: Mass spectra in open format + pattern: "*.{mzML,mzML.gz,mgf,mgf.gz,parquet,parquet.gz}" + +authors: + - "@jonasscheid" +maintainers: + - "@jonasscheid" diff --git a/modules/nf-core/thermorawfileparser/tests/main.nf.test b/modules/nf-core/thermorawfileparser/tests/main.nf.test new file mode 100644 index 00000000..85cfed35 --- /dev/null +++ b/modules/nf-core/thermorawfileparser/tests/main.nf.test @@ -0,0 +1,59 @@ +nextflow_process { + + name "Test Process THERMORAWFILEPARSER" + script "../main.nf" + process "THERMORAWFILEPARSER" + + tag "modules" + tag "modules_nfcore" + tag "thermorawfileparser" + + test("proteomics - parse - raw") { + + when { + process { + """ + input[0] = [ + [ id:'test'], // meta map + file(params.test_data['proteomics']['msspectra']['hla2_file'], checkIfExists: true) + ] + """ + } + } + + then { + // The source file path is written at the top of the file, and the checksum at the bottom by the tool, the rest should be identical + def lines = file(process.out.spectra[0][1]).readLines() + assertAll( + { assert process.success }, + { assert snapshot(lines[21..50]).match() } + ) + } + + } + + test("proteomics - parse - raw - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test'], // meta map + file(params.test_data['proteomics']['msspectra']['hla2_file'], checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/thermorawfileparser/tests/main.nf.test.snap b/modules/nf-core/thermorawfileparser/tests/main.nf.test.snap new file mode 100644 index 00000000..9b657f1f --- /dev/null +++ b/modules/nf-core/thermorawfileparser/tests/main.nf.test.snap @@ -0,0 +1,68 @@ +{ + "proteomics - parse - raw": { + "content": [ + [ + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " " + ] + ], + "timestamp": "2024-01-21T22:31:20.271719782" + }, + "proteomics - parse - raw - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.mzML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,dd82b5b6b8f27a1b1cf5a5d7c57017bf" + ], + "spectra": [ + [ + { + "id": "test" + }, + "test.mzML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,dd82b5b6b8f27a1b1cf5a5d7c57017bf" + ] + } + ], + "timestamp": "2024-01-21T22:31:27.393155134" + } +} \ No newline at end of file diff --git a/modules/nf-core/thermorawfileparser/tests/tags.yml b/modules/nf-core/thermorawfileparser/tests/tags.yml new file mode 100644 index 00000000..8517ab93 --- /dev/null +++ b/modules/nf-core/thermorawfileparser/tests/tags.yml @@ -0,0 +1,2 @@ +thermorawfileparser: + - "modules/nf-core/thermorawfileparser/**" diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 7b21649d..00ddbf0c 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -65,30 +65,29 @@ ch_multiqc_custom_methods_description = params.multiqc_methods_description ? fil // // MODULE: Loaded from modules/local/ // -include { THERMORAWFILEPARSER } from '../modules/local/thermorawfileparser' -include { TDF2MZML } from '../modules/local/tdf2mzml' -include { OPENMS_FILEFILTER } from '../modules/local/openms_filefilter' -include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' -include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' -include { MS2RESCORE } from '../modules/local/ms2rescore' +include { TDF2MZML } from '../modules/local/tdf2mzml' +include { OPENMS_FILEFILTER } from '../modules/local/openms_filefilter' +include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' +include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' +include { MS2RESCORE } from '../modules/local/ms2rescore' -include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' -include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' -include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' +include { OPENMS_PSMFEATUREEXTRACTOR } from '../modules/local/openms_psmfeatureextractor' +include { OPENMS_PERCOLATORADAPTER } from '../modules/local/openms_percolatoradapter' +include { PYOPENMS_IONANNOTATOR } from '../modules/local/pyopenms_ionannotator' -include { OPENMS_TEXTEXPORTER } from '../modules/local/openms_textexporter' -include { OPENMS_MZTABEXPORTER } from '../modules/local/openms_mztabexporter' +include { OPENMS_TEXTEXPORTER } from '../modules/local/openms_textexporter' +include { OPENMS_MZTABEXPORTER } from '../modules/local/openms_mztabexporter' // // SUBWORKFLOW: Loaded from subworkflows/local/ // -include { INPUT_CHECK } from '../subworkflows/local/input_check' -include { INCLUDE_PROTEINS } from '../subworkflows/local/include_proteins' -include { REFINE_FDR } from '../subworkflows/local/refine_fdr' -include { QUANT } from '../subworkflows/local/quant' -include { PREDICT_CLASS1 } from '../subworkflows/local/predict_class1' -include { PREDICT_CLASS2 } from '../subworkflows/local/predict_class2' +include { INPUT_CHECK } from '../subworkflows/local/input_check' +include { INCLUDE_PROTEINS } from '../subworkflows/local/include_proteins' +include { REFINE_FDR } from '../subworkflows/local/refine_fdr' +include { QUANT } from '../subworkflows/local/quant' +include { PREDICT_CLASS1 } from '../subworkflows/local/predict_class1' +include { PREDICT_CLASS2 } from '../subworkflows/local/predict_class2' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -99,6 +98,7 @@ include { PREDICT_CLASS2 } from // // MODULE: Installed directly from nf-core/modules // +include { THERMORAWFILEPARSER } from '../modules/nf-core/thermorawfileparser/main' include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' include { OPENMS_IDMERGER } from '../modules/nf-core/openms/idmerger/main' @@ -182,7 +182,7 @@ workflow MHCQUANT { // Raw file conversion THERMORAWFILEPARSER(branched_ms_files.raw) ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions) - ch_ms_files = ch_ms_files.mix(THERMORAWFILEPARSER.out.mzml) + ch_ms_files = ch_ms_files.mix(THERMORAWFILEPARSER.out.spectra) // timsTOF data conversion TDF2MZML(branched_ms_files.tdf) From 5e54eb68e4e81e8c4def21b97c559e192340426d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 23 Feb 2024 16:55:40 +0100 Subject: [PATCH 061/117] move thermorawfileparser config to nf-core section --- conf/modules.config | 20 ++++++++++---------- 1 file changed, 10 insertions(+), 10 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 0118fe97..0b6e00e9 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -28,6 +28,16 @@ process { process { + withName: 'THERMORAWFILEPARSER' { + ext.args = "-f 2" + ext.prefix = {"${raw.baseName}"} + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + enabled: false + ] + } + withName: 'OPENMS_DECOYDATABASE' { ext.args = [ "-decoy_string DECOY_", @@ -181,16 +191,6 @@ process { ] } - withName: 'THERMORAWFILEPARSER' { - ext.args = "-f 2" - ext.prefix = {"${raw.baseName}"} - publishDir = [ - path: {"${params.outdir}"}, - mode: params.publish_dir_mode, - enabled: false - ] - } - withName: 'TDF2MZML' { publishDir = [ enabled: false From 200865a9b713f2932bc94746dc244c6640dfdf6e Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Sat, 24 Feb 2024 19:31:19 +0100 Subject: [PATCH 062/117] remove channel view Co-authored-by: Friederike Hanssen --- subworkflows/local/map_alignment.nf | 1 - 1 file changed, 1 deletion(-) diff --git a/subworkflows/local/map_alignment.nf b/subworkflows/local/map_alignment.nf index 249d99d7..2623dd3c 100644 --- a/subworkflows/local/map_alignment.nf +++ b/subworkflows/local/map_alignment.nf @@ -31,7 +31,6 @@ workflow MAP_ALIGNMENT { // Align mzML files using trafoXMLs ch_trafos_mzmls = ch_mzml.join(ch_trafos) - ch_trafos_mzmls.view() OPENMS_MAPRTTRANSFORMERMZML(ch_trafos_mzmls) ch_versions = ch_versions.mix(OPENMS_MAPRTTRANSFORMERMZML.out.versions) From e52085d5591bbbcd744287edf42dd1bc79cb4451 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 26 Feb 2024 17:22:48 +0100 Subject: [PATCH 063/117] update changelog and readme --- CHANGELOG.md | 9 ++++++--- README.md | 2 +- 2 files changed, 7 insertions(+), 4 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index a3540eb8..13bdacad 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -7,15 +7,18 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` -- Adding MS²Rescore module with the underlying python CLI [#288](https://github.com/nf-core/mhcquant/issues/288) +- Added MS²Rescore module with the underlying python CLI [#293](https://github.com/nf-core/mhcquant/pull/293) ### `Fixed` -- Create only one decoy database [#287](https://github.com/nf-core/mhcquant/issues/287) +- Create only one decoy database [#299](https://github.com/nf-core/mhcquant/pull/299) +- Use `groupKey` to streamline group-wise processing [#310](https://github.com/nf-core/mhcquant/pull/310) +- Replace `PYOPENMS_IDFILTER` with `OPENMS_IDFILTER` [#310](https://github.com/nf-core/mhcquant/pull/310) +- Added nf-core modules [#310](https://github.com/nf-core/mhcquant/pull/310) ### `Deprecated` -- Removed MS²PIP and DeepLC modules. These feature generators are now called via the MS²Rescore framework +- Removed MS²PIP and DeepLC modules. These feature generators are now called via the MS²Rescore framework [#293](https://github.com/nf-core/mhcquant/pull/293) ## v2.5.0 - nfcore/mhcquant "Angry Bird" - 2023/10/09 diff --git a/README.md b/README.md index c8155883..738646cd 100644 --- a/README.md +++ b/README.md @@ -122,7 +122,7 @@ Additional functionality contained by the pipeline currently includes: - Facilitates the input to, the call of and output integration of Percolator (`PercolatorAdapter`) > [!WARNING] -> The HLA prediction feature is outdated and will be reworked in the following releases +> The neo-epitope search and HLA prediction feature is broken and will be reworked in the following releases. See [#248](https://github.com/nf-core/mhcquant/issues/248) and [#278](https://github.com/nf-core/mhcquant/issues/278) #### Prediction of HLA class 1 peptides From 9247737345f3b96f2ea993c4f4a2671cb9dabec8 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 28 Feb 2024 18:18:13 +0000 Subject: [PATCH 064/117] move allele input check to utils subworkflow --- .../utils_nfcore_mhcquant_pipeline/main.nf | 26 +++++++++++++++++ workflows/mhcquant.nf | 28 ------------------- 2 files changed, 26 insertions(+), 28 deletions(-) diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index ceb59a12..0915b768 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -157,6 +157,32 @@ def validateInputSamplesheet(input) { return [ metas[0], fastqs ] } +// 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}", "${col.HLA_Alleles_Class_2}"] } + .set { ch_alleles_from_sheet } + + // Allele class 1 + if (params.predict_class_1) { + ch_alleles_from_sheet.classI + .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } + .flatMap { it -> [tuple(it[0].toString(), it[1])] } + .set { peptides_class_1_alleles } + } + + // Allele class 2 + if (params.predict_class_2) { + ch_alleles_from_sheet.classII + .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } + .flatMap { it -> [tuple(it[0].toString(), it[1])] } + .set { peptides_class_2_alleles } + } +} + // // Generate methods description for MultiQC // diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index d8f136f5..4dd7417c 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -1,31 +1,3 @@ -if (params.fasta) { params.fasta = params.fasta } - -// MHC affinity prediction -if (params.predict_class_1 || params.predict_class_2) { - Channel.from(file(params.allele_sheet, checkIfExists: true)) - .splitCsv(header: true, sep:'\t') - .multiMap { col -> - classI: ["${col.Sample}", "${col.HLA_Alleles_Class_1}"] - classII: ["${col.Sample}", "${col.HLA_Alleles_Class_2}"] } - .set { ch_alleles_from_sheet } - - // Allele class 1 - if (params.predict_class_1) { - ch_alleles_from_sheet.classI - .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap { it -> [tuple(it[0].toString(), it[1])] } - .set { peptides_class_1_alleles } - } - - // Allele class 2 - if (params.predict_class_2) { - ch_alleles_from_sheet.classII - .ifEmpty { exit 1, "params.allele_sheet was empty - no allele input file supplied" } - .flatMap { it -> [tuple(it[0].toString(), it[1])] } - .set { peptides_class_2_alleles } - } -} - /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ IMPORT LOCAL MODULES/SUBWORKFLOWS From 364da01b36f13f0ff0516590c090294a25473b95 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 28 Feb 2024 18:22:28 +0000 Subject: [PATCH 065/117] reinstall idfilter module to fix linting --- modules/nf-core/openms/idfilter/main.nf | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/modules/nf-core/openms/idfilter/main.nf b/modules/nf-core/openms/idfilter/main.nf index fdc9c13f..7bf16569 100644 --- a/modules/nf-core/openms/idfilter/main.nf +++ b/modules/nf-core/openms/idfilter/main.nf @@ -4,8 +4,8 @@ process OPENMS_IDFILTER { conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : - 'biocontainers/openms:3.1.0--h8964181_3' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_2' : + 'biocontainers/openms:3.1.0--h8964181_2' }" input: tuple val(meta), path(id_file), path(filter_file) From ae24f10315eb5c6617817c81f791e261d7e41dd0 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 28 Feb 2024 18:26:32 +0000 Subject: [PATCH 066/117] fix warnings --- README.md | 2 +- subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf | 4 ---- 2 files changed, 1 insertion(+), 5 deletions(-) diff --git a/README.md b/README.md index 35fb88cc..4f3e07d8 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,7 @@ [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/ci.yml) -[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.8427707) +[![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.8427707-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.8427707) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index 0915b768..ef908c57 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -187,9 +187,7 @@ if (params.predict_class_1 || params.predict_class_2) { // Generate methods description for MultiQC // def toolCitationText() { - // TODO nf-core: Optionally add in-text citation tools to this list. // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "Tool (Foo et al. 2023)" : "", - // Uncomment function in methodsDescriptionText to render in MultiQC report def citation_text = [ "Tools used in the workflow included:", "OpenMS (Pfeuffer et al. 2024),", @@ -207,9 +205,7 @@ def toolCitationText() { } def toolBibliographyText() { - // TODO nf-core: Optionally add bibliographic entries to this list. // Can use ternary operators to dynamically construct based conditions, e.g. params["run_xyz"] ? "
  • Author (2023) Pub name, Journal, DOI
    • " : "", - // Uncomment function in methodsDescriptionText to render in MultiQC report def reference_text = [ "
  • Pfeuffer, J., Bielow, C., Wein, S. et al. OpenMS 3 enables reproducible analysis of large-scale mass spectrometry data. Nat Methods (2024). doi: /10.1038/s41592-024-02197-7.
    • ", "
  • Eng JK., Hoopman MR., Jahan, TA. et al. A Deeper Look into Comet—Implementation and Features. J. Am. Soc. Mass Spectrom. 2015, 26, 11, 1865–1874 (2015). doi: /10.1007/s13361-015-1179-x.
    • ", From 90f617fbbdd9e840a96e1f178b493993488d6a4d Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Thu, 29 Feb 2024 11:00:32 +0100 Subject: [PATCH 067/117] Update .github/workflows/awsfulltest.yml MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Matthias Hörtenhuber --- .github/workflows/awsfulltest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 472a6642..ccd63262 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 + uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} From 982c268b8655a1bd959540b821d434e96813e2b2 Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Thu, 29 Feb 2024 11:00:44 +0100 Subject: [PATCH 068/117] Update .github/workflows/awstest.yml MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Matthias Hörtenhuber --- .github/workflows/awstest.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 0898b87b..d9028ab6 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 + uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} From 099598fa2a8dc806fb6a91fd3a009c6bba7416fd Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Thu, 29 Feb 2024 11:01:41 +0100 Subject: [PATCH 069/117] Update nextflow.config MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Matthias Hörtenhuber --- nextflow.config | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/nextflow.config b/nextflow.config index a116c866..e126464d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -76,10 +76,10 @@ params { deeplc_calibration_set_size = 0.15 // MultiQC options - multiqc_config = null - multiqc_title = null - multiqc_logo = null - max_multiqc_email_size = '25.MB' + multiqc_config = null + multiqc_title = null + multiqc_logo = null + max_multiqc_email_size = '25.MB' multiqc_methods_description = null // Boilerplate options From ab11c57ce6641ef90f1f19d617a030cf297c15c7 Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Thu, 29 Feb 2024 11:04:06 +0100 Subject: [PATCH 070/117] Update subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Matthias Hörtenhuber --- subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index ef908c57..42a110f2 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -222,7 +222,7 @@ def toolBibliographyText() { } def methodsDescriptionText(mqc_methods_yaml) { - // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file + // Convert to a named map so can be used as with familar NXF ${workflow} variable syntax in the MultiQC YML file def meta = [:] meta.workflow = workflow.toMap() meta["manifest_map"] = workflow.manifest.toMap() From d0a6648849bcac91409526e899792d1baabeebb9 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 29 Feb 2024 16:10:42 +0000 Subject: [PATCH 071/117] Template update for nf-core/tools version 2.13.1 --- .devcontainer/devcontainer.json | 10 +---- .github/CONTRIBUTING.md | 14 ++++--- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 4 +- .github/workflows/awstest.yml | 4 +- .github/workflows/ci.yml | 2 +- .github/workflows/download_pipeline.yml | 2 +- .github/workflows/linting.yml | 2 +- .github/workflows/release-announcements.yml | 2 +- .gitpod.yml | 6 +-- README.md | 3 +- modules.json | 8 ++-- modules/nf-core/multiqc/environment.yml | 2 +- modules/nf-core/multiqc/main.nf | 4 +- .../nf-core/multiqc/tests/main.nf.test.snap | 12 +++--- .../utils_nfcore_mhcquant_pipeline/main.nf | 10 +++-- .../tests/main.function.nf.test | 2 +- .../tests/main.function.nf.test.snap | 12 +++++- .../tests/main.workflow.nf.test | 20 ++------- .../tests/nextflow.config | 2 +- .../tests/main.function.nf.test.snap | 42 +++++++++++++++---- .../tests/main.workflow.nf.test.snap | 6 ++- .../tests/main.nf.test | 2 +- 23 files changed, 99 insertions(+), 74 deletions(-) diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 4ecfbfe3..b290e090 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -10,15 +10,7 @@ "vscode": { // Set *default* container specific settings.json values on container create. "settings": { - "python.defaultInterpreterPath": "/opt/conda/bin/python", - "python.linting.enabled": true, - "python.linting.pylintEnabled": true, - "python.formatting.autopep8Path": "/opt/conda/bin/autopep8", - "python.formatting.yapfPath": "/opt/conda/bin/yapf", - "python.linting.flake8Path": "/opt/conda/bin/flake8", - "python.linting.pycodestylePath": "/opt/conda/bin/pycodestyle", - "python.linting.pydocstylePath": "/opt/conda/bin/pydocstyle", - "python.linting.pylintPath": "/opt/conda/bin/pylint" + "python.defaultInterpreterPath": "/opt/conda/bin/python" }, // Add the IDs of extensions you want installed when the container is created. diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index fa2a95fe..74d26ffa 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -9,9 +9,8 @@ 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 ;) -:::info -If you need help using or modifying nf-core/mhcquant then the best place to ask is on the nf-core Slack [#mhcquant](https://nfcore.slack.com/channels/mhcquant) channel ([join our Slack here](https://nf-co.re/join/slack)). -::: +> [!NOTE] +> If you need help using or modifying nf-core/mhcquant then the best place to ask is on the nf-core Slack [#mhcquant](https://nfcore.slack.com/channels/mhcquant) channel ([join our Slack here](https://nf-co.re/join/slack)). ## Contribution workflow @@ -27,8 +26,11 @@ If you're not used to this workflow with git, you can start with some [docs from ## Tests -You can optionally test your changes by running the pipeline locally. Then it is recommended to use the `debug` profile to -receive warnings about process selectors and other debug info. Example: `nextflow run . -profile debug,test,docker --outdir `. +You have the option to test your changes locally by running the pipeline. For receiving warnings about process selectors and other `debug` information, it is recommended to use the debug profile. Execute all the tests with the following command: + +```bash +nf-test test --profile debug,test,docker --verbose +``` 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. @@ -90,7 +92,7 @@ Once there, use `nf-core schema build` to add to `nextflow_schema.json`. 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 `${task.memory}` variables in the `script:` block. +The process resources can be passed on to the tool dynamically within the process with the `${task.cpus}` and `${task.memory}` variables in the `script:` block. ### Naming schemes diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 45a6bb17..594a3e2c 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 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 --outdir `). +- [ ] Ensure the test suite passes (`nf-test test main.nf.test -profile test,docker`). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index 5014ef2b..bbe2f078 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -14,7 +14,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 + uses: seqeralabs/action-tower-launch@v2 # 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 @@ -31,7 +31,7 @@ jobs: } profiles: test_full - - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index 0898b87b..ab4fd41a 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -12,7 +12,7 @@ jobs: steps: # Launch workflow using Tower CLI tool action - name: Launch workflow via tower - uses: seqeralabs/action-tower-launch@922e5c8d5ac4e918107ec311d2ebbd65e5982b3d # v2 + uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} access_token: ${{ secrets.TOWER_ACCESS_TOKEN }} @@ -25,7 +25,7 @@ jobs: } profiles: test - - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 + - uses: actions/upload-artifact@v4 with: name: Tower debug log file path: | diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 7c09e18a..55b19f19 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -31,7 +31,7 @@ jobs: uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 + uses: nf-core/setup-nextflow@v1 with: version: "${{ matrix.NXF_VER }}" diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index f823210d..08622fd5 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -28,7 +28,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Install Nextflow - uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 + uses: nf-core/setup-nextflow@v1 - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 748b4311..073e1876 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -35,7 +35,7 @@ jobs: uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@b9f764e8ba5c76b712ace14ecbfcef0e40ae2dd8 # v1 + uses: nf-core/setup-nextflow@v1 - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 with: diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index c3674af2..d468aeaa 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -12,7 +12,7 @@ jobs: - name: get topics and convert to hashtags id: get_topics run: | - curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' > $GITHUB_OUTPUT + curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' >> $GITHUB_OUTPUT - uses: rzr/fediverse-action@master with: diff --git a/.gitpod.yml b/.gitpod.yml index 363d5b1d..105a1821 100644 --- a/.gitpod.yml +++ b/.gitpod.yml @@ -10,13 +10,11 @@ tasks: vscode: extensions: # based on nf-core.nf-core-extensionpack - - codezombiech.gitignore # Language support for .gitignore files - # - cssho.vscode-svgviewer # SVG viewer - esbenp.prettier-vscode # Markdown/CommonMark linting and style checking for Visual Studio Code - - eamodio.gitlens # Quickly glimpse into whom, why, and when a line or code block was changed - EditorConfig.EditorConfig # override user/workspace settings with settings found in .editorconfig files - Gruntfuggly.todo-tree # Display TODO and FIXME in a tree view in the activity bar - mechatroner.rainbow-csv # Highlight columns in csv files in different colors - # - nextflow.nextflow # Nextflow syntax highlighting + # - nextflow.nextflow # Nextflow syntax highlighting - oderwat.indent-rainbow # Highlight indentation level - streetsidesoftware.code-spell-checker # Spelling checker for source code + - charliermarsh.ruff # Code linter Ruff diff --git a/README.md b/README.md index 4cc0e039..89a06640 100644 --- a/README.md +++ b/README.md @@ -7,12 +7,13 @@ [![GitHub Actions CI Status](https://github.com/nf-core/mhcquant/actions/workflows/ci.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/ci.yml) [![GitHub Actions Linting Status](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml/badge.svg)](https://github.com/nf-core/mhcquant/actions/workflows/linting.yml)[![AWS CI](https://img.shields.io/badge/CI%20tests-full%20size-FF9900?labelColor=000000&logo=Amazon%20AWS)](https://nf-co.re/mhcquant/results)[![Cite with Zenodo](http://img.shields.io/badge/DOI-10.5281/zenodo.XXXXXXX-1073c8?labelColor=000000)](https://doi.org/10.5281/zenodo.XXXXXXX) +[![nf-test](https://img.shields.io/badge/unit_tests-nf--test-337ab7.svg)](https://www.nf-test.com) [![Nextflow](https://img.shields.io/badge/nextflow%20DSL2-%E2%89%A523.04.0-23aa62.svg)](https://www.nextflow.io/) [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) -[![Launch on Nextflow Tower](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Nextflow%20Tower-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/mhcquant) +[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/mhcquant) [![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23mhcquant-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/mhcquant)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core) diff --git a/modules.json b/modules.json index 800ff93c..e51f15a0 100644 --- a/modules.json +++ b/modules.json @@ -12,7 +12,7 @@ }, "multiqc": { "branch": "master", - "git_sha": "ccacf6f5de6df3bc6d73b665c1fd2933d8bbc290", + "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", "installed_by": ["modules"] } } @@ -21,17 +21,17 @@ "nf-core": { "utils_nextflow_pipeline": { "branch": "master", - "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["subworkflows"] }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "262b17ed2aad591039f914951659177e6c39a8d8", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { "branch": "master", - "git_sha": "cd08c91373cd00a73255081340e4914485846ba1", + "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", "installed_by": ["subworkflows"] } } diff --git a/modules/nf-core/multiqc/environment.yml b/modules/nf-core/multiqc/environment.yml index 2212096a..ca39fb67 100644 --- a/modules/nf-core/multiqc/environment.yml +++ b/modules/nf-core/multiqc/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::multiqc=1.20 + - bioconda::multiqc=1.21 diff --git a/modules/nf-core/multiqc/main.nf b/modules/nf-core/multiqc/main.nf index 354f4430..47ac352f 100644 --- a/modules/nf-core/multiqc/main.nf +++ b/modules/nf-core/multiqc/main.nf @@ -3,8 +3,8 @@ process MULTIQC { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/multiqc:1.20--pyhdfd78af_0' : - 'biocontainers/multiqc:1.20--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/multiqc:1.21--pyhdfd78af_0' : + 'biocontainers/multiqc:1.21--pyhdfd78af_0' }" input: path multiqc_files, stageAs: "?/*" diff --git a/modules/nf-core/multiqc/tests/main.nf.test.snap b/modules/nf-core/multiqc/tests/main.nf.test.snap index c204b488..bfebd802 100644 --- a/modules/nf-core/multiqc/tests/main.nf.test.snap +++ b/modules/nf-core/multiqc/tests/main.nf.test.snap @@ -2,14 +2,14 @@ "multiqc_versions_single": { "content": [ [ - "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-02-14T09:28:51.744211298" + "timestamp": "2024-02-29T08:48:55.657331" }, "multiqc_stub": { "content": [ @@ -17,25 +17,25 @@ "multiqc_report.html", "multiqc_data", "multiqc_plots", - "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-02-14T09:29:28.847433492" + "timestamp": "2024-02-29T08:49:49.071937" }, "multiqc_versions_config": { "content": [ [ - "versions.yml:md5,d320d4c37e349c5588e07e7a31cd4186" + "versions.yml:md5,21f35ee29416b9b3073c28733efe4b7d" ] ], "meta": { "nf-test": "0.8.4", "nextflow": "23.10.1" }, - "timestamp": "2024-02-14T09:29:13.223621555" + "timestamp": "2024-02-29T08:49:25.457567" } } \ No newline at end of file diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index dc90ad90..6ca2c8cd 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -1,5 +1,5 @@ // -// Subworkflow with functionality specific to the nf-core/pipeline pipeline +// Subworkflow with functionality specific to the nf-core/mhcquant pipeline // /* @@ -152,7 +152,9 @@ workflow PIPELINE_COMPLETION { // def validateInputParameters() { genomeExistsError() -}// +} + +// // Validate channels from input samplesheet // def validateInputSamplesheet(input) { @@ -190,7 +192,9 @@ def genomeExistsError() { "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~" error(error_string) } -}// +} + +// // Generate methods description for MultiQC // def toolCitationText() { diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test index 8ed4310c..68718e4f 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test @@ -51,4 +51,4 @@ nextflow_function { ) } } -} \ No newline at end of file +} diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap index db2030f8..e3f0baf4 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.function.nf.test.snap @@ -3,10 +3,18 @@ "content": [ "v9.9.9" ], - "timestamp": "2024-01-19T11:32:36.031083" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:02:05.308243" }, "Test Function checkCondaChannels": { "content": null, - "timestamp": "2024-01-19T11:32:50.456" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:02:12.425833" } } \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test index f7c54bc6..ca964ce8 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/main.workflow.nf.test @@ -11,9 +11,6 @@ nextflow_workflow { test("Should run no inputs") { when { - params { - outdir = "tests/results" - } workflow { """ print_version = false @@ -39,9 +36,6 @@ nextflow_workflow { test("Should print version") { when { - params { - outdir = "tests/results" - } workflow { """ print_version = true @@ -68,19 +62,16 @@ nextflow_workflow { test("Should dump params") { when { - params { - outdir = "$outputDir" - } workflow { """ print_version = false dump_parameters = true - outdir = params.outdir + outdir = 'results' check_conda_channels = false input[0] = false input[1] = true - input[2] = params.outdir + input[2] = outdir input[3] = false """ } @@ -96,19 +87,16 @@ nextflow_workflow { test("Should not create params JSON if no output directory") { when { - params { - outdir = "$outputDir" - } workflow { """ print_version = false dump_parameters = true - outdir = params.outdir + outdir = null check_conda_channels = false input[0] = false input[1] = true - input[2] = null + input[2] = outdir input[3] = false """ } diff --git a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config index 53574ffe..d0a926bf 100644 --- a/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config +++ b/subworkflows/nf-core/utils_nextflow_pipeline/tests/nextflow.config @@ -6,4 +6,4 @@ manifest { nextflowVersion = '!>=23.04.0' version = '9.9.9' doi = 'https://doi.org/10.5281/zenodo.5070524' -} \ No newline at end of file +} diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap index 10f948e6..1037232c 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.function.nf.test.snap @@ -1,25 +1,41 @@ { "Test Function checkProfileProvided": { "content": null, - "timestamp": "2024-02-09T15:43:55.145717" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:03.360873" }, "Test Function checkConfigProvided": { "content": [ true ], - "timestamp": "2024-01-19T11:34:13.548431224" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:02:59.729647" }, "Test Function nfCoreLogo": { "content": [ "\n\n-\u001b[2m----------------------------------------------------\u001b[0m-\n \u001b[0;32m,--.\u001b[0;30m/\u001b[0;32m,-.\u001b[0m\n\u001b[0;34m ___ __ __ __ ___ \u001b[0;32m/,-._.--~'\u001b[0m\n\u001b[0;34m |\\ | |__ __ / ` / \\ |__) |__ \u001b[0;33m} {\u001b[0m\n\u001b[0;34m | \\| | \\__, \\__/ | \\ |___ \u001b[0;32m\\`-._,-`-,\u001b[0m\n \u001b[0;32m`._,._,'\u001b[0m\n\u001b[0;35m nextflow_workflow v9.9.9\u001b[0m\n-\u001b[2m----------------------------------------------------\u001b[0m-\n" ], - "timestamp": "2024-01-19T11:34:38.840454873" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:10.562934" }, "Test Function workflowCitation": { "content": [ "If you use nextflow_workflow for your analysis please cite:\n\n* The pipeline\n https://doi.org/10.5281/zenodo.5070524\n\n* The nf-core framework\n https://doi.org/10.1038/s41587-020-0439-x\n\n* Software dependencies\n https://github.com/nextflow_workflow/blob/master/CITATIONS.md" ], - "timestamp": "2024-01-19T11:34:22.24352016" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:07.019761" }, "Test Function without logColours": { "content": [ @@ -73,13 +89,21 @@ "biwhite": "" } ], - "timestamp": "2024-01-19T11:35:04.418416984" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:17.969323" }, "Test Function dashedLine": { "content": [ "-\u001b[2m----------------------------------------------------\u001b[0m-" ], - "timestamp": "2024-01-19T11:34:55.420000755" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:14.366181" }, "Test Function with logColours": { "content": [ @@ -133,6 +157,10 @@ "biwhite": "\u001b[1;97m" } ], - "timestamp": "2024-01-19T11:35:13.436366565" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:21.714424" } } \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap index d07ce54c..859d1030 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap +++ b/subworkflows/nf-core/utils_nfcore_pipeline/tests/main.workflow.nf.test.snap @@ -10,6 +10,10 @@ ] } ], - "timestamp": "2024-01-19T11:35:22.538940073" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-02-28T12:03:25.726491" } } \ No newline at end of file diff --git a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test index 517ee54e..5784a33f 100644 --- a/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test +++ b/subworkflows/nf-core/utils_nfvalidation_plugin/tests/main.nf.test @@ -197,4 +197,4 @@ nextflow_workflow { ) } } -} \ No newline at end of file +} From b259656ee2ae59ed24329aa1ed8447e4ea1a075b Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 1 Mar 2024 09:22:38 +0000 Subject: [PATCH 072/117] Add to changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index a4437788..e0d23a68 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -18,6 +18,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Replace `PYOPENMS_IDFILTER` with `OPENMS_IDFILTER` [#310](https://github.com/nf-core/mhcquant/pull/310) - Added nf-core modules [#310](https://github.com/nf-core/mhcquant/pull/310) - Template update 2.13 [#311](https://github.com/nf-core/mhcquant/pull/311) +- Template update 2.13.1 [#312](https://github.com/nf-core/mhcquant/pull/312) ### `Deprecated` From 249af9209432ce02f3a8df03a9c8796e025ad4c6 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 1 Mar 2024 09:51:23 +0000 Subject: [PATCH 073/117] fix typo in changelog --- CHANGELOG.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index e0d23a68..f61f05c7 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -18,7 +18,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Replace `PYOPENMS_IDFILTER` with `OPENMS_IDFILTER` [#310](https://github.com/nf-core/mhcquant/pull/310) - Added nf-core modules [#310](https://github.com/nf-core/mhcquant/pull/310) - Template update 2.13 [#311](https://github.com/nf-core/mhcquant/pull/311) -- Template update 2.13.1 [#312](https://github.com/nf-core/mhcquant/pull/312) +- Template update 2.13.1 [#313](https://github.com/nf-core/mhcquant/pull/313) ### `Deprecated` From fa851cf2a27e950b79dbeaf4efb6cf1ba76dec1d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 4 Mar 2024 16:31:49 +0100 Subject: [PATCH 074/117] Fix ms2rescore containerOptions for singulartiy profile --- conf/modules.config | 1 - modules/local/ms2rescore.nf | 3 +++ 2 files changed, 3 insertions(+), 1 deletion(-) diff --git a/conf/modules.config b/conf/modules.config index b0d55c2c..0b6e00e9 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -267,7 +267,6 @@ process { } withName: 'MS2RESCORE' { - containerOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", "--ms2pip_model ${params.ms2pip_model}", diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 20588197..ca1c8977 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -7,6 +7,9 @@ process MS2RESCORE { 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.0--pyhdfd78af_0': 'biocontainers/ms2rescore:3.0.0--pyhdfd78af_0' }" + // userEmulation settings when docker is specified + containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' + input: tuple val(meta), path(idxml), path(mzml), path(fasta) From 069d0c0af26ed64e42dc4de72a08b80c3e402fa4 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 8 Mar 2024 12:16:55 +0000 Subject: [PATCH 075/117] bump ms2rescore container --- modules/local/ms2rescore.nf | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index ca1c8977..250f3dec 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -2,10 +2,10 @@ process MS2RESCORE { tag "$meta.id" label 'process_high' - conda "bioconda::ms2rescore=3.0.0" + conda "bioconda::ms2rescore=3.0.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.0--pyhdfd78af_0': - 'biocontainers/ms2rescore:3.0.0--pyhdfd78af_0' }" + 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.1--pyhdfd78af_1': + 'biocontainers/ms2rescore:3.0.1--pyhdfd78af_1' }" // userEmulation settings when docker is specified containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' From 1777864db4d91aa059378d9b71a02c13eacbc0e3 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 8 Mar 2024 14:59:14 +0000 Subject: [PATCH 076/117] try docker runoptions again --- modules/local/ms2rescore.nf | 2 +- nextflow.config | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 250f3dec..57a2bf14 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -8,7 +8,7 @@ process MS2RESCORE { 'biocontainers/ms2rescore:3.0.1--pyhdfd78af_1' }" // userEmulation settings when docker is specified - containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' + //containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' input: tuple val(meta), path(idxml), path(mzml), path(fasta) diff --git a/nextflow.config b/nextflow.config index e126464d..49a73683 100644 --- a/nextflow.config +++ b/nextflow.config @@ -167,10 +167,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - process.containerOptions = '-u $(id -u):$(id -g)' + docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' } arm { - process.containerOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME --platform=linux/amd64' } singularity { singularity.enabled = true From 5b784e07986450d3201cea9eb31db6b4e3f80e50 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 11 Mar 2024 21:44:59 +0000 Subject: [PATCH 077/117] bump container build, previous had dependency issues --- bin/ms2rescore_cli.py | 2 +- modules/local/ms2rescore.nf | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index 449c8db3..07ab397e 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -135,7 +135,7 @@ def filter_out_artifact_psms( "-o", "--output_path", help="Path and stem for output file names (default: derive from identification file)" ) @click.option("-l", "--log_level", help="Logging level (default: `info`)", default="info") -@click.option("-n", "--processes", help="Number of parallel processes available to MS²Rescore", type=int, default=1) +@click.option("-n", "--processes", help="Number of parallel processes available to MS²Rescore", type=int, default=16) @click.option("-f", "--fasta_file", help="Path to FASTA file") @click.option( "-fg", diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 250f3dec..904967eb 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -4,8 +4,8 @@ process MS2RESCORE { conda "bioconda::ms2rescore=3.0.1" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.1--pyhdfd78af_1': - 'biocontainers/ms2rescore:3.0.1--pyhdfd78af_1' }" + 'https://depot.galaxyproject.org/singularity/ms2rescore:3.0.1--pyhdfd78af_2': + 'biocontainers/ms2rescore:3.0.1--pyhdfd78af_2' }" // userEmulation settings when docker is specified containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' From 142fb987dd936355875c7d4ed15a1a1e54868ed0 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 11 Mar 2024 22:03:14 +0000 Subject: [PATCH 078/117] switch to container option --- modules/local/ms2rescore.nf | 2 +- nextflow.config | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 0d4c5743..904967eb 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -8,7 +8,7 @@ process MS2RESCORE { 'biocontainers/ms2rescore:3.0.1--pyhdfd78af_2' }" // userEmulation settings when docker is specified - //containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' + containerOptions = (workflow.containerEngine == 'docker') ? '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' : '' input: tuple val(meta), path(idxml), path(mzml), path(fasta) diff --git a/nextflow.config b/nextflow.config index 49a73683..e126464d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -167,10 +167,10 @@ profiles { shifter.enabled = false charliecloud.enabled = false apptainer.enabled = false - docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME' + process.containerOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '-u $(id -u) -e "HOME=${HOME}" -v /etc/passwd:/etc/passwd:ro -v /etc/shadow:/etc/shadow:ro -v /etc/group:/etc/group:ro -v $HOME:$HOME --platform=linux/amd64' + process.containerOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { singularity.enabled = true From 126141733d4a351e4449dd106fd5296845964f48 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Tue, 26 Mar 2024 15:04:21 +0100 Subject: [PATCH 079/117] Fix validation for bruker files --- assets/schema_input.json | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/assets/schema_input.json b/assets/schema_input.json index da298c60..0744a4cb 100644 --- a/assets/schema_input.json +++ b/assets/schema_input.json @@ -26,9 +26,9 @@ }, "ReplicateFileName": { "type": "string", - "format": "file-path", + "format": "path", "exists": true, - "pattern": "^\\S+-?\\.(raw|RAW|mzML|mzML.gz|d|d.tar|d.tar.gz|d.zip)$", + "pattern": "^\\S+\\.(raw|RAW|mzML|mzML.gz|d|d.tar|d.tar.gz|d.zip)$", "errorMessage": "MS file cannot contain spaces and must have one of the extensions: raw | RAW | mzML | mzML.gz | d | d.tar | d.tar.gz | d.zip" } }, From 54bdefe8e43edca7423e563291ad4c98df3920e6 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Wed, 8 May 2024 13:58:59 +0000 Subject: [PATCH 080/117] Template update for nf-core/tools version 2.14.0 --- .editorconfig | 6 +- .github/PULL_REQUEST_TEMPLATE.md | 2 +- .github/workflows/awsfulltest.yml | 10 +- .github/workflows/awstest.yml | 12 +- .github/workflows/ci.yml | 4 +- .github/workflows/download_pipeline.yml | 22 ++- .github/workflows/fix-linting.yml | 6 +- .github/workflows/linting.yml | 18 +- .github/workflows/linting_comment.yml | 2 +- .github/workflows/release-announcements.yml | 6 +- .nf-core.yml | 1 + .pre-commit-config.yaml | 3 + README.md | 2 +- conf/base.config | 3 - conf/modules.config | 8 - conf/test.config | 2 +- conf/test_full.config | 2 +- docs/usage.md | 2 + modules.json | 4 +- modules/nf-core/fastqc/main.nf | 6 + nextflow.config | 176 +++++++++--------- nextflow_schema.json | 7 + pyproject.toml | 15 -- .../utils_nfcore_mhcquant_pipeline/main.nf | 16 +- .../nf-core/utils_nfcore_pipeline/main.nf | 8 +- workflows/mhcquant.nf | 46 +++-- 26 files changed, 220 insertions(+), 169 deletions(-) delete mode 100644 pyproject.toml diff --git a/.editorconfig b/.editorconfig index dd9ffa53..72dda289 100644 --- a/.editorconfig +++ b/.editorconfig @@ -28,10 +28,6 @@ indent_style = unset [/assets/email*] indent_size = unset -# ignore Readme -[README.md] -indent_style = unset - -# ignore python +# ignore python and markdown [*.{py,md}] indent_style = unset diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 594a3e2c..45a6bb17 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 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 (`nf-test test main.nf.test -profile test,docker`). +- [ ] Ensure the test suite passes (`nextflow run . -profile test,docker --outdir `). - [ ] Check for unexpected warnings in debug mode (`nextflow run . -profile debug,test,docker --outdir `). - [ ] Usage Documentation in `docs/usage.md` is updated. - [ ] Output Documentation in `docs/output.md` is updated. diff --git a/.github/workflows/awsfulltest.yml b/.github/workflows/awsfulltest.yml index bbe2f078..98f0a57f 100644 --- a/.github/workflows/awsfulltest.yml +++ b/.github/workflows/awsfulltest.yml @@ -8,12 +8,12 @@ on: types: [published] workflow_dispatch: jobs: - run-tower: + run-platform: name: Run AWS full tests if: github.repository == 'nf-core/mhcquant' runs-on: ubuntu-latest steps: - - name: Launch workflow via tower + - name: Launch workflow via Seqera Platform uses: seqeralabs/action-tower-launch@v2 # 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) @@ -33,7 +33,7 @@ jobs: - uses: actions/upload-artifact@v4 with: - name: Tower debug log file + name: Seqera Platform debug log file path: | - tower_action_*.log - tower_action_*.json + seqera_platform_action_*.log + seqera_platform_action_*.json diff --git a/.github/workflows/awstest.yml b/.github/workflows/awstest.yml index ab4fd41a..90a22ffa 100644 --- a/.github/workflows/awstest.yml +++ b/.github/workflows/awstest.yml @@ -5,13 +5,13 @@ name: nf-core AWS test on: workflow_dispatch: jobs: - run-tower: + run-platform: name: Run AWS tests if: github.repository == 'nf-core/mhcquant' runs-on: ubuntu-latest steps: - # Launch workflow using Tower CLI tool action - - name: Launch workflow via tower + # Launch workflow using Seqera Platform CLI tool action + - name: Launch workflow via Seqera Platform uses: seqeralabs/action-tower-launch@v2 with: workspace_id: ${{ secrets.TOWER_WORKSPACE_ID }} @@ -27,7 +27,7 @@ jobs: - uses: actions/upload-artifact@v4 with: - name: Tower debug log file + name: Seqera Platform debug log file path: | - tower_action_*.log - tower_action_*.json + seqera_platform_action_*.log + seqera_platform_action_*.json diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 55b19f19..1a1e6a71 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -28,10 +28,10 @@ jobs: - "latest-everything" steps: - name: Check out pipeline code - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@v2 with: version: "${{ matrix.NXF_VER }}" diff --git a/.github/workflows/download_pipeline.yml b/.github/workflows/download_pipeline.yml index 08622fd5..2d20d644 100644 --- a/.github/workflows/download_pipeline.yml +++ b/.github/workflows/download_pipeline.yml @@ -14,6 +14,8 @@ on: pull_request: types: - opened + - edited + - synchronize branches: - master pull_request_target: @@ -28,11 +30,14 @@ jobs: runs-on: ubuntu-latest steps: - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@v2 - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - name: Disk space cleanup + uses: jlumbroso/free-disk-space@54081f138730dfa15788a46383842cd2f914a1be # v1.3.1 + + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: "3.11" + python-version: "3.12" architecture: "x64" - uses: eWaterCycle/setup-singularity@931d4e31109e875b13309ae1d07c70ca8fbc8537 # v7 with: @@ -65,8 +70,17 @@ jobs: - name: Inspect download run: tree ./${{ env.REPOTITLE_LOWERCASE }} - - name: Run the downloaded pipeline + - name: Run the downloaded pipeline (stub) + id: stub_run_pipeline + continue-on-error: true env: NXF_SINGULARITY_CACHEDIR: ./ NXF_SINGULARITY_HOME_MOUNT: true run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -stub -profile test,singularity --outdir ./results + - name: Run the downloaded pipeline (stub run not supported) + id: run_pipeline + if: ${{ job.steps.stub_run_pipeline.status == failure() }} + env: + NXF_SINGULARITY_CACHEDIR: ./ + NXF_SINGULARITY_HOME_MOUNT: true + run: nextflow run ./${{ env.REPOTITLE_LOWERCASE }}/$( sed 's/\W/_/g' <<< ${{ env.REPO_BRANCH }}) -profile test,singularity --outdir ./results diff --git a/.github/workflows/fix-linting.yml b/.github/workflows/fix-linting.yml index 0ffe23f8..9d17236f 100644 --- a/.github/workflows/fix-linting.yml +++ b/.github/workflows/fix-linting.yml @@ -13,7 +13,7 @@ jobs: runs-on: ubuntu-latest steps: # Use the @nf-core-bot token to check out so we can push later - - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 with: token: ${{ secrets.nf_core_bot_auth_token }} @@ -32,9 +32,9 @@ jobs: GITHUB_TOKEN: ${{ secrets.nf_core_bot_auth_token }} # Install and run pre-commit - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: 3.11 + python-version: "3.12" - name: Install pre-commit run: pip install pre-commit diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index 073e1876..a3fb2541 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -14,12 +14,12 @@ jobs: pre-commit: runs-on: ubuntu-latest steps: - - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + - uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - - name: Set up Python 3.11 - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - name: Set up Python 3.12 + uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: 3.11 + python-version: "3.12" cache: "pip" - name: Install pre-commit @@ -32,14 +32,14 @@ jobs: runs-on: ubuntu-latest steps: - name: Check out pipeline code - uses: actions/checkout@b4ffde65f46336ab88eb53be808477a3936bae11 # v4 + uses: actions/checkout@0ad4b8fadaa221de15dcec353f45205ec38ea70b # v4 - name: Install Nextflow - uses: nf-core/setup-nextflow@v1 + uses: nf-core/setup-nextflow@v2 - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: - python-version: "3.11" + python-version: "3.12" architecture: "x64" - name: Install dependencies @@ -60,7 +60,7 @@ jobs: - name: Upload linting log file artifact if: ${{ always() }} - uses: actions/upload-artifact@5d5d22a31266ced268874388b861e4b58bb5c2f3 # v4 + uses: actions/upload-artifact@65462800fd760344b1a7b4382951275a0abb4808 # v4 with: name: linting-logs path: | diff --git a/.github/workflows/linting_comment.yml b/.github/workflows/linting_comment.yml index b706875f..40acc23f 100644 --- a/.github/workflows/linting_comment.yml +++ b/.github/workflows/linting_comment.yml @@ -11,7 +11,7 @@ jobs: runs-on: ubuntu-latest steps: - name: Download lint results - uses: dawidd6/action-download-artifact@f6b0bace624032e30a85a8fd9c1a7f8f611f5737 # v3 + uses: dawidd6/action-download-artifact@09f2f74827fd3a8607589e5ad7f9398816f540fe # v3 with: workflow: linting.yml workflow_conclusion: completed diff --git a/.github/workflows/release-announcements.yml b/.github/workflows/release-announcements.yml index d468aeaa..03ecfcf7 100644 --- a/.github/workflows/release-announcements.yml +++ b/.github/workflows/release-announcements.yml @@ -12,7 +12,7 @@ jobs: - name: get topics and convert to hashtags id: get_topics run: | - curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ' >> $GITHUB_OUTPUT + echo "topics=$(curl -s https://nf-co.re/pipelines.json | jq -r '.remote_workflows[] | select(.full_name == "${{ github.repository }}") | .topics[]' | awk '{print "#"$0}' | tr '\n' ' ')" >> $GITHUB_OUTPUT - uses: rzr/fediverse-action@master with: @@ -25,13 +25,13 @@ jobs: Please see the changelog: ${{ github.event.release.html_url }} - ${{ steps.get_topics.outputs.GITHUB_OUTPUT }} #nfcore #openscience #nextflow #bioinformatics + ${{ steps.get_topics.outputs.topics }} #nfcore #openscience #nextflow #bioinformatics send-tweet: runs-on: ubuntu-latest steps: - - uses: actions/setup-python@0a5c61591373683505ea898e09a3ea4f39ef2b9c # v5 + - uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: python-version: "3.10" - name: Install dependencies diff --git a/.nf-core.yml b/.nf-core.yml index 3805dc81..d6daa403 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1 +1,2 @@ repository_type: pipeline +nf_core_version: "2.14.0" diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index af57081f..4dc0f1dc 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -3,6 +3,9 @@ repos: rev: "v3.1.0" hooks: - id: prettier + additional_dependencies: + - prettier@3.2.5 + - repo: https://github.com/editorconfig-checker/editorconfig-checker.python rev: "2.7.3" hooks: diff --git a/README.md b/README.md index 89a06640..b2114dac 100644 --- a/README.md +++ b/README.md @@ -13,7 +13,7 @@ [![run with conda](http://img.shields.io/badge/run%20with-conda-3EB049?labelColor=000000&logo=anaconda)](https://docs.conda.io/en/latest/) [![run with docker](https://img.shields.io/badge/run%20with-docker-0db7ed?labelColor=000000&logo=docker)](https://www.docker.com/) [![run with singularity](https://img.shields.io/badge/run%20with-singularity-1d355c.svg?labelColor=000000)](https://sylabs.io/docs/) -[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://tower.nf/launch?pipeline=https://github.com/nf-core/mhcquant) +[![Launch on Seqera Platform](https://img.shields.io/badge/Launch%20%F0%9F%9A%80-Seqera%20Platform-%234256e7)](https://cloud.seqera.io/launch?pipeline=https://github.com/nf-core/mhcquant) [![Get help on Slack](http://img.shields.io/badge/slack-nf--core%20%23mhcquant-4A154B?labelColor=000000&logo=slack)](https://nfcore.slack.com/channels/mhcquant)[![Follow on Twitter](http://img.shields.io/badge/twitter-%40nf__core-1DA1F2?labelColor=000000&logo=twitter)](https://twitter.com/nf_core)[![Follow on Mastodon](https://img.shields.io/badge/mastodon-nf__core-6364ff?labelColor=FFFFFF&logo=mastodon)](https://mstdn.science/@nf_core)[![Watch on YouTube](http://img.shields.io/badge/youtube-nf--core-FF0000?labelColor=000000&logo=youtube)](https://www.youtube.com/c/nf-core) diff --git a/conf/base.config b/conf/base.config index 734583ec..5829bcfc 100644 --- a/conf/base.config +++ b/conf/base.config @@ -59,7 +59,4 @@ process { errorStrategy = 'retry' maxRetries = 2 } - withName:CUSTOM_DUMPSOFTWAREVERSIONS { - cache = false - } } diff --git a/conf/modules.config b/conf/modules.config index e3ea8fa6..d203d2b6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -22,14 +22,6 @@ process { ext.args = '--quiet' } - withName: CUSTOM_DUMPSOFTWAREVERSIONS { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - pattern: '*_versions.yml' - ] - } - withName: 'MULTIQC' { ext.args = { params.multiqc_title ? "--title \"$params.multiqc_title\"" : '' } publishDir = [ diff --git a/conf/test.config b/conf/test.config index 5b332b45..d52d94cb 100644 --- a/conf/test.config +++ b/conf/test.config @@ -22,7 +22,7 @@ params { // 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 - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv' + input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_test_illumina_amplicon.csv' // Genome references genome = 'R64-1-1' diff --git a/conf/test_full.config b/conf/test_full.config index 0158c321..8b2df09c 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -17,7 +17,7 @@ params { // 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 - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/viralrecon/samplesheet/samplesheet_full_illumina_amplicon.csv' + input = params.pipelines_testdata_base_path + 'viralrecon/samplesheet/samplesheet_full_illumina_amplicon.csv' // Genome references genome = 'R64-1-1' diff --git a/docs/usage.md b/docs/usage.md index 7ed35f9c..de77b6e2 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -156,6 +156,8 @@ If `-profile` is not specified, the pipeline will run locally and expect all sof - A generic configuration profile to be used with [Charliecloud](https://hpc.github.io/charliecloud/) - `apptainer` - A generic configuration profile to be used with [Apptainer](https://apptainer.org/) +- `wave` + - A generic configuration profile to enable [Wave](https://seqera.io/wave/) containers. Use together with one of the above (requires Nextflow ` 24.03.0-edge` or later). - `conda` - A generic configuration profile to be used with [Conda](https://conda.io/docs/). Please only use Conda as a last resort i.e. when it's not possible to run the pipeline with Docker, Singularity, Podman, Shifter, Charliecloud, or Apptainer. diff --git a/modules.json b/modules.json index e51f15a0..68c6f0b7 100644 --- a/modules.json +++ b/modules.json @@ -7,7 +7,7 @@ "nf-core": { "fastqc": { "branch": "master", - "git_sha": "f4ae1d942bd50c5c0b9bd2de1393ce38315ba57c", + "git_sha": "285a50500f9e02578d90b3ce6382ea3c30216acd", "installed_by": ["modules"] }, "multiqc": { @@ -26,7 +26,7 @@ }, "utils_nfcore_pipeline": { "branch": "master", - "git_sha": "5caf7640a9ef1d18d765d55339be751bb0969dfa", + "git_sha": "92de218a329bfc9a9033116eb5f65fd270e72ba3", "installed_by": ["subworkflows"] }, "utils_nfvalidation_plugin": { diff --git a/modules/nf-core/fastqc/main.nf b/modules/nf-core/fastqc/main.nf index 9e19a74c..d79f1c86 100644 --- a/modules/nf-core/fastqc/main.nf +++ b/modules/nf-core/fastqc/main.nf @@ -25,6 +25,11 @@ process FASTQC { def old_new_pairs = reads instanceof Path || reads.size() == 1 ? [[ reads, "${prefix}.${reads.extension}" ]] : reads.withIndex().collect { entry, index -> [ entry, "${prefix}_${index + 1}.${entry.extension}" ] } def rename_to = old_new_pairs*.join(' ').join(' ') def renamed_files = old_new_pairs.collect{ old_name, new_name -> new_name }.join(' ') + + def memory_in_mb = MemoryUnit.of("${task.memory}").toUnit('MB') + // FastQC memory value allowed range (100 - 10000) + def fastqc_memory = memory_in_mb > 10000 ? 10000 : (memory_in_mb < 100 ? 100 : memory_in_mb) + """ printf "%s %s\\n" $rename_to | while read old_name new_name; do [ -f "\${new_name}" ] || ln -s \$old_name \$new_name @@ -33,6 +38,7 @@ process FASTQC { fastqc \\ $args \\ --threads $task.cpus \\ + --memory $fastqc_memory \\ $renamed_files cat <<-END_VERSIONS > versions.yml diff --git a/nextflow.config b/nextflow.config index a45afdf0..2611f03d 100644 --- a/nextflow.config +++ b/nextflow.config @@ -16,7 +16,8 @@ params { genome = null igenomes_base = 's3://ngi-igenomes/igenomes/' igenomes_ignore = false - fasta = null// MultiQC options + + // MultiQC options multiqc_config = null multiqc_title = null multiqc_logo = null @@ -24,15 +25,16 @@ params { multiqc_methods_description = null // Boilerplate options - outdir = null - publish_dir_mode = 'copy' - email = null - email_on_fail = null - plaintext_email = false - monochrome_logs = false - hook_url = null - help = false - version = false + outdir = null + publish_dir_mode = 'copy' + email = null + email_on_fail = null + plaintext_email = false + monochrome_logs = false + hook_url = null + help = false + version = false + pipelines_testdata_base_path = 'https://raw.githubusercontent.com/nf-core/test-datasets/' // Config options config_profile_name = null @@ -68,103 +70,109 @@ try { } // Load nf-core/mhcquant custom profiles from different institutions. -// Warning: Uncomment only if a pipeline-specific institutional config already exists on nf-core/configs! -// try { -// includeConfig "${params.custom_config_base}/pipeline/mhcquant.config" -// } catch (Exception e) { -// System.err.println("WARNING: Could not load nf-core/config/mhcquant profiles: ${params.custom_config_base}/pipeline/mhcquant.config") -// } +try { + includeConfig "${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 { - dumpHashes = true - process.beforeScript = 'echo $HOSTNAME' - cleanup = false + dumpHashes = true + process.beforeScript = 'echo $HOSTNAME' + cleanup = false nextflow.enable.configProcessNamesValidation = true } conda { - conda.enabled = true - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - channels = ['conda-forge', 'bioconda', 'defaults'] - apptainer.enabled = false + conda.enabled = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + conda.channels = ['conda-forge', 'bioconda', 'defaults'] + apptainer.enabled = false } mamba { - conda.enabled = true - conda.useMamba = true - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + conda.enabled = true + conda.useMamba = true + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } docker { - docker.enabled = true - conda.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false - docker.runOptions = '-u $(id -u):$(id -g)' + docker.enabled = true + conda.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false + docker.runOptions = '-u $(id -u):$(id -g)' } arm { - docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' + docker.runOptions = '-u $(id -u):$(id -g) --platform=linux/amd64' } singularity { - singularity.enabled = true - singularity.autoMounts = true - conda.enabled = false - docker.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + singularity.enabled = true + singularity.autoMounts = true + conda.enabled = false + docker.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } podman { - podman.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - shifter.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + podman.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + shifter.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } shifter { - shifter.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - charliecloud.enabled = false - apptainer.enabled = false + shifter.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + charliecloud.enabled = false + apptainer.enabled = false } charliecloud { - charliecloud.enabled = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - apptainer.enabled = false + charliecloud.enabled = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + apptainer.enabled = false } apptainer { - apptainer.enabled = true - apptainer.autoMounts = true - conda.enabled = false - docker.enabled = false - singularity.enabled = false - podman.enabled = false - shifter.enabled = false - charliecloud.enabled = false + apptainer.enabled = true + apptainer.autoMounts = true + conda.enabled = false + docker.enabled = false + singularity.enabled = false + podman.enabled = false + shifter.enabled = false + charliecloud.enabled = false + } + wave { + apptainer.ociAutoPull = true + singularity.ociAutoPull = true + wave.enabled = true + wave.freeze = true + wave.strategy = 'conda,container' } gitpod { - executor.name = 'local' - executor.cpus = 4 - executor.memory = 8.GB + executor.name = 'local' + executor.cpus = 4 + executor.memory = 8.GB } test { includeConfig 'conf/test.config' } test_full { includeConfig 'conf/test_full.config' } diff --git a/nextflow_schema.json b/nextflow_schema.json index 72e86f55..1eb78756 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -265,6 +265,13 @@ "description": "Validation of parameters in lenient more.", "hidden": true, "help_text": "Allows string values that are parseable as numbers or booleans. For further information see [JSONSchema docs](https://github.com/everit-org/json-schema#lenient-mode)." + }, + "pipelines_testdata_base_path": { + "type": "string", + "fa_icon": "far fa-check-circle", + "description": "Base URL or local path to location of pipeline test dataset files", + "default": "https://raw.githubusercontent.com/nf-core/test-datasets/", + "hidden": true } } } diff --git a/pyproject.toml b/pyproject.toml deleted file mode 100644 index 56110621..00000000 --- a/pyproject.toml +++ /dev/null @@ -1,15 +0,0 @@ -# Config file for Python. Mostly used to configure linting of bin/*.py with Ruff. -# Should be kept the same as nf-core/tools to avoid fighting with template synchronisation. -[tool.ruff] -line-length = 120 -target-version = "py38" -cache-dir = "~/.cache/ruff" - -[tool.ruff.lint] -select = ["I", "E1", "E4", "E7", "E9", "F", "UP", "N"] - -[tool.ruff.lint.isort] -known-first-party = ["nf_core"] - -[tool.ruff.lint.per-file-ignores] -"__init__.py" = ["E402", "F401"] diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index 6ca2c8cd..b7df5f2a 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -140,6 +140,10 @@ workflow PIPELINE_COMPLETION { imNotification(summary_params, hook_url) } } + + workflow.onError { + log.error "Pipeline failed. Please refer to troubleshooting docs: https://nf-co.re/docs/usage/troubleshooting" + } } /* @@ -230,8 +234,16 @@ def methodsDescriptionText(mqc_methods_yaml) { meta["manifest_map"] = workflow.manifest.toMap() // Pipeline DOI - meta["doi_text"] = meta.manifest_map.doi ? "(doi: ${meta.manifest_map.doi})" : "" - meta["nodoi_text"] = meta.manifest_map.doi ? "": "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " + if (meta.manifest_map.doi) { + // Using a loop to handle multiple DOIs + // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers + // Removing ` ` since the manifest.doi is a string and not a proper list + def temp_doi_ref = "" + String[] manifest_doi = meta.manifest_map.doi.tokenize(",") + for (String doi_ref: manifest_doi) temp_doi_ref += "(doi: ${doi_ref.replace("https://doi.org/", "").replace(" ", "")}), " + meta["doi_text"] = temp_doi_ref.substring(0, temp_doi_ref.length() - 2) + } else meta["doi_text"] = "" + meta["nodoi_text"] = meta.manifest_map.doi ? "" : "
  • If available, make sure to update the text to include the Zenodo DOI of version of the pipeline used.
    • " // Tool references meta["tool_citations"] = "" diff --git a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf index a8b55d6f..14558c39 100644 --- a/subworkflows/nf-core/utils_nfcore_pipeline/main.nf +++ b/subworkflows/nf-core/utils_nfcore_pipeline/main.nf @@ -65,9 +65,15 @@ def checkProfileProvided(nextflow_cli_args) { // Citation string for pipeline // def workflowCitation() { + def temp_doi_ref = "" + String[] manifest_doi = workflow.manifest.doi.tokenize(",") + // Using a loop to handle multiple DOIs + // Removing `https://doi.org/` to handle pipelines using DOIs vs DOI resolvers + // Removing ` ` since the manifest.doi is a string and not a proper list + for (String doi_ref: manifest_doi) temp_doi_ref += " https://doi.org/${doi_ref.replace('https://doi.org/', '').replace(' ', '')}\n" return "If you use ${workflow.manifest.name} for your analysis please cite:\n\n" + "* The pipeline\n" + - " ${workflow.manifest.doi}\n\n" + + temp_doi_ref + "\n" + "* The nf-core framework\n" + " https://doi.org/10.1038/s41587-020-0439-x\n\n" + "* Software dependencies\n" + diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index ee72e855..8b9abff9 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -40,22 +40,44 @@ workflow MHCQUANT { // Collate and save software versions // softwareVersionsToYAML(ch_versions) - .collectFile(storeDir: "${params.outdir}/pipeline_info", name: 'nf_core_pipeline_software_mqc_versions.yml', sort: true, newLine: true) - .set { ch_collated_versions } + .collectFile( + storeDir: "${params.outdir}/pipeline_info", + name: 'nf_core_pipeline_software_mqc_versions.yml', + sort: true, + newLine: true + ).set { ch_collated_versions } // // MODULE: MultiQC // - ch_multiqc_config = Channel.fromPath("$projectDir/assets/multiqc_config.yml", checkIfExists: true) - ch_multiqc_custom_config = params.multiqc_config ? Channel.fromPath(params.multiqc_config, checkIfExists: true) : Channel.empty() - ch_multiqc_logo = params.multiqc_logo ? Channel.fromPath(params.multiqc_logo, checkIfExists: true) : Channel.empty() - summary_params = paramsSummaryMap(workflow, parameters_schema: "nextflow_schema.json") - ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) - ch_multiqc_custom_methods_description = params.multiqc_methods_description ? file(params.multiqc_methods_description, checkIfExists: true) : file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) - ch_methods_description = Channel.value(methodsDescriptionText(ch_multiqc_custom_methods_description)) - ch_multiqc_files = ch_multiqc_files.mix(ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) - ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) - ch_multiqc_files = ch_multiqc_files.mix(ch_methods_description.collectFile(name: 'methods_description_mqc.yaml', sort: false)) + ch_multiqc_config = Channel.fromPath( + "$projectDir/assets/multiqc_config.yml", checkIfExists: true) + ch_multiqc_custom_config = params.multiqc_config ? + Channel.fromPath(params.multiqc_config, checkIfExists: true) : + Channel.empty() + ch_multiqc_logo = params.multiqc_logo ? + Channel.fromPath(params.multiqc_logo, checkIfExists: true) : + Channel.empty() + + summary_params = paramsSummaryMap( + workflow, parameters_schema: "nextflow_schema.json") + ch_workflow_summary = Channel.value(paramsSummaryMultiqc(summary_params)) + + ch_multiqc_custom_methods_description = params.multiqc_methods_description ? + file(params.multiqc_methods_description, checkIfExists: true) : + file("$projectDir/assets/methods_description_template.yml", checkIfExists: true) + ch_methods_description = Channel.value( + methodsDescriptionText(ch_multiqc_custom_methods_description)) + + ch_multiqc_files = ch_multiqc_files.mix( + ch_workflow_summary.collectFile(name: 'workflow_summary_mqc.yaml')) + ch_multiqc_files = ch_multiqc_files.mix(ch_collated_versions) + ch_multiqc_files = ch_multiqc_files.mix( + ch_methods_description.collectFile( + name: 'methods_description_mqc.yaml', + sort: true + ) + ) MULTIQC ( ch_multiqc_files.collect(), From 6d555753bf7d96a17e232af1274e5c268125a112 Mon Sep 17 00:00:00 2001 From: nf-core-bot Date: Thu, 9 May 2024 11:42:07 +0000 Subject: [PATCH 081/117] Template update for nf-core/tools version 2.14.1 --- .github/workflows/linting.yml | 1 - .nf-core.yml | 2 +- 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/.github/workflows/linting.yml b/.github/workflows/linting.yml index a3fb2541..1fcafe88 100644 --- a/.github/workflows/linting.yml +++ b/.github/workflows/linting.yml @@ -20,7 +20,6 @@ jobs: uses: actions/setup-python@82c7e631bb3cdc910f68e0081d67478d79c6982d # v5 with: python-version: "3.12" - cache: "pip" - name: Install pre-commit run: pip install pre-commit diff --git a/.nf-core.yml b/.nf-core.yml index d6daa403..e0b85a77 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,2 +1,2 @@ repository_type: pipeline -nf_core_version: "2.14.0" +nf_core_version: "2.14.1" From 27ee18d9c6707af5e14ea293cadc555094562dc3 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 10 May 2024 10:37:39 +0000 Subject: [PATCH 082/117] fix nf-core lint --- conf/base.config | 3 --- conf/modules.config | 8 -------- 2 files changed, 11 deletions(-) diff --git a/conf/base.config b/conf/base.config index 50cc36c6..567d95ee 100644 --- a/conf/base.config +++ b/conf/base.config @@ -53,9 +53,6 @@ process { errorStrategy = 'retry' maxRetries = 2 } - withName:CUSTOM_DUMPSOFTWAREVERSIONS { - cache = false - } withName:TDF2MZML { cpus = { check_max( 1 * task.attempt, 'cpus' ) } memory = { check_max( 10.GB * task.attempt, 'memory' ) } diff --git a/conf/modules.config b/conf/modules.config index 0e996876..44b08b64 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -175,14 +175,6 @@ process { process { - withName: SAMPLESHEET_CHECK { - publishDir = [ - path: { "${params.outdir}/pipeline_info" }, - mode: params.publish_dir_mode, - saveAs: { filename -> filename.equals('versions.yml') ? null : filename } - ] - } - withName: 'TDF2MZML' { publishDir = [ enabled: false From ef44bdd725654920d04bde63ff34de76d8585cd9 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 10 May 2024 10:49:03 +0000 Subject: [PATCH 083/117] increment changelog --- CHANGELOG.md | 1 + 1 file changed, 1 insertion(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index f61f05c7..ea443d4d 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -19,6 +19,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Added nf-core modules [#310](https://github.com/nf-core/mhcquant/pull/310) - Template update 2.13 [#311](https://github.com/nf-core/mhcquant/pull/311) - Template update 2.13.1 [#313](https://github.com/nf-core/mhcquant/pull/313) +- Template update 2.14.1 [#320](https://github.com/nf-core/mhcquant/pull/320) ### `Deprecated` From 003228edbceddbdb443e11a633a62d11a2696486 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Sun, 12 May 2024 17:46:19 +0000 Subject: [PATCH 084/117] remove erroneus subworkflows predict_class1/2 and refine_fdr and corresponding modules and scripts --- bin/markdown_to_html.py | 108 ---- ...mhcflurry_neoepitope_binding_prediction.py | 59 --- bin/mhcflurry_predict_mztab.py | 81 --- bin/mhcflurry_predict_mztab_for_filtering.py | 83 --- bin/mhcnuggets_predict_peptides.py | 192 ------- bin/postprocess_neoepitopes_mhcnuggets.py | 56 --- bin/postprocess_peptides_mhcnuggets.py | 56 --- bin/preprocess_neoepitopes_mhcnuggets.py | 57 --- bin/preprocess_peptides_mhcnuggets.py | 64 --- bin/resolve_neoepitopes.py | 177 ------- bin/variants2fasta.py | 276 ---------- bin/vcf_neoepitope_predictor.py | 472 ------------------ bin/vcf_reader.py | 281 ----------- modules/local/generate_proteins_from_vcf.nf | 37 -- .../mhcflurry_predictneoepitopesclass1.nf | 32 -- .../local/mhcflurry_predictpeptidesclass1.nf | 34 -- modules/local/mhcflurry_predictpsms.nf | 35 -- .../local/mhcnuggets_neoepitopesclass2post.nf | 30 -- .../local/mhcnuggets_neoepitopesclass2pre.nf | 33 -- .../local/mhcnuggets_peptidesclass2post.nf | 33 -- modules/local/mhcnuggets_peptidesclass2pre.nf | 33 -- .../mhcnuggets_predictneoepitopesclass2.nf | 33 -- .../local/mhcnuggets_predictpeptidesclass2.nf | 35 -- modules/local/predict_possible_neoepitopes.nf | 41 -- modules/local/resolve_found_neoepitopes.nf | 36 -- subworkflows/local/include_proteins.nf | 36 -- subworkflows/local/predict_class1.nf | 47 -- subworkflows/local/predict_class2.nf | 65 --- subworkflows/local/refine_fdr.nf | 52 -- 29 files changed, 2574 deletions(-) delete mode 100755 bin/markdown_to_html.py delete mode 100755 bin/mhcflurry_neoepitope_binding_prediction.py delete mode 100755 bin/mhcflurry_predict_mztab.py delete mode 100755 bin/mhcflurry_predict_mztab_for_filtering.py delete mode 100755 bin/mhcnuggets_predict_peptides.py delete mode 100755 bin/postprocess_neoepitopes_mhcnuggets.py delete mode 100755 bin/postprocess_peptides_mhcnuggets.py delete mode 100755 bin/preprocess_neoepitopes_mhcnuggets.py delete mode 100755 bin/preprocess_peptides_mhcnuggets.py delete mode 100755 bin/resolve_neoepitopes.py delete mode 100755 bin/variants2fasta.py delete mode 100755 bin/vcf_neoepitope_predictor.py delete mode 100755 bin/vcf_reader.py delete mode 100644 modules/local/generate_proteins_from_vcf.nf delete mode 100644 modules/local/mhcflurry_predictneoepitopesclass1.nf delete mode 100644 modules/local/mhcflurry_predictpeptidesclass1.nf delete mode 100644 modules/local/mhcflurry_predictpsms.nf delete mode 100644 modules/local/mhcnuggets_neoepitopesclass2post.nf delete mode 100644 modules/local/mhcnuggets_neoepitopesclass2pre.nf delete mode 100644 modules/local/mhcnuggets_peptidesclass2post.nf delete mode 100644 modules/local/mhcnuggets_peptidesclass2pre.nf delete mode 100644 modules/local/mhcnuggets_predictneoepitopesclass2.nf delete mode 100644 modules/local/mhcnuggets_predictpeptidesclass2.nf delete mode 100644 modules/local/predict_possible_neoepitopes.nf delete mode 100644 modules/local/resolve_found_neoepitopes.nf delete mode 100644 subworkflows/local/include_proteins.nf delete mode 100644 subworkflows/local/predict_class1.nf delete mode 100644 subworkflows/local/predict_class2.nf delete mode 100644 subworkflows/local/refine_fdr.nf diff --git a/bin/markdown_to_html.py b/bin/markdown_to_html.py deleted file mode 100755 index 168daee6..00000000 --- a/bin/markdown_to_html.py +++ /dev/null @@ -1,108 +0,0 @@ -#!/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/bin/mhcflurry_neoepitope_binding_prediction.py b/bin/mhcflurry_neoepitope_binding_prediction.py deleted file mode 100755 index 31dd403a..00000000 --- a/bin/mhcflurry_neoepitope_binding_prediction.py +++ /dev/null @@ -1,59 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -import pandas as pd -import numpy as np -import logging -import sys - -from mhcflurry import Class1AffinityPredictor - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("Neoepitope Binding Prediction") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - -# List of alleles supported by mhcflurry -supported_alleles = ( - "A*01:01,A*02:01,A*02:02,A*02:03,A*02:05,A*02:06,A*02:07,A*02:11,A*02:12,A*02:16,A*02:17,A*02:19," - "A*02:50,A*03:01,A*11:01,A*23:01,A*24:02,A*24:03,A*25:01,A*26:01,A*26:02,A*26:03,A*29:02,A*30:01," - "A*30:02,A*31:01,A*32:01,A*33:01,A*66:01,A*68:01,A*68:02,A*68:23,A*69:01,A*80:01,B*07:01,B*07:02," - "B*08:01,B*08:02,B*08:03,B*14:02,B*15:01,B*15:02,B*15:03,B*15:09,B*15:17,B*18:01,B*27:02,B*27:03," - "B*27:04,B*27:05,B*27:06,B*35:01,B*35:03,B*37:01,B*38:01,B*39:01,B*39:06,B*40:01,B*40:02,B*42:01," - "B*44:02,B*44:03,B*45:01,B*46:01,B*48:01,B*51:01,B*53:01,B*54:01,B*57:01,B*58:01,B*83:01,C*03:03," - "C*04:01,C*05:01,C*06:02,C*07:02,C*08:02,C*12:03,C*14:02,C*15:02".split(",") -) - -# read provided allotypes -alleles = sys.argv[-3].split(";") - -# extract and verify alleles -unsupported_alleles = [a for a in alleles if a not in supported_alleles] -alleles = [a for a in alleles if a in supported_alleles] - -if unsupported_alleles: - for allele in unsupported_alleles: - LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") -if not alleles: - LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") - -flatten = lambda l: [item for sublist in l for item in sublist] -# read identified peptides -neoepitopes = [line.rstrip("\n").strip().split(",") for line in open(sys.argv[-2])][1:] -neoepitopes = flatten(neoepitopes) -seqs_to_geneID = dict(zip(neoepitopes[::2], neoepitopes[1::2])) - -if len(seqs_to_geneID) > 0: - # call mhcflurry - for allele in alleles: - predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_to_geneID.keys()) - df_pred.insert(1, "geneID", pd.Series(np.array(seqs_to_geneID.values()))) - df_pred.to_csv(allele + "_" + sys.argv[-1]) -else: - op = open(sys.argv[-1], "w") - op.close() diff --git a/bin/mhcflurry_predict_mztab.py b/bin/mhcflurry_predict_mztab.py deleted file mode 100755 index a2b165b8..00000000 --- a/bin/mhcflurry_predict_mztab.py +++ /dev/null @@ -1,81 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -import argparse -import logging -import pandas as pd -import numpy as np -import sys - -from collections import defaultdict -from mhcflurry import Class1AffinityPredictor - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("MHCFlurry Predict mztab") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def parse_mztab(identified_peptides_file): - """ - parses an mztab file and returns all identified proteins - :param identified_peptides_file: path to the mztab file - :return: identified proteins - """ - mztab = open(identified_peptides_file) - mztab_read = mztab.readlines() - mztab.close() - - seq_geneIDs = defaultdict(str) - for line in mztab_read: - if line.startswith("PEP"): - content = line.split("\t") - seq = content[1] - geneID = content[2] - if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: - seq_geneIDs[seq] = geneID - - return seq_geneIDs - - -# List of alleles supported by mhcflurry -supported_alleles = ( - "A*01:01,A*02:01,A*02:02,A*02:03,A*02:05,A*02:06,A*02:07,A*02:11,A*02:12,A*02:16,A*02:17,A*02:19," - "A*02:50,A*03:01,A*11:01,A*23:01,A*24:02,A*24:03,A*25:01,A*26:01,A*26:02,A*26:03,A*29:02,A*30:01," - "A*30:02,A*31:01,A*32:01,A*33:01,A*66:01,A*68:01,A*68:02,A*68:23,A*69:01,A*80:01,B*07:01,B*07:02," - "B*08:01,B*08:02,B*08:03,B*14:02,B*15:01,B*15:02,B*15:03,B*15:09,B*15:17,B*18:01,B*27:02,B*27:03," - "B*27:04,B*27:05,B*27:06,B*35:01,B*35:03,B*37:01,B*38:01,B*39:01,B*39:06,B*40:01,B*40:02,B*42:01," - "B*44:02,B*44:03,B*45:01,B*46:01,B*48:01,B*51:01,B*53:01,B*54:01,B*57:01,B*58:01,B*83:01,C*03:03," - "C*04:01,C*05:01,C*06:02,C*07:02,C*08:02,C*12:03,C*14:02,C*15:02".split(",") -) - -# read provided allotypes -alleles = sys.argv[-3].split(";") - -# extract and verify alleles -unsupported_alleles = [a for a in alleles if a not in supported_alleles] -alleles = [a for a in alleles if a in supported_alleles] - -if unsupported_alleles: - for allele in unsupported_alleles: - LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") -if not alleles: - LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") - -# read identified peptides -seqs_to_geneID = parse_mztab(sys.argv[-2]) - -if len(seqs_to_geneID) > 0: - # call mhcflurry - for allele in alleles: - predictor = Class1AffinityPredictor.load() - df_pred = predictor.predict_to_dataframe(allele=allele, peptides=seqs_to_geneID.keys()) - df_pred.insert(1, "geneID", pd.Series(np.array(seqs_to_geneID.values()))) - df_pred.to_csv(allele + "_" + sys.argv[-1]) -else: - op = open(sys.argv[-1], "w") - op.close() diff --git a/bin/mhcflurry_predict_mztab_for_filtering.py b/bin/mhcflurry_predict_mztab_for_filtering.py deleted file mode 100755 index f5bd9e51..00000000 --- a/bin/mhcflurry_predict_mztab_for_filtering.py +++ /dev/null @@ -1,83 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -from mhcflurry import Class1AffinityPredictor -import logging -import sys - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("MHCFlurry Predict mztab for filtering") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - -# List of alleles supported by mhclurry -supported_alleles = ( - "A*01:01,A*02:01,A*02:02,A*02:03,A*02:05,A*02:06,A*02:07,A*02:11,A*02:12,A*02:16,A*02:17,A*02:19," - "A*02:50,A*03:01,A*11:01,A*23:01,A*24:02,A*24:03,A*25:01,A*26:01,A*26:02,A*26:03,A*29:02,A*30:01," - "A*30:02,A*31:01,A*32:01,A*33:01,A*66:01,A*68:01,A*68:02,A*68:23,A*69:01,A*80:01,B*07:01,B*07:02," - "B*08:01,B*08:02,B*08:03,B*14:02,B*15:01,B*15:02,B*15:03,B*15:09,B*15:17,B*18:01,B*27:02,B*27:03," - "B*27:04,B*27:05,B*27:06,B*35:01,B*35:03,B*37:01,B*38:01,B*39:01,B*39:06,B*40:01,B*40:02,B*42:01," - "B*44:02,B*44:03,B*45:01,B*46:01,B*48:01,B*51:01,B*53:01,B*54:01,B*57:01,B*58:01,B*83:01,C*03:03," - "C*04:01,C*05:01,C*06:02,C*07:02,C*08:02,C*12:03,C*14:02,C*15:02".split(",") -) - -# read provided allotypes -print(sys.argv[-4]) -alleles = sys.argv[-4].split(";") -print(alleles) - -# extract and verify alleles -unsupported_alleles = [a for a in alleles if a not in supported_alleles] -alleles = [a for a in alleles if a in supported_alleles] - -if unsupported_alleles: - for allele in unsupported_alleles: - LOG.warning("Allele: " + allele + " is not supported by MHCFlurry!") -if not alleles: - LOG.warning("Submitted alleles are not supported or formatting of input.tsv is not correct!") - - -# read identified peptides with q-value < threshold -mztab = open(sys.argv[-3]) -mztab_read = mztab.readlines() -mztab.close() -seqs = [l.split()[1] for l in mztab_read if l.startswith("PSM")] -seqs_new_smaller_qval = list(set(seqs)) - -# read all remaining peptides with q-value > threshold -mztab = open(sys.argv[-2]) -mztab_read = mztab.readlines() -mztab.close() -seqs = [l.split()[1] for l in mztab_read if l.startswith("PSM") if l.split()[1] not in seqs_new_smaller_qval] -seqs_new_greater_qval = list(set(seqs)) -seqs_new_greater_qval = [ - s - for s in seqs_new_greater_qval - if 7 < len(s) < 13 and not "U" in s and not "X" in s and not "Z" in s and not "J" in s and not "B" in s -] - -# call mhcflurry -# 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) - 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() - -# merge sequence lists and append decoys -seqs_new_all = list(set(seqs_new_smaller_qval + seqs_filtered)) -seqs_new_all = seqs_new_all + [s[::-1] for s in seqs_new_all] - -# write idXML for filtering -op = open(sys.argv[-1], "w") -op.write('' + "\n") -for pep in seqs_new_all: - op.write("\t\t\t" + '' + "\n") - op.write("\t\t\t" + "" + "\n") -op.write("" + "\n") -op.close() diff --git a/bin/mhcnuggets_predict_peptides.py b/bin/mhcnuggets_predict_peptides.py deleted file mode 100755 index 724e89b3..00000000 --- a/bin/mhcnuggets_predict_peptides.py +++ /dev/null @@ -1,192 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -from mhcnuggets.src.predict import predict -import argparse -import logging -import sys - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("MHCNuggets Predict Peptides") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - -supported_alleles_class_2 = [ - "HLA-DPA1*01:03-DPB1*02:01", - "HLA-DPA1*01:03-DPB1*03:01", - "HLA-DPA1*01:03-DPB1*04:01", - "HLA-DPA1*01:03-DPB1*04:02", - "HLA-DPA1*02:01-DPB1*01:01", - "HLA-DPA1*02:01-DPB1*05:01", - "HLA-DPA1*02:02-DPB1*05:01", - "HLA-DPA1*03:01-DPB1*04:02", - "HLA-DPB1*01:01", - "HLA-DPB1*02:01", - "HLA-DPB1*03:01", - "HLA-DPB1*04:01", - "HLA-DPB1*04:02", - "HLA-DPB1*05:01", - "HLA-DPB1*09:01", - "HLA-DPB1*11:01", - "HLA-DPB1*14:01", - "HLA-DPB1*20:01", - "HLA-DQA1*01:01", - "HLA-DQA1*01:01-DQB1*05:01", - "HLA-DQA1*01:01-DQB1*05:03", - "HLA-DQA1*01:02", - "HLA-DQA1*01:02-DQB1*05:01", - "HLA-DQA1*01:02-DQB1*05:02", - "HLA-DQA1*01:02-DQB1*06:02", - "HLA-DQA1*01:02-DQB1*06:04", - "HLA-DQA1*01:03-DQB1*03:02", - "HLA-DQA1*01:03-DQB1*06:01", - "HLA-DQA1*01:03-DQB1*06:03", - "HLA-DQA1*01:04-DQB1*05:03", - "HLA-DQA1*02:01-DQB1*02:01", - "HLA-DQA1*02:01-DQB1*02:02", - "HLA-DQA1*02:01-DQB1*03:01", - "HLA-DQA1*02:01-DQB1*03:03", - "HLA-DQA1*02:01-DQB1*04:02", - "HLA-DQA1*03:01", - "HLA-DQA1*03:01-DQB1*02:01", - "HLA-DQA1*03:01-DQB1*03:01", - "HLA-DQA1*03:01-DQB1*03:02", - "HLA-DQA1*03:01-DQB1*04:01", - "HLA-DQA1*03:02-DQB1*03:01", - "HLA-DQA1*03:02-DQB1*03:03", - "HLA-DQA1*03:02-DQB1*04:01", - "HLA-DQA1*03:03-DQB1*04:02", - "HLA-DQA1*04:01-DQB1*04:02", - "HLA-DQA1*05:01", - "HLA-DQA1*05:01-DQB1*02:01", - "HLA-DQA1*05:01-DQB1*03:01", - "HLA-DQA1*05:01-DQB1*03:02", - "HLA-DQA1*05:01-DQB1*03:03", - "HLA-DQA1*05:01-DQB1*04:02", - "HLA-DQA1*05:05-DQB1*03:01", - "HLA-DQA1*06:01-DQB1*04:02", - "HLA-DQB1*02:01", - "HLA-DQB1*02:02", - "HLA-DQB1*03:01", - "HLA-DQB1*03:02", - "HLA-DQB1*03:19", - "HLA-DQB1*04:02", - "HLA-DQB1*05:01", - "HLA-DQB1*05:02", - "HLA-DQB1*05:03", - "HLA-DQB1*06:02", - "HLA-DQB1*06:03", - "HLA-DQB1*06:04", - "HLA-DRA0*10:1-DRB1*01:01", - "HLA-DRA0*10:1-DRB1*03:01", - "HLA-DRA0*10:1-DRB1*04:01", - "HLA-DRA0*10:1-DRB1*04:04", - "HLA-DRA0*10:1-DRB1*07:01", - "HLA-DRA0*10:1-DRB1*08:01", - "HLA-DRA0*10:1-DRB1*09:01", - "HLA-DRA0*10:1-DRB1*11:01", - "HLA-DRA0*10:1-DRB1*13:01", - "HLA-DRA0*10:1-DRB1*14:54", - "HLA-DRA0*10:1-DRB1*15:01", - "HLA-DRA0*10:1-DRB3*01:01", - "HLA-DRA0*10:1-DRB3*02:02", - "HLA-DRA0*10:1-DRB3*03:01", - "HLA-DRA0*10:1-DRB4*01:03", - "HLA-DRA0*10:1-DRB5*01:01", - "HLA-DRB1*01:01", - "HLA-DRB1*01:02", - "HLA-DRB1*01:03", - "HLA-DRB1*03:01", - "HLA-DRB1*03:02", - "HLA-DRB1*03:03", - "HLA-DRB1*03:04", - "HLA-DRB1*03:05", - "HLA-DRB1*04:01", - "HLA-DRB1*04:02", - "HLA-DRB1*04:03", - "HLA-DRB1*04:04", - "HLA-DRB1*04:05", - "HLA-DRB1*04:06", - "HLA-DRB1*04:07", - "HLA-DRB1*04:11", - "HLA-DRB1*07:01", - "HLA-DRB1*08:01", - "HLA-DRB1*08:02", - "HLA-DRB1*08:03", - "HLA-DRB1*08:04", - "HLA-DRB1*09:01", - "HLA-DRB1*10:01", - "HLA-DRB1*11:01", - "HLA-DRB1*11:02", - "HLA-DRB1*11:03", - "HLA-DRB1*11:04", - "HLA-DRB1*12:01", - "HLA-DRB1*12:02", - "HLA-DRB1*13:01", - "HLA-DRB1*13:02", - "HLA-DRB1*13:03", - "HLA-DRB1*13:04", - "HLA-DRB1*13:05", - "HLA-DRB1*14:01", - "HLA-DRB1*14:02", - "HLA-DRB1*15:01", - "HLA-DRB1*15:02", - "HLA-DRB1*15:03", - "HLA-DRB1*16:01", - "HLA-DRB1*16:02", - "HLA-DRB3*01:01", - "HLA-DRB3*02:02", - "HLA-DRB3*03:01", - "HLA-DRB4*01:01", - "HLA-DRB4*01:03", - "HLA-DRB5*01:01", - "HLA-DRB5*01:02", -] - -flatten = lambda l: [item for sublist in l for item in sublist] - - -def convert_alleles_mhcnuggets_format(alleles): - return [allele.replace("*", "") for allele in alleles] - - -def parse_alleles(allele_input): - alleles = allele_input.split(";") - supp_alleles = convert_alleles_mhcnuggets_format(list(set(alleles).intersection(supported_alleles_class_2))) - - return supp_alleles - - -def main(): - model = argparse.ArgumentParser(description="MHCNuggets binding prediction") - - model.add_argument("-p", "--peptides", type=str, help="mhcnuggets input") - - model.add_argument("-a", "--alleles", type=str, help="class 2 alleles") - - model.add_argument("-o", "--output", type=str, help="mhcnuggets output") - - args = model.parse_args() - - if open(args.peptides).readlines() != []: - supp_alleles = parse_alleles(args.alleles) - - for allele in supp_alleles: - predict( - class_="II", - peptides_path=args.peptides, - mhc=allele, - output=allele + args.output, - ) - - else: - op = open("predicted_neoepitopes_class_2", "w") - op.close() - - -if __name__ == "__main__": - main() diff --git a/bin/postprocess_neoepitopes_mhcnuggets.py b/bin/postprocess_neoepitopes_mhcnuggets.py deleted file mode 100755 index 5e4e0acc..00000000 --- a/bin/postprocess_neoepitopes_mhcnuggets.py +++ /dev/null @@ -1,56 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -import argparse -import sys -import logging -from collections import defaultdict - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("Postprocess Neoepitopes MHCNuggets") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def main(): - model = argparse.ArgumentParser(description="Postprocess Neoepitopes predicted by MHCNuggets") - - model.add_argument("-i", "--input", type=str, nargs="*", help="predicted class 2 neoepitopes") - - model.add_argument("-n", "--neoepitopes", type=str, help="neoepitopes file") - - args = model.parse_args() - - neoepitope_to_geneID = defaultdict() - with open(args.neoepitopes, "r") as f: - # skip header - f.readline() - for line in f: - split = line.split(",") - neoepitope_to_geneID[split[0]] = split[1] - - for prediction in args.input: - neoepitope_to_geneID_ic50 = defaultdict() - - with open(prediction, "r") as f: - # skip header - f.readline() - for line in f: - split = line.split(",") - neoepitope = split[0].strip() - geneID = neoepitope_to_geneID[neoepitope].strip() - ic50 = split[1].strip() - neoepitope_to_geneID_ic50[neoepitope] = (geneID, ic50) - - with open(prediction + ".csv", "w") as f: - f.write("peptide,geneID,ic50\n") - for neoepitope, pair in neoepitope_to_geneID_ic50.items(): - f.write(neoepitope + "," + pair[0] + "," + pair[1] + "\n") - - -if __name__ == "__main__": - main() diff --git a/bin/postprocess_peptides_mhcnuggets.py b/bin/postprocess_peptides_mhcnuggets.py deleted file mode 100755 index 68154f9c..00000000 --- a/bin/postprocess_peptides_mhcnuggets.py +++ /dev/null @@ -1,56 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -import argparse -import sys -import logging -from collections import defaultdict - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("Postprocess Peptides MHCNuggets") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def main(): - model = argparse.ArgumentParser(description="Postprocess Neoepitopes predicted by MHCNuggets") - - model.add_argument("-i", "--input", type=str, nargs="*", help="predicted class 2 peptides") - - model.add_argument("-p", "--peptides_seq_ID", type=str, help="peptides to seq_ID csv file") - - model.add_argument("-o", "--output", type=str, help="output file name") - - args = model.parse_args() - - peptide_to_geneID = defaultdict() - with open(args.peptides_seq_ID, "r") as f: - for line in f: - split = line.split(",") - peptide_to_geneID[split[0]] = split[1] - - for prediction in args.input: - peptide_to_geneID_ic50 = defaultdict() - - with open(prediction, "r") as f: - # skip header - f.readline() - for line in f: - split = line.split(",") - peptide = split[0].strip() - geneID = peptide_to_geneID[peptide].strip() - ic50 = split[1].strip() - peptide_to_geneID_ic50[peptide] = (geneID, ic50) - - with open(args.output, "w") as f: - f.write("peptide,geneID,ic50\n") - for peptide, pair in peptide_to_geneID_ic50.items(): - f.write(peptide + "," + pair[0] + "," + pair[1] + "\n") - - -if __name__ == "__main__": - main() diff --git a/bin/preprocess_neoepitopes_mhcnuggets.py b/bin/preprocess_neoepitopes_mhcnuggets.py deleted file mode 100755 index d454d1c2..00000000 --- a/bin/preprocess_neoepitopes_mhcnuggets.py +++ /dev/null @@ -1,57 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -import argparse -import logging -import sys - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("Preprocess Neoepitopes MHCNuggets") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def parse_neoepitopes(filepath): - with open(filepath, "r") as f: - # parse and remove the header - lines = f.read().split("\n")[1:] - # filter any leftover empty lines - lines = filter(lambda x: len(x) > 0, lines) - lines = [elem.split(",")[0] for elem in lines] - - return lines - - -def write_neoepitopes(neoepitopes, filepath): - with open(filepath, "w") as f: - for neoepitope in neoepitopes: - if neoepitope == neoepitopes[-1]: - f.write(neoepitope) - else: - f.write(neoepitope + "\n") - - -def main(): - model = argparse.ArgumentParser(description="Neoepitope preprocessing for mhcnuggets") - - model.add_argument("-n", "--neoepitopes", type=str, help="neoepitopes input file") - - model.add_argument( - "-o", - "--output", - type=str, - help="preprocess neoepitope file for subsequent mhcnuggets prediction", - ) - - args = model.parse_args() - - neoepitopes = parse_neoepitopes(args.neoepitopes) - write_neoepitopes(neoepitopes, args.output) - - -if __name__ == "__main__": - main() diff --git a/bin/preprocess_peptides_mhcnuggets.py b/bin/preprocess_peptides_mhcnuggets.py deleted file mode 100755 index f67d1b34..00000000 --- a/bin/preprocess_peptides_mhcnuggets.py +++ /dev/null @@ -1,64 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -import argparse -import logging -import sys -from collections import defaultdict - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("Preprocess Peptides MHCNuggets") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def parse_mztab(identified_peptides_file): - """ - parses an mztab file and returns all identified proteins - :param identified_peptides_file: path to the mztab file - :return: identified proteins - """ - mztab = open(identified_peptides_file) - mztab_read = mztab.readlines() - mztab.close() - - seq_geneIDs = defaultdict(str) - for line in mztab_read: - if line.startswith("PEP"): - content = line.split("\t") - seq = content[1] - geneID = content[2] - if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: - seq_geneIDs[seq] = geneID - - return seq_geneIDs - - -def main(): - model = argparse.ArgumentParser(description="MHCNuggets binding prediction") - - model.add_argument("-m", "--mztab", type=str, help="mztab file") - - model.add_argument("-o", "--output", type=str, help="preprocessed ") - - args = model.parse_args() - - seq_to_geneIDs = parse_mztab(args.mztab) - - # write just peptides new line formatted - with open(args.output, "w") as f: - for protein in seq_to_geneIDs.keys(): - f.write(protein + "\n") - - # write seq to geneID in a suitable format (csv?) - with open("peptide_to_geneID", "w") as f: - for protein, geneID in seq_to_geneIDs.items(): - f.write(protein + "," + geneID + "\n") - - -if __name__ == "__main__": - main() diff --git a/bin/resolve_neoepitopes.py b/bin/resolve_neoepitopes.py deleted file mode 100755 index 378798c1..00000000 --- a/bin/resolve_neoepitopes.py +++ /dev/null @@ -1,177 +0,0 @@ -#!/usr/bin/env python - -# Written by Lukas Heumos and released under MIT license. - -""" -Commandline tool for extracting unique neoepitopes from mztab files and the -and the FRED2 vcf_neoepitope_predictor.py script. -usage: found_neoepitopes.py [-h] - -m MZTAB - -n NEOEPITOPES - [-f FILEFORMAT {raw, csv, json}] - -o OUTPUT -Neoepitope prediction for TargetInsepctor. -optional arguments: - -h, --help show this help message and exit - -m, --mztab MZTAB - Path to the mzab file - -n, --neoepitopes NEOEPITOPES - Path to the neoepitopes input file - -f, --file_format {raw, csv, json} - File format to report result in - -o, --output OUTPUT - Path to the output file -""" -import argparse -import csv -import json -import logging -import re -import sys -from itertools import tee -from collections import defaultdict - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("Resolve Neoepitopes") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - - -def parse_mztab(identified_peptides_file): - """ - parses an mztab file and returns all identified proteins - :param identified_peptides_file: path to the mztab file - :return: identified proteins - """ - mztab = open(identified_peptides_file) - mztab_read = mztab.readlines() - mztab.close() - - seq_geneIDs = defaultdict(str) - for line in mztab_read: - if line.startswith("PEP"): - content = line.split("\t") - seq = content[1] - geneID = content[2] - if not "U" in seq and not "X" in seq and not "Z" in seq and not "J" in seq and not "B" in seq: - seq_geneIDs[seq] = geneID - - return seq_geneIDs - - -def parse_vcf_neoepitopes(neoepitope_file, alleles): - """ - parses the output of the VCF neoepitope predictor script - :param neoepitope_file: output file of VCF neoepitope script - :param alleles: all alleles which were used for the VCF neoepitope script - :return: dictionary of alleles to peptide sequences - """ - HLA_allele_to_peptides = defaultdict(list) - - if not alleles: - neoepitopes = [] - with open(neoepitope_file) as tsvfile: - reader = csv.DictReader(tsvfile, dialect="excel-tab") - for row in reader: - neoepitopes.append(row["Sequence"]) - - return neoepitopes - - with open(neoepitope_file) as tsvfile: - reader = csv.DictReader(tsvfile, dialect="excel-tab") - reader, reader_iter_cp = tee(reader) - - # determine whether any alleles were used for the vcf_neoepitope_predictor script - # which are not present in the alleles specified for the MHCFlurry prediction - content = reader_iter_cp.next() - for allele in alleles: - try: - content[allele] - except KeyError: - LOG.warning( - "Allele " - + str(allele) - + " was specified, but not found in the possible neoepitopes predicted from the vcf file." - ) - alleles.remove(allele) - - # allele with highest affinity score wins - for row in reader: - max_val = 0 - max_allele = "" - for allele in alleles: - if row[allele] > max_val: - max_allele = allele - max_val = row[allele] - HLA_allele_to_peptides[max_allele].append(row["Sequence"]) - - return HLA_allele_to_peptides - - -def write_found_neoepitopes(filepath, found_neoepitopes, file_format="csv"): - """ - writes all unique neoepitopes to a specified file - :param filepath: path to write the file to - :param found_neoepitopes: dictionary of alleles to peptide sequences - :param file_format: json or csv or raw - """ - # if only list (no bindings) - if file_format == "pep": - with open(filepath + "." + file_format, "w") as f: - f.write("Peptide sequence" + "\t" + "geneID") - f.write("\n".join(str(seq) + "\t" + str(geneID) for seq, geneID in found_neoepitopes.items())) - elif file_format == "json": - json.dump(found_neoepitopes, open(filepath + "." + file_format, "w")) - elif file_format == "csv": - with open(filepath + "." + file_format, "w") as csv_file: - writer = csv.writer(csv_file) - header = ["Peptide sequence", "geneID"] - writer.writerow(header) - for seq, geneID in found_neoepitopes.items(): - writer.writerow([seq, geneID]) - elif file_format == "raw": - f = open(filepath + "." + file_format, "w") - f.write(str(found_neoepitopes)) - f.close() - else: - LOG.error("Could not write found neoepitopes. Please specify one of the file formats json, csv or raw.") - - -def main(): - model = argparse.ArgumentParser( - description="Neoepitope resolvement from mztab and possible vcf determined neoepitopes." - ) - - model.add_argument("-n", "--neoepitopes", type=str, help="All possible predicted neoepitopes") - - model.add_argument("-m", "--mztab", type=str, help="Path to mztab file") - - model.add_argument( - "-f", - "--file_format", - type=str, - default="csv", - help="File format for output file", - ) - - model.add_argument("-o", "--output", type=str, required=True, help="Output file path") - - args = model.parse_args() - - # parse all identified peptides and possible neoepitopes - predicted_vcf_neoepitopes = parse_vcf_neoepitopes(args.neoepitopes, []) - identified_peptides_to_geneIDs = parse_mztab(args.mztab) - - # build the intersection of all found epitopes and possible neoepitopes - found_neoepitopes = list(set(predicted_vcf_neoepitopes) & set(identified_peptides_to_geneIDs.keys())) - LOG.info(str(len(found_neoepitopes)) + ' Neoepitopes were found. Examine "found_neoepitopes.csv" for details.') - found_neoepitopes_to_geneIDs = {k: v for k, v in identified_peptides_to_geneIDs.items() if k in found_neoepitopes} - - write_found_neoepitopes(args.output, found_neoepitopes_to_geneIDs, args.file_format) - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/bin/variants2fasta.py b/bin/variants2fasta.py deleted file mode 100755 index 308795a3..00000000 --- a/bin/variants2fasta.py +++ /dev/null @@ -1,276 +0,0 @@ -#!/usr/bin/env python - -# Written by Leon Bichmann and released under MIT license. - -import time -import sys -import argparse - -from Fred2.Core import Protein, Peptide, Allele, MutationSyntax, Variant -from Fred2.Core.Variant import VariationType -from Fred2.IO import read_lines, MartsAdapter, read_annovar_exonic -from Fred2.EpitopePrediction import EpitopePredictorFactory -from Fred2.Core import ( - generate_peptides_from_proteins, - generate_peptides_from_variants, - generate_transcripts_from_variants, - generate_proteins_from_transcripts, -) -from Fred2.IO.ADBAdapter import EIdentifierTypes, EAdapterFields -from vcf_reader import read_vcf - - -MARTDBURL = { - "GRCH37": "http://grch37.ensembl.org/biomart/martservice?query=", - "GRCH38": "http://www.ensembl.org/biomart/martservice?query=", -} # is corrently set to GRCh38 - - -def read_variant_effect_predictor(file, gene_filter=None): - """ - Reads a VCF (v4.1) file generatede by variant effect predictor and generates variant objects - :param str file: Path to vcf file - :param list gene_filter: List of proteins (in HGNC) of inerrest. Variants are filter according to this list - :return: list(Variant) - a list of Fred2.Core.Variant objects - """ - vars = [] - - def get_type(ref, alt): - """ - returns the variant type - """ - if len(ref) == 1 and len(alt) == 1: - return VariationType.SNP - if len(ref) > 0 and len(alt) == 0: - if len(ref) % 3 == 0: - return VariationType.DEL - else: - return VariationType.FSDEL - if len(ref) == 0 and len(alt) > 0: - if len(alt) % 3 == 0: - return VariationType.INS - else: - return VariationType.FSINS - return VariationType.UNKNOWN - - coding_types = set( - [ - "3_prime_UTR_variant", - "5_prime_UTR_variant", - "start_lost", - "stop_gained", - "frameshift_variant", - "start_lost", - "inframe_insertion", - "inframe_deletion", - "missense_variant", - "protein_altering_variant", - "splice_region_variant", - "incomplete_terminal_codon_variant", - "stop_retained_variant", - "synonymous_variant", - "coding_sequence_variant", - ] - ) - - with open(file, "r") as f: - for i, l in enumerate(f): - # skip comments - if l.startswith("#") or l.strip() == "": - continue - - chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split("\t")[:8] - coding = {} - isSynonymous = False - - for co in info.split(","): - # Allele|Consequence|IMPACT|SYMBOL|Gene|Feature_type|Feature|BIOTYPE|EXON|INTRON|HGVSc|HGVSp|cDNA_position|CDS_position|Protein_position|Amino_acids|Codons|Existing_variation|DISTANCE|STRAND|FLAGS|SYMBOL_SOURCE|HGNC_ID|TSL|APPRIS|SIFT|PolyPhen|AF|AFR_AF|AMR_AF|EAS_AF|EUR_AF|SAS_AF|AA_AF|EA_AF|gnomAD_AF|gnomAD_AFR_AF|gnomAD_AMR_AF|gnomAD_ASJ_AF|gnomAD_EAS_AF|gnomAD_FIN_AF|gnomAD_NFE_AF|gnomAD_OTH_AF|gnomAD_SAS_AF|CLIN_SIG|SOMATIC|PHENO|PUBMED|MOTIF_NAME|MOTIF_POS|HIGH_INF_POS|MOTIF_SCORE_CHANGE"> - ( - _, - var_type, - _, - gene, - _, - transcript_type, - transcript_id, - _, - _, - _, - _, - _, - transcript_pos, - _, - prot_pos, - aa_mutation, - ) = co.strip().split("|")[:16] - HGNC_ID = co.strip().split("|")[22] - - # pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) - # pass genes that are uninterresting for us - if transcript_type != "Transcript" or (HGNC_ID not in gene_filter and gene_filter): - continue - - # pass all intronic and other mutations that do not directly influence the protein sequence - if any(t in coding_types for t in var_type.split("&")): - # generate mutation syntax - - # positioning in Fred2 is 0-based!!! - if transcript_pos != "": - coding[transcript_id] = MutationSyntax( - transcript_id, - int(transcript_pos.split("/")[0]) - 1, - -1 if prot_pos == "" else int(prot_pos) - 1, - co, - "", - geneID=HGNC_ID, - ) - - # is variant synonymous? - isSynonymous = any(t == "synonymous_variant" for t in var_type.split("&")) - if coding: - vars.append( - Variant( - var_id, - get_type(ref, alt), - chrom, - int(gene_pos), - ref.upper(), - alt.upper(), - coding, - False, - isSynonymous, - ) - ) - return vars - - -def main(): - model = argparse.ArgumentParser(description="Neoepitope protein fasta generation from variant vcf") - - model.add_argument("-v", "--vcf", type=str, default=None, help="Path to the vcf input file") - - model.add_argument( - "-t", - "--type", - type=str, - choices=["VEP", "ANNOVAR", "SNPEFF"], - default="VEP", - help="Type of annotation tool used (Variant Effect Predictor, ANNOVAR exonic gene annotation, SnpEff)", - ) - - model.add_argument("-f", "--fasta_ref", type=str, default=None, help="Path to the fasta input file") - - model.add_argument( - "-p", - "--proteins", - type=str, - default=None, - help="Path to the protein ID input file (in HGNC-ID)", - ) - - model.add_argument( - "-r", - "--reference", - type=str, - default="GRCh38", - help="The reference genome used for varinat annotation and calling.", - ) - - model.add_argument( - "-fINDEL", - "--filterINDEL", - action="store_true", - help="Filter insertions and deletions (including frameshifts)", - ) - - model.add_argument("-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs") - - model.add_argument("-fSNP", "--filterSNP", action="store_true", help="Filter SNPs") - - model.add_argument("-o", "--output", type=str, required=True, help="Path to the output file") - - args = model.parse_args() - - martDB = MartsAdapter(biomart=MARTDBURL[args.reference.upper()]) - - if args.vcf is None: - sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") - return -1 - - # if vcf file is given: generate variants and filter them if HGNC IDs ar given - if args.vcf is not None: - protein_ids = [] - if args.proteins is not None: - with open(args.proteins, "r") as f: - for l in f: - l = l.strip() - if l != "": - protein_ids.append(l) - - if args.type == "VEP": - variants = read_variant_effect_predictor(args.vcf, gene_filter=protein_ids) - - elif args.type == "SNPEFF": - variants = read_vcf(args.vcf)[0] - - else: - variants = read_annovar_exonic(args.vcf, gene_filter=protein_ids) - - if args.filterSNP: - 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, - ) - - if args.filterFSINDEL: - variants = filter( - lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], - variants, - ) - - if not variants: - sys.stderr.write("No variants left after filtering. Please refine your filtering criteria.\n") - return -1 - - # generate transcripts - transcripts = generate_transcripts_from_variants(variants, martDB, EIdentifierTypes.ENSEMBL) - - # generate proteins - proteins = generate_proteins_from_transcripts(transcripts) - - # write fasta file - with open(args.output, "w") as f: - for p in proteins: - f.write(">" + str(p.transcript_id) + "|" + str(p.vars) + "_var_" + "\n") - f.write(str(p) + "\n") - - # concatenate fasta file with fasta reference - with open(args.output) as op: - opr1 = op.read() - - with open(args.fasta_ref) as op: - opr2 = op.read() - - concat = opr1 + opr2 - - with open(args.output, "w") as op: - op.write(concat) - - else: - sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") - return -1 - - return 0 - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/bin/vcf_neoepitope_predictor.py b/bin/vcf_neoepitope_predictor.py deleted file mode 100755 index 95c08733..00000000 --- a/bin/vcf_neoepitope_predictor.py +++ /dev/null @@ -1,472 +0,0 @@ -#!/usr/bin/env python - -# Written by Leon Bichmann and released under MIT license. - -""" -Commandline tool for (neo)epitope prediction -usage: neoepitopeprediction.py [-h] - [-m {netmhc,smmpmbec,syfpeithi,netmhcpan,netctlpan,smm,tepitopepan,arb,pickpocket,epidemix,netmhcii,netmhciipan,comblibsidney,unitope,hammer,svmhc,bimas}] - [-v VCF] [-t {VEP,ANNOVAR,SNPEFF}] [-p PROTEINS] - [-minl, -maxl {8,9,10,11,12,13,14,15,16,17}] - -a ALLELES - [-r REFERENCE] [-fINDEL] [-fFS] [-fSNP] - -o OUTPUT -Neoepitope prediction for TargetInsepctor. -optional arguments: - -h, --help show this help message and exit - -m, --method {netmhc,smmpmbec,syfpeithi,netmhcpan,netctlpan,smm,tepitopepan,arb,pickpocket,epidemix,netmhcii,netmhciipan,comblibsidney,unitope,hammer,svmhc,bimas}, - The name of the prediction method - -v VCF, --vcf VCF Path to the vcf input file - -t, --type {VEP,ANNOVAR, SNPEFF} - Type of annotation tool used (Variant Effect - Predictor, ANNOVAR exonic gene annotation, SnpEff) - -p, --proteins PROTEINS - Path to the protein ID input file (in HGNC-ID) - -minl, --peptide_min_length {8,9,10,11,12,13,14,15,16,17} - The minimal length of peptides - -maxl, --peptide_max_length {8,9,10,11,12,13,14,15,16,17} - The maximal length of peptides - -a, --alleles ALLELES - Alleles string separated by semicolon - -r, --reference REFERENCE - The reference genome used for varinat annotation and - calling. - -fINDEL, --filterINDEL - Filter insertions and deletions (including - frameshifts) - -fFS, --filterFSINDEL - Filter frameshift INDELs - -fSNP, --filterSNP Filter SNPs - -bind, --predict_bindings - Whether to predict bindings or not - -o OUTPUT, --output OUTPUT - Path to the output file -Neoepitope prediction node Consumes a VCF file containing the identified somatic genomic variants, besides a text -file containing HLA alleles, and generates all possible neo-epitopes based on the annotated variants contained in the -VCF file by extracting the annotated transcript sequences from Ensemble [18] and integrating the variants. -Optionally, it consumes a text file, containing gene IDs of the reference system used for annotation, which are used -as filter during the neoepitope generation. The user can specify whether frameshift mutations, deletions, -and insertions should be considered in addition to single nucleotide variations (default). NeoEpitopePrediction -currently supports ANNOVAR [19] and Variant Effect Predictor [20] annotations for GRCh37 and GRCh38 only. -""" -import sys -import argparse -import logging - -from Fred2.Core import Protein, Allele, MutationSyntax, Variant -from Fred2.Core.Variant import VariationType -from Fred2.IO import read_lines, MartsAdapter, read_annovar_exonic -from Fred2.EpitopePrediction import EpitopePredictorFactory -from Fred2.Core import ( - generate_transcripts_from_variants, - generate_proteins_from_transcripts, - generate_peptides_from_proteins, - generate_peptides_from_variants, -) -from Fred2.IO.ADBAdapter import EIdentifierTypes, EAdapterFields -from vcf_reader import read_vcf - -# logging setup -console = logging.StreamHandler(sys.stdout) -formatter = logging.Formatter("%(asctime)s - %(name)s - %(levelname)s - %(message)s") -console.setFormatter(formatter) -LOG = logging.getLogger("VCF Neoepitope Predictor") -LOG.addHandler(console) -LOG.setLevel(logging.INFO) - -MARTDBURL = { - "GRCH37": "http://grch37.ensembl.org/biomart/martservice?query=", - "GRCH38": "http://www.ensembl.org/biomart/martservice?query=", -} # is correctly set to GRCh38 - - -def read_variant_effect_predictor(file, gene_filter=None): - """ - Reads a VCF (v4.1) file generated by variant effect predictor and generates variant objects - :param str file: Path to vcf file - :param list gene_filter: List of proteins (in HGNC) of inerrest. Variants are filter according to this list - :return: list(Variant) - a list of Fred2.Core.Variant objects - """ - vars = [] - - def get_type(ref, alt): - """ - returns the variant type - """ - if len(ref) == 1 and len(alt) == 1: - return VariationType.SNP - if len(ref) > 0 and len(alt) == 0: - if len(ref) % 3 == 0: - return VariationType.DEL - else: - return VariationType.FSDEL - if len(ref) == 0 and len(alt) > 0: - if len(alt) % 3 == 0: - return VariationType.INS - else: - return VariationType.FSINS - return VariationType.UNKNOWN - - coding_types = { - "3_prime_UTR_variant", - "5_prime_UTR_variant", - "start_lost", - "stop_gained", - "frameshift_variant", - "start_lost", - "inframe_insertion", - "inframe_deletion", - "missense_variant", - "protein_altering_variant", - "splice_region_variant", - "incomplete_terminal_codon_variant", - "stop_retained_variant", - "synonymous_variant", - "coding_sequence_variant", - } - - with open(file, "r") as f: - for i, l in enumerate(f): - # skip comments - if l.startswith("#") or l.strip() == "": - continue - - chrom, gene_pos, var_id, ref, alt, _, filter_flag, info = l.strip().split("\t")[:8] - coding = {} - is_synonymous = False - - for co in info.split(","): - # skip additional info fields without annotation - try: - # Allele|Consequence|IMPACT|SYMBOL|Gene|Feature_type|Feature|BIOTYPE|EXON|INTRON|HGVSc|HGVSp|cDNA_position|CDS_position|Protein_position|Amino_acids|Codons|Existing_variation|DISTANCE|STRAND|FLAGS|SYMBOL_SOURCE|HGNC_ID|TSL|APPRIS|SIFT|PolyPhen|AF|AFR_AF|AMR_AF|EAS_AF|EUR_AF|SAS_AF|AA_AF|EA_AF|gnomAD_AF|gnomAD_AFR_AF|gnomAD_AMR_AF|gnomAD_ASJ_AF|gnomAD_EAS_AF|gnomAD_FIN_AF|gnomAD_NFE_AF|gnomAD_OTH_AF|gnomAD_SAS_AF|CLIN_SIG|SOMATIC|PHENO|PUBMED|MOTIF_NAME|MOTIF_POS|HIGH_INF_POS|MOTIF_SCORE_CHANGE"> - ( - _, - var_type, - _, - gene, - _, - transcript_type, - transcript_id, - _, - _, - _, - _, - _, - _, - transcript_pos, - prot_pos, - aa_mutation, - ) = co.strip().split("|")[:16] - except ValueError: - LOG.warning("INFO field in different format in line: {}, skipping...".format(str(i))) - continue - - # pass every other feature type except Transcript (RegulatoryFeature, MotifFeature.) - # pass genes that are uninteresting for us - if transcript_type != "Transcript" or (gene not in gene_filter and gene_filter): - continue - - # pass all intronic and other mutations that do not directly influence the protein sequence - if any(t in coding_types for t in var_type.split("&")): - # generate mutation syntax - - # positioning in Fred2 is 0-based!!! - if transcript_pos != "" and "?" not in transcript_pos: - coding[transcript_id] = MutationSyntax( - transcript_id, - int(transcript_pos.split("-")[0]) - 1, - -1 if prot_pos == "" else int(prot_pos.split("-")[0]) - 1, - co, - "", - geneID=gene, - ) - # is variant synonymous? - is_synonymous = any(t == "synonymous_variant" for t in var_type.split("&")) - - if coding: - vars.append( - Variant( - var_id, - get_type(ref, alt), - chrom, - int(gene_pos), - ref.upper(), - alt.upper(), - coding, - False, - is_synonymous, - ) - ) - return vars - - -def main(): - model = argparse.ArgumentParser(description="Neoepitope prediction for TargetInspector.") - - model.add_argument( - "-m", - "--method", - type=str, - choices=EpitopePredictorFactory.available_methods().keys(), - default="bimas", - help="The name of the prediction method", - ) - - model.add_argument("-v", "--vcf", type=str, default=None, help="Path to the vcf input file") - - model.add_argument( - "-t", - "--type", - type=str, - choices=["VEP", "ANNOVAR", "SNPEFF"], - default="VEP", - help="Type of annotation tool used (Variant Effect Predictor, ANNOVAR exonic gene annotation, SnpEff)", - ) - - model.add_argument( - "-p", - "--proteins", - type=str, - default=None, - help="Path to the protein ID input file (in HGNC-ID)", - ) - - model.add_argument( - "-minl", - "--peptide_min_length", - type=int, - default=8, - help="Minimum peptide length for epitope prediction", - ) - - model.add_argument( - "-maxl", - "--peptide_max_length", - type=int, - default=12, - help="Maximum peptide length for epitope prediction", - ) - - model.add_argument( - "-a", - "--alleles", - type=str, - required=True, - help="Path to the allele file (one per line in new nomenclature)", - ) - - model.add_argument( - "-r", - "--reference", - type=str, - default="GRCh38", - help="The reference genome used for variant annotation and calling.", - ) - - model.add_argument( - "-fINDEL", - "--filterINDEL", - action="store_true", - help="Filter insertions and deletions (including frameshifts)", - ) - - model.add_argument("-fFS", "--filterFSINDEL", action="store_true", help="Filter frameshift INDELs") - - model.add_argument("-fSNP", "--filterSNP", action="store_true", help="Filter SNPs") - - model.add_argument("-etk", "--etk", action="store_true", help=argparse.SUPPRESS) - - model.add_argument("-bind", "--predict_bindings", action="store_true", help="Predict bindings") - - model.add_argument("-o", "--output", type=str, required=True, help="Path to the output file") - - args = model.parse_args() - - martDB = MartsAdapter(biomart=MARTDBURL[args.reference.upper()]) - transcript_to_genes = {} - - if args.vcf is None and args.proteins is None: - sys.stderr.write("At least a vcf file or a protein id file has to be provided.\n") - return -1 - - # if vcf file is given: generate variants and filter them if HGNC IDs ar given - if args.vcf is not None: - protein_ids = [] - if args.proteins is not None: - with open(args.proteins, "r") as f: - for l in f: - l = l.strip() - if l != "": - protein_ids.append(l) - if args.type == "VEP": - variants = read_variant_effect_predictor(args.vcf, gene_filter=protein_ids) - elif args.type == "SNPEFF": - variants = read_vcf(args.vcf)[0] - else: - variants = read_annovar_exonic(args.vcf, gene_filter=protein_ids) - - variants = filter(lambda x: x.type != VariationType.UNKNOWN, variants) - - if args.filterSNP: - 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, - ) - - if args.filterFSINDEL: - variants = filter( - lambda x: x.type not in [VariationType.FSDEL, VariationType.FSINS], - variants, - ) - - if not variants: - sys.stderr.write("No variants left after filtering. Please refine your filtering criteria.\n") - return -1 - - epitopes = [] - minlength = args.peptide_min_length - maxlength = args.peptide_max_length - prots = [ - p - for p in generate_proteins_from_transcripts( - generate_transcripts_from_variants(variants, martDB, EIdentifierTypes.ENSEMBL) - ) - ] - for peplen in range(minlength, maxlength + 1): - peptide_gen = generate_peptides_from_proteins(prots, peplen) - - peptides_var = [x for x in peptide_gen] - - # remove peptides which are not 'variant relevant' - peptides = [x for x in peptides_var if any(x.get_variants_by_protein(y) for y in x.proteins.keys())] - epitopes.extend(peptides) - - for v in variants: - for trans_id, coding in v.coding.iteritems(): - if coding.geneID is not None: - transcript_to_genes[trans_id] = coding.geneID - else: - transcript_to_genes[trans_id] = "None" - - # else: generate protein sequences from given HGNC IDs and then epitopes - else: - proteins = [] - with open(args.proteins, "r") as f: - for l in f: - ensembl_ids = martDB.get_ensembl_ids_from_id(l.strip(), type=EIdentifierTypes.HGNC)[0] - protein_seq = martDB.get_product_sequence(ensembl_ids[EAdapterFields.PROTID]) - if protein_seq is not None: - transcript_to_genes[ensembl_ids[EAdapterFields.TRANSID]] = l.strip() - proteins.append( - Protein( - protein_seq, - gene_id=l.strip(), - transcript_id=ensembl_ids[EAdapterFields.TRANSID], - ) - ) - epitopes = [] - for length in range(args.peptide_min_length, args.peptide_max_length): - epitopes.extend(generate_peptides_from_proteins(proteins, length)) - - # read in allele list - alleles = args.alleles - - # predict bindings for all found neoepitopes - if args.predict_bindings: - result = EpitopePredictorFactory(args.method).predict(epitopes, alleles=alleles.split(";")) - - with open(args.output, "w") as f: - alleles = result.columns - var_column = " Variants" if args.vcf is not None else "" - f.write("Sequence\tMethod\t" + "\t".join(a.name for a in alleles) + "\tAntigen ID\t" + var_column + "\n") - for index, row in result.iterrows(): - p = index[0] - method = index[1] - proteins = ",".join( - set([transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins()]) - ) - vars_str = "" - - if args.vcf is not None: - vars_str = "\t" + "|".join( - set( - prot_id.split(":FRED2")[0] - + ":" - + ",".join(repr(v) for v in set(p.get_variants_by_protein(prot_id))) - for prot_id in p.proteins.iterkeys() - if p.get_variants_by_protein(prot_id) - ) - ) - - f.write( - str(p) - + "\t" - + method - + "\t" - + "\t".join("%.3f" % row[a] for a in alleles) - + "\t" - + proteins - + vars_str - + "\n" - ) - - if args.etk: - with open(args.output.rsplit(".", 1)[0] + "_etk.tsv", "w") as g: - alleles = result.columns - g.write("Alleles:\t" + "\t".join(a.name for a in alleles) + "\n") - for index, row in result.iterrows(): - p = index[0] - proteins = " ".join( - set( - [ - transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] - for prot in p.get_all_proteins() - ] - ) - ) - g.write(str(p) + "\t" + "\t".join("%.3f" % row[a] for a in alleles) + "\t" + proteins + "\n") - # don't predict bindings! - # different output format! - else: - with open(args.output, "w") as f: - var_column = " Variants" if args.vcf is not None else "" - f.write("Sequence\tAntigen ID\t" + var_column + "\n") - - for epitope in epitopes: - p = epitope - proteins = ",".join( - set([transcript_to_genes[prot.transcript_id.split(":FRED2")[0]] for prot in p.get_all_proteins()]) - ) - vars_str = "" - - if args.vcf is not None: - vars_str = "\t" + "|".join( - set( - prot_id.split(":FRED2")[0] - + ":" - + ",".join(repr(v) for v in set(p.get_variants_by_protein(prot_id))) - for prot_id in p.proteins.iterkeys() - if p.get_variants_by_protein(prot_id) - ) - ) - - f.write(str(p) + "\t" + proteins + vars_str + "\n") - - with open(args.output.replace(".csv", ".txt"), "w") as f: - for epitope in epitopes: - f.write(str(epitope) + "\n") - - return 0 - - -if __name__ == "__main__": - sys.exit(main()) diff --git a/bin/vcf_reader.py b/bin/vcf_reader.py deleted file mode 100755 index 9ad879fa..00000000 --- a/bin/vcf_reader.py +++ /dev/null @@ -1,281 +0,0 @@ -#!/usr/bin/env python - -# Written by Christopher Mohr / Mathias Walzer and released under MIT license. - -import os -import sys -import logging -import csv -import re -import vcf -import argparse -import urllib2 -import itertools -import pandas as pd -import numpy as np -import Fred2.Core.Generator as generator -import math - -from collections import defaultdict -from Fred2.IO.MartsAdapter import MartsAdapter -from Fred2.Core.Variant import Variant, VariationType, MutationSyntax -from Fred2.EpitopePrediction import EpitopePredictorFactory -from Fred2.IO.ADBAdapter import EIdentifierTypes -from Fred2.IO.UniProtAdapter import UniProtDB -from Fred2.Core.Allele import Allele -from Fred2.Core.Peptide import Peptide -from Fred2.IO import FileReader -from Bio import SeqUtils - -from datetime import datetime -from string import Template - -__author__ = "mohr, walzer" -VERSION = "1.1" - -ID_SYSTEM_USED = EIdentifierTypes.ENSEMBL -transcriptProteinMap = {} -transcriptSwissProtMap = {} - - -REPORT_TEMPLATE = """ -################################################################### - EPAA - EPITOPE PREDICTION REPORT -################################################################### -Persons in Charge: Christopher Mohr, Mathias Walzer -Date: $date -Pipeline Version: 1.1 -Workflow Version: 1.1 -Sample ID: $sample -Alleles -------------- -$alleles -Used Prediction Methods -------------- -$methods -Used Reference -------------- -$reference -Binding Assessment Criteria -------------- -Syfpeithi predictions: prediction score > half max score of corresponding allele -netMHC/netMHCpan predictions: affinity (as IC50 value in nM) <= 500 -Additional Steps -------------- -NO filtering for peptide input. -Filtering of self-peptides (Reviewed (Swiss-Prot) UP000005640 uniprot-all.fasta.gz - 29/02/16, ENSEMBL release 84 Homo_sapiens.GRCh38.pep.all.fa.gz - 27/04/2016) -When personalized protein sequences are provided, peptides will be filtered against those as well. -Stats -------------- -Number of Variants: $variants -Number of Peptides: $peptides -Number of Peptides after Filtering: $filter -Number of Predictions: $predictions -Number of Predicted Binders: $binders -Number of Predicted Non-Binders: $nonbinders -Number of Binding Peptides: $uniquebinders -Number of Non-Binding Peptides: $uniquenonbinders -Contacts -------------- -mohr@informatik.uni-tuebingen.de -walzer@informatik.uni-tuebingen.de -University of Tuebingen, Applied Bioinformatics, -Center for Bioinformatics, Quantitative Biology Center, -and Dept. of Computer Science, -Sand 14, 72076 Tuebingen, Germany -""" - - -def get_fred2_annotation(vt, p, r, alt): - if vt == VariationType.SNP: - return p, r, alt - elif vt == VariationType.DEL or vt == VariationType.FSDEL: - # more than one observed ? - if alt != "-": - alternative = "-" - reference = r[len(alt) :] - position = p + len(alt) - else: - return p, r, alt - elif vt == VariationType.INS or vt == VariationType.FSINS: - if r != "-": - position = p - reference = "-" - if alt != "-": - alt_new = alt[len(r) :] - alternative = alt_new - else: - alternative = str(alt) - else: - return p, r, alt - - return position, reference, alternative - - -def read_vcf(filename, pass_only=True): - """ - reads vcf files - returns a list of FRED2 variants - :param filename: /path/to/file - :return: list of FRED2 variants - """ - global ID_SYSTEM_USED - - vl = list() - with open(filename, "rb") as tsvfile: - vcf_reader = vcf.Reader(tsvfile) - vl = [r for r in vcf_reader] - - dict_vars = {} - list_vars = [] - transcript_ids = [] - genotye_dict = {"het": False, "hom": True, "ref": True} - - for num, record in enumerate(vl): - c = record.CHROM.strip("chr") - p = record.POS - 1 - variation_dbid = record.ID - r = str(record.REF) - v_list = record.ALT - f = record.FILTER - if pass_only and f: - continue - - """ - Enum for variation types: - type.SNP, type.DEL, type.INS, type.FSDEL, type.FSINS, type.UNKNOWN - """ - vt = VariationType.UNKNOWN - if record.is_snp: - vt = VariationType.SNP - elif record.is_indel: - if len(v_list) % 3 == 0: # no frameshift - if record.is_deletion: - vt = VariationType.DEL - else: - vt = VariationType.INS - else: # frameshift - if record.is_deletion: - vt = VariationType.FSDEL - else: - vt = VariationType.FSINS - gene = "" - - for alt in v_list: - isHomozygous = False - if "HOM" in record.INFO: - isHomozygous = record.INFO["HOM"] == 1 - elif "SGT" in record.INFO: - zygosity = record.INFO["SGT"].split("->")[1] - if zygosity in genotye_dict: - isHomozygous = genotye_dict[zygosity] - else: - if zygosity[0] == zygosity[1]: - isHomozygous = True - else: - isHomozygous = False - else: - for sample in record.samples: - if "GT" in sample.data: - isHomozygous = sample.data["GT"] == "1/1" - - if record.INFO["ANN"]: - isSynonymous = False - coding = dict() - types = [] - for annraw in record.INFO["ANN"]: # for each ANN only add a new coding! see GSvar - annots = annraw.split("|") - ( - obs, - a_mut_type, - impact, - a_gene, - a_gene_id, - feature_type, - transcript_id, - exon, - tot_exon, - trans_coding, - prot_coding, - cdna, - cds, - aa, - distance, - warnings, - ) = annots - types.append(a_mut_type) - - tpos = 0 - ppos = 0 - positions = "" - - # get cds/protein positions and convert mutation syntax to FRED2 format - if trans_coding != "": - positions = re.findall(r"\d+", trans_coding) - ppos = int(positions[0]) - 1 - - if prot_coding != "": - positions = re.findall(r"\d+", prot_coding) - tpos = int(positions[0]) - 1 - - isSynonymous = a_mut_type == "synonymous_variant" - - gene = a_gene_id - # there are no isoforms in biomart - transcript_id = transcript_id.split(".")[0] - - if "NM" in transcript_id: - ID_SYSTEM_USED = EIdentifierTypes.REFSEQ - - # take online coding variants into account, FRED2 cannot deal with stopgain variants right now - if not prot_coding or "stop_gained" in a_mut_type: - continue - - coding[transcript_id] = MutationSyntax(transcript_id, ppos, tpos, trans_coding, prot_coding) - transcript_ids.append(transcript_id) - - if coding: - pos, reference, alternative = get_fred2_annotation(vt, p, r, str(alt)) - var = Variant( - "line" + str(num), - vt, - c, - pos, - reference, - alternative, - coding, - isHomozygous, - isSynonymous, - ) - var.gene = gene - var.log_metadata("vardbid", variation_dbid) - dict_vars[var] = var - list_vars.append(var) - - transToVar = {} - - # fix because of memory/timing issues due to combinatoric explosion - for v in list_vars: - for trans_id in v.coding.iterkeys(): - transToVar.setdefault(trans_id, []).append(v) - - for tId, vs in transToVar.iteritems(): - if len(vs) > 10: - for v in vs: - vs_new = Variant( - v.id, - v.type, - v.chrom, - v.genomePos, - v.ref, - v.obs, - v.coding, - True, - v.isSynonymous, - ) - vs_new.gene = v.gene - for m in ["vardbid"]: - vs_new.log_metadata(m, v.get_metadata(m)) - dict_vars[v] = vs_new - - return dict_vars.values(), transcript_ids diff --git a/modules/local/generate_proteins_from_vcf.nf b/modules/local/generate_proteins_from_vcf.nf deleted file mode 100644 index d91e5384..00000000 --- a/modules/local/generate_proteins_from_vcf.nf +++ /dev/null @@ -1,37 +0,0 @@ -process GENERATE_PROTEINS_FROM_VCF { - tag "$meta" - label 'process_medium' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), path(fasta), path(vcf) - - output: - tuple val(meta), path("*.fasta"), emit: vcf_fasta - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${fasta.baseName}_added_vcf" - def args = task.ext.args ?: '' - - """ - variants2fasta.py -v $vcf \\ - -f $fasta \\ - -o ${meta.sample}_${prefix}.fasta \\ - $args - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - fred2: \$(echo \$(python -c "import pkg_resources; print('fred2' + pkg_resources.get_distribution('Fred2').version)" | sed 's/^fred2//; s/ .*\$//')) - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - END_VERSIONS - """ -} diff --git a/modules/local/mhcflurry_predictneoepitopesclass1.nf b/modules/local/mhcflurry_predictneoepitopesclass1.nf deleted file mode 100644 index 9c84ea9f..00000000 --- a/modules/local/mhcflurry_predictneoepitopesclass1.nf +++ /dev/null @@ -1,32 +0,0 @@ -process MHCFLURRY_PREDICTNEOEPITOPESCLASS1 { - tag "$meta.id" - label 'process_low' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), val(allotypes), path(neoepitopes) - - output: - tuple val(meta), path("*.csv"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.suffix ?: "${neoepitopes}_${meta.id}_predicted_neoepitopes_class_1" - - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_neoepitope_binding_prediction.py '$allotypes' ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - END_VERSIONS - """ -} diff --git a/modules/local/mhcflurry_predictpeptidesclass1.nf b/modules/local/mhcflurry_predictpeptidesclass1.nf deleted file mode 100644 index d828542a..00000000 --- a/modules/local/mhcflurry_predictpeptidesclass1.nf +++ /dev/null @@ -1,34 +0,0 @@ -process MHCFLURRY_PREDICTPEPTIDESCLASS1 { - tag "$meta.id" - label 'process_low' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), path(mztab), val(alleles) - - output: - tuple val(meta), path("*.csv"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.suffix ?: "${meta.id}_predicted_peptides_class_1" - - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab.py '$alleles' $mztab ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - fred2: \$(echo \$(python -c "import pkg_resources; print('fred2' + pkg_resources.get_distribution('Fred2').version)" | sed 's/^fred2//; s/ .*\$//')) - END_VERSIONS - """ -} diff --git a/modules/local/mhcflurry_predictpsms.nf b/modules/local/mhcflurry_predictpsms.nf deleted file mode 100644 index f5e92fc1..00000000 --- a/modules/local/mhcflurry_predictpsms.nf +++ /dev/null @@ -1,35 +0,0 @@ -process MHCFLURRY_PREDICTPSMS { - tag "$meta.id" - label 'process_medium' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), path(perc_mztab), path(psm_mztab), val(allotypes) - - output: - tuple val(meta), path("*.idXML"), emit: idxml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.suffix ?: "${meta.id}_peptide_filter" - - """ - mhcflurry-downloads --quiet fetch models_class1 - mhcflurry_predict_mztab_for_filtering.py ${params.subset_affinity_threshold} '$allotypes' $perc_mztab $psm_mztab ${prefix}.idXML - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - fred2: \$(echo \$(python -c "import pkg_resources; print('fred2' + pkg_resources.get_distribution('Fred2').version)" | sed 's/^fred2//; s/ .*\$//')) - END_VERSIONS - """ - -} diff --git a/modules/local/mhcnuggets_neoepitopesclass2post.nf b/modules/local/mhcnuggets_neoepitopesclass2post.nf deleted file mode 100644 index 721b6cfe..00000000 --- a/modules/local/mhcnuggets_neoepitopesclass2post.nf +++ /dev/null @@ -1,30 +0,0 @@ -process MHCNUGGETS_NEOEPITOPESCLASS2POST { - tag "$meta.id" - label 'process_low' - - conda "bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'biocontainers/mhcnuggets:2.3.2--py_0' }" - - input: - tuple val(meta), path(neoepitopes), path(predicted) - - output: - tuple val(meta), path("*.csv"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - - """ - postprocess_neoepitopes_mhcnuggets.py --input $predicted --neoepitopes $neoepitopes - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - END_VERSIONS - """ -} diff --git a/modules/local/mhcnuggets_neoepitopesclass2pre.nf b/modules/local/mhcnuggets_neoepitopesclass2pre.nf deleted file mode 100644 index fd68fec4..00000000 --- a/modules/local/mhcnuggets_neoepitopesclass2pre.nf +++ /dev/null @@ -1,33 +0,0 @@ -process MHCNUGGETS_NEOEPITOPESCLASS2PRE { - tag "$meta.id" - label 'process_low' - - conda "bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'biocontainers/mhcnuggets:2.3.2--py_0' }" - - input: - tuple val(meta), path(neoepitopes) - - output: - tuple val(meta), path("*.csv") , emit: preprocessed - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}_mhcnuggets_preprocessed" - - """ - preprocess_neoepitopes_mhcnuggets.py \\ - --neoepitopes $neoepitopes \\ - --output ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - END_VERSIONS - """ -} diff --git a/modules/local/mhcnuggets_peptidesclass2post.nf b/modules/local/mhcnuggets_peptidesclass2post.nf deleted file mode 100644 index fd114f36..00000000 --- a/modules/local/mhcnuggets_peptidesclass2post.nf +++ /dev/null @@ -1,33 +0,0 @@ -process MHCNUGGETS_PEPTIDESCLASS2POST { - tag "$meta.id" - label 'process_low' - - conda "bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'biocontainers/mhcnuggets:2.3.2--py_0' }" - - input: - tuple val(meta), path(peptides), path(peptide_to_geneID) - - output: - tuple val(meta), path('*.csv'), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}_postprocessed" - - """ - postprocess_peptides_mhcnuggets.py --input $peptides \\ - --peptides_seq_ID $peptide_to_geneID \\ - --output ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - END_VERSIONS - """ -} diff --git a/modules/local/mhcnuggets_peptidesclass2pre.nf b/modules/local/mhcnuggets_peptidesclass2pre.nf deleted file mode 100644 index a3b140aa..00000000 --- a/modules/local/mhcnuggets_peptidesclass2pre.nf +++ /dev/null @@ -1,33 +0,0 @@ -process MHCNUGGETS_PEPTIDESCLASS2PRE { - tag "$meta.id" - label 'process_low' - - conda "bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mhcnuggets:2.3.2--py_0' : - 'biocontainers/mhcnuggets:2.3.2--py_0' }" - - input: - tuple val(meta), path(mztab) - - output: - tuple val(meta), path("*_peptides") , emit: preprocessed - tuple val(meta), path('peptide_to_geneID'), emit: geneID - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}_preprocessed_mhcnuggets_peptides" - - """ - preprocess_peptides_mhcnuggets.py --mztab $mztab \\ - --output ${prefix} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - END_VERSIONS - """ -} diff --git a/modules/local/mhcnuggets_predictneoepitopesclass2.nf b/modules/local/mhcnuggets_predictneoepitopesclass2.nf deleted file mode 100644 index d2c35eef..00000000 --- a/modules/local/mhcnuggets_predictneoepitopesclass2.nf +++ /dev/null @@ -1,33 +0,0 @@ -process MHCNUGGETS_PREDICTNEOEPITOPESCLASS2 { - tag "$meta.id" - label 'process_low' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), path(neoepitopes), val(alleles) - - output: - tuple val(meta), path("*.csv"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}_predicted_neoepitopes_class_2" - - """ - mhcnuggets_predict_peptides.py --peptides $neoepitopes \\ - --alleles '$alleles' \\ - --output ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - END_VERSIONS - """ -} diff --git a/modules/local/mhcnuggets_predictpeptidesclass2.nf b/modules/local/mhcnuggets_predictpeptidesclass2.nf deleted file mode 100644 index d275e7c2..00000000 --- a/modules/local/mhcnuggets_predictpeptidesclass2.nf +++ /dev/null @@ -1,35 +0,0 @@ -process MHCNUGGETS_PREDICTPEPTIDESCLASS2 { - tag "$meta.id" - label 'process_low' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), path(peptides), val(alleles) - - output: - tuple val(meta), path("*_class_2"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta.id}_predicted_peptides_class_2" - - """ - mhcnuggets_predict_peptides.py --peptides $peptides \\ - --alleles '$alleles' \\ - --output ${prefix} - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - fred2: \$(echo \$(python -c "import pkg_resources; print('fred2' + pkg_resources.get_distribution('Fred2').version)" | sed 's/^fred2//; s/ .*\$//')) - END_VERSIONS - """ -} diff --git a/modules/local/predict_possible_neoepitopes.nf b/modules/local/predict_possible_neoepitopes.nf deleted file mode 100644 index c469b469..00000000 --- a/modules/local/predict_possible_neoepitopes.nf +++ /dev/null @@ -1,41 +0,0 @@ -process PREDICT_POSSIBLE_NEOEPITOPES { - tag "$meta" - label 'process_low' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), val(alleles), path(vcf) - - output: - tuple val(meta), path("*.csv"), emit: csv - tuple val(meta), path("*.txt"), emit: txt - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${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 \\ - -o ${prefix}.csv - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//' )) - fred2: \$(echo \$(python -c "import pkg_resources; print('fred2' + pkg_resources.get_distribution('Fred2').version)" | sed 's/^fred2//; s/ .*\$//')) - END_VERSIONS - """ -} diff --git a/modules/local/resolve_found_neoepitopes.nf b/modules/local/resolve_found_neoepitopes.nf deleted file mode 100644 index 4dce9107..00000000 --- a/modules/local/resolve_found_neoepitopes.nf +++ /dev/null @@ -1,36 +0,0 @@ -process RESOLVE_FOUND_NEOEPITOPES { - tag "$meta" - label 'process_low' - - conda "bioconda::fred2=2.0.7 bioconda::mhcflurry=1.4.3 bioconda::mhcnuggets=2.3.2" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' : - 'biocontainers/mulled-v2-c3f301504f7fa2e7bf81c3783de19a9990ea3001:12b1b9f040fd92a80629d58f8a558dde4820eb15-0' }" - - input: - tuple val(meta), path(mztab), path(neoepitopes) - - output: - tuple val(meta), path("*.csv"), emit: csv - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${meta}_found_neoepitopes" - - """ - resolve_neoepitopes.py -n $neoepitopes \\ - -m $mztab \\ - -f csv \\ - -o ${prefix} - - cat <<-END_VERSIONS > versions.yml - ${task.process}: - mhcflurry: \$(echo \$(mhcflurry-predict --version 2>&1 | sed 's/^mhcflurry //; s/ .*\$//') ) - mhcnuggets: \$(echo \$(python -c "import pkg_resources; print('mhcnuggets' + pkg_resources.get_distribution('mhcnuggets').version)" | sed 's/^mhcnuggets//; s/ .*\$//')) - fred2: \$(echo \$(python -c "import pkg_resources; print('fred2' + pkg_resources.get_distribution('Fred2').version)" | sed 's/^fred2//; s/ .*\$//')) - END_VERSIONS - """ -} diff --git a/subworkflows/local/include_proteins.nf b/subworkflows/local/include_proteins.nf deleted file mode 100644 index b1c54396..00000000 --- a/subworkflows/local/include_proteins.nf +++ /dev/null @@ -1,36 +0,0 @@ -/* - * Perform the necessary steps to make the data uniform for further processing - */ - -include { GENERATE_PROTEINS_FROM_VCF } from '../../modules/local/generate_proteins_from_vcf' - -workflow INCLUDE_PROTEINS { - take: - input_fasta - - main: - ch_versions = Channel.empty() - - // Variant - vcf_sheet = file(params.vcf_sheet, checkIfExists: true) - - Channel.from( vcf_sheet ) - .splitCsv(header: ['Sample', 'VCF_FileName'], sep:'\t', skip: 1) - .map { col -> tuple("${col.Sample}", file("${col.VCF_FileName}"),) } - .set { ch_vcf_from_sheet } - - // Combine the vcf information with the meta information - ch_vcf = input_fasta - .map{ it -> [it[0].sample, it[0], it[1]] } - .combine( ch_vcf_from_sheet, by: 0 ) - .map(it -> [it[1], it[2], it[3]]) - // If specified translate variants to proteins and include in reference fasta - GENERATE_PROTEINS_FROM_VCF( ch_vcf ) - ch_versions = ch_versions.mix(GENERATE_PROTEINS_FROM_VCF.out.versions) - - emit: - // Define the information that is returned by this workflow - versions = ch_versions - ch_vcf_from_sheet = ch_vcf_from_sheet - ch_fasta_file = GENERATE_PROTEINS_FROM_VCF.out.vcf_fasta -} diff --git a/subworkflows/local/predict_class1.nf b/subworkflows/local/predict_class1.nf deleted file mode 100644 index 16247fef..00000000 --- a/subworkflows/local/predict_class1.nf +++ /dev/null @@ -1,47 +0,0 @@ -/* - * Perform the class 1 prediction when the parameter --predict_class_1 is provided and --skip_quantification is not - */ - -include { MHCFLURRY_PREDICTPEPTIDESCLASS1 } from '../../modules/local/mhcflurry_predictpeptidesclass1' -include { PREDICT_POSSIBLE_NEOEPITOPES as PREDICT_POSSIBLE_CLASS1_NEOEPITOPES } from '../../modules/local/predict_possible_neoepitopes' -include { RESOLVE_FOUND_NEOEPITOPES as RESOLVE_FOUND_CLASS1_NEOEPITOPES } from '../../modules/local/resolve_found_neoepitopes' -include { MHCFLURRY_PREDICTNEOEPITOPESCLASS1 } from '../../modules/local/mhcflurry_predictneoepitopesclass1' - -workflow PREDICT_CLASS1 { - take: - mztab - peptides_class_1_alleles - ch_vcf_from_sheet - - main: - ch_versions = Channel.empty() - ch_predicted_possible_neoepitopes = Channel.empty() - alleles = peptides_class_1_alleles.map{ meta, alleles -> [[id:meta], alleles] } - - // If specified predict peptides using MHCFlurry - MHCFLURRY_PREDICTPEPTIDESCLASS1(mztab.join(alleles)) - ch_versions = ch_versions.mix(MHCFLURRY_PREDICTPEPTIDESCLASS1.out.versions) - - if ( params.include_proteins_from_vcf ) { - // Predict all possible neoepitopes from vcf - PREDICT_POSSIBLE_CLASS1_NEOEPITOPES(alleles.combine(ch_vcf_from_sheet, by:0)) - ch_versions = ch_versions.mix(PREDICT_POSSIBLE_CLASS1_NEOEPITOPES.out.versions) - ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_CLASS1_NEOEPITOPES.out.csv - // Resolve found neoepitopes - RESOLVE_FOUND_CLASS1_NEOEPITOPES( - mztab - .map{ it -> [it[0].sample, it[0], it[1]] } - .combine( ch_predicted_possible_neoepitopes, by:0) - .map( it -> [it[1], it[2], it[3]]) - ) - ch_versions = ch_versions.mix(RESOLVE_FOUND_CLASS1_NEOEPITOPES.out.versions) - // Predict class 1 neoepitopes MHCFlurry - MHCFLURRY_PREDICTNEOEPITOPESCLASS1(alleles.join(RESOLVE_FOUND_CLASS1_NEOEPITOPES.out.csv, by:0)) - ch_versions = ch_versions.mix(MHCFLURRY_PREDICTNEOEPITOPESCLASS1.out.versions) - } - - emit: - // Define the information that is returned by this workflow - versions = ch_versions - ch_predicted_possible_neoepitopes = ch_predicted_possible_neoepitopes -} diff --git a/subworkflows/local/predict_class2.nf b/subworkflows/local/predict_class2.nf deleted file mode 100644 index e4af7c2c..00000000 --- a/subworkflows/local/predict_class2.nf +++ /dev/null @@ -1,65 +0,0 @@ -/* - * Perform the class 2 prediction when the parameter --predict_class_2 is provided and --skip_quantification is not - */ - -include { MHCNUGGETS_PEPTIDESCLASS2PRE } from '../../modules/local/mhcnuggets_peptidesclass2pre' -include { MHCNUGGETS_PREDICTPEPTIDESCLASS2 } from '../../modules/local/mhcnuggets_predictpeptidesclass2' -include { MHCNUGGETS_PEPTIDESCLASS2POST } from '../../modules/local/mhcnuggets_peptidesclass2post' -include { PREDICT_POSSIBLE_NEOEPITOPES as PREDICT_POSSIBLE_CLASS2_NEOEPITOPES } from '../../modules/local/predict_possible_neoepitopes' -include { RESOLVE_FOUND_NEOEPITOPES as RESOLVE_FOUND_CLASS2_NEOEPITOPES } from '../../modules/local/resolve_found_neoepitopes' -include { MHCNUGGETS_NEOEPITOPESCLASS2PRE } from '../../modules/local/mhcnuggets_neoepitopesclass2pre' -include { MHCNUGGETS_PREDICTNEOEPITOPESCLASS2 } from '../../modules/local/mhcnuggets_predictneoepitopesclass2' -include { MHCNUGGETS_NEOEPITOPESCLASS2POST } from '../../modules/local/mhcnuggets_neoepitopesclass2post' - -workflow PREDICT_CLASS2 { - take: - mztab - peptides_class_2_alleles - ch_vcf_from_sheet - - main: - ch_versions = Channel.empty() - ch_predicted_possible_neoepitopes = Channel.empty() - alleles = peptides_class_2_alleles.map{meta, alleles -> [[id:meta], alleles]} - - // Preprocess found peptides for MHCNuggets prediction class 2 - MHCNUGGETS_PEPTIDESCLASS2PRE(mztab) - ch_versions = ch_versions.mix(MHCNUGGETS_PEPTIDESCLASS2PRE.out.versions) - - // Predict found peptides using MHCNuggets class 2 - MHCNUGGETS_PREDICTPEPTIDESCLASS2( - MHCNUGGETS_PEPTIDESCLASS2PRE.out.preprocessed - .join(alleles) - ) - ch_versions = ch_versions.mix(MHCNUGGETS_PREDICTPEPTIDESCLASS2.out.versions) - // Postprocess predicted MHCNuggets peptides class 2 - MHCNUGGETS_PEPTIDESCLASS2POST( MHCNUGGETS_PREDICTPEPTIDESCLASS2.out.csv.join(MHCNUGGETS_PEPTIDESCLASS2PRE.out.geneID, by:0) ) - ch_versions = ch_versions.mix(MHCNUGGETS_PEPTIDESCLASS2POST.out.versions) - if ( params.include_proteins_from_vcf ) { - // Predict all possible class 2 neoepitopes from vcf - PREDICT_POSSIBLE_CLASS2_NEOEPITOPES(alleles.combine(ch_vcf_from_sheet, by:0)) - ch_versions = ch_versions.mix(PREDICT_POSSIBLE_CLASS2_NEOEPITOPES.out.versions) - ch_predicted_possible_neoepitopes = PREDICT_POSSIBLE_CLASS2_NEOEPITOPES.out.csv - // Resolve found class 2 neoepitopes - RESOLVE_FOUND_CLASS2_NEOEPITOPES( - mztab - .map{ it -> [it[0].sample, it[1]] } - .combine( ch_predicted_possible_neoepitopes, by:0) - ) - ch_versions = ch_versions.mix(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.versions) - // Preprocess resolved neoepitopes in a format that MHCNuggets understands - MHCNUGGETS_NEOEPITOPESCLASS2PRE(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.csv) - ch_versions = ch_versions.mix(MHCNUGGETS_NEOEPITOPESCLASS2PRE.out.versions) - // Predict class 2 MHCNuggets - MHCNUGGETS_PREDICTNEOEPITOPESCLASS2(MHCNUGGETS_NEOEPITOPESCLASS2PRE.out.preprocessed.join(alleles, by:0)) - ch_versions = ch_versions.mix(MHCNUGGETS_PREDICTNEOEPITOPESCLASS2.out.versions) - // Class 2 MHCNuggets Postprocessing - MHCNUGGETS_NEOEPITOPESCLASS2POST(RESOLVE_FOUND_CLASS2_NEOEPITOPES.out.csv.join(MHCNUGGETS_PREDICTNEOEPITOPESCLASS2.out.csv, by:0)) - ch_versions = ch_versions.mix(MHCNUGGETS_NEOEPITOPESCLASS2POST.out.versions) - } - - emit: - // Define the information that is returned by this workflow - versions = ch_versions - ch_predicted_possible_neoepitopes = ch_predicted_possible_neoepitopes -} diff --git a/subworkflows/local/refine_fdr.nf b/subworkflows/local/refine_fdr.nf deleted file mode 100644 index fdb1e9aa..00000000 --- a/subworkflows/local/refine_fdr.nf +++ /dev/null @@ -1,52 +0,0 @@ -/* - * Perform an additional step where the process are collected - * that are called when the parameter "refine_fdr" is provided - */ - -include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPERC } from '../../modules/local/openms_mztabexporter' -include { OPENMS_MZTABEXPORTER as OPENMS_MZTABEXPORTERPSM } from '../../modules/local/openms_mztabexporter' -include { MHCFLURRY_PREDICTPSMS } from '../../modules/local/mhcflurry_predictpsms' -include { OPENMS_PERCOLATORADAPTER } from '../../modules/local/openms_percolatoradapter' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_PSMS } from '../../modules/nf-core/openms/idfilter/main' -include { OPENMS_IDFILTER as OPENMS_IDFILTER_REFINED } from '../../modules/nf-core/openms/idfilter/main' - -workflow REFINE_FDR { - // Define the input parameters - take: - filtered_perc_output - psm_features - classI_alleles - - main: - ch_versions = Channel.empty() - // Export filtered percolator results as mztab - OPENMS_MZTABEXPORTERPERC( filtered_perc_output ) - ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTERPERC.out.versions) - // Export psm results as mztab - OPENMS_MZTABEXPORTERPSM( psm_features ) - ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTERPSM.out.versions) - // Predict psm results using mhcflurry to shrink search space - MHCFLURRY_PREDICTPSMS( - 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]]) - ) - ch_versions = ch_versions.mix(MHCFLURRY_PREDICTPSMS.out.versions) - - // Filter psm results by shrinked search space - // TODO: Check if filtering works properly when reevaluating this subworkflow - OPENMS_IDFILTER_PSMS(psm_features.combine( MHCFLURRY_PREDICTPSMS.out.idxml, by: [0] )) - ch_versions = ch_versions.mix(OPENMS_IDFILTER_PSMS.out.versions) - // Recompute percolator fdr on shrinked search space - OPENMS_PERCOLATORADAPTER( OPENMS_IDFILTER_PSMS.out.filtered ) - ch_versions = ch_versions.mix(OPENMS_PERCOLATORADAPTER.out.versions) - // Filter results by refined fdr - OPENMS_IDFILTER_REFINED(OPENMS_PERCOLATORADAPTER.out.idxml.flatMap { it -> [tuple(it[0], it[1], [])]}) - ch_versions = ch_versions.mix(OPENMS_IDFILTER_REFINED.out.versions) - emit: - // Define the information that is returned by this workflow - filter_refined_q_value = OPENMS_IDFILTER_REFINED.out.filtered - versions = ch_versions -} From e3ed5332498f791903e0cd163adb01077b60d6d0 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Sun, 12 May 2024 17:50:07 +0000 Subject: [PATCH 085/117] fix prettier --- conf/modules.config | 213 +--------- nextflow.config | 86 ++-- nextflow_schema.json | 397 ++++++++---------- .../utils_nfcore_mhcquant_pipeline/main.nf | 26 -- workflows/mhcquant.nf | 76 +--- 5 files changed, 225 insertions(+), 573 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index 44b08b64..59a325fe 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -90,31 +90,6 @@ process { ] } - withName: 'OPENMS_IDFILTER_PSMS' { - ext.prefix = {"${meta.id}_pred_filtered"} - ext.args = "-whitelist:ignore_modifications" - ext.args2 = "-whitelist:peptides" - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - - withName: 'OPENMS_IDFILTER_REFINED' { - ext.args = [ - "-remove_decoys", - "-precursor:length '${params.peptide_min_length}:${params.peptide_max_length}'", - "-delete_unreferenced_peptide_hits", - (params.fdr_threshold == '0.01') ? "-score:pep 0.05" : "-score:pep " + params.fdr_threshold - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - withName: 'OPENMS_IDRIPPER' { publishDir = [ enabled: false @@ -181,21 +156,6 @@ process { ] } - withName: 'GENERATE_PROTEINS_FROM_VCF' { - ext.args = [ - "-t ${params.variant_annotation_style}", - "-r ${params.variant_reference}", - params.variant_indel_filter ? "-fINDEL" : "", - params.variant_frameshift_filter ? "-fFS" : "", - params.variant_snp_filter ? "-fSNP" : "" - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}"}, - mode: params.publish_dir_mode, - pattern: '*.fasta' - ] - } - withName: 'OPENMS_FILEFILTER' { publishDir = [ enabled: false @@ -224,6 +184,7 @@ process { withName: 'OPENMS_COMETADAPTER' { ext.args = [ "-precursor_mass_tolerance ${params.precursor_mass_tolerance}", + "-precursor_error_units ${params.precursor_error_units}", "-fragment_mass_tolerance ${params.fragment_mass_tolerance}", "-fragment_bin_offset ${params.fragment_bin_offset}", "-instrument ${params.instrument}", @@ -274,7 +235,6 @@ process { "-testFDR 0.05", "-enzyme no_enzyme", "-subset_max_train ${params.subset_max_train}", - "-doc ${params.description_correct_features} ", "-post_processing_tdc", (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" ].join(' ').trim() @@ -341,177 +301,6 @@ process { } } - - -// Refine on predicted subset -process { - - if (params.refine_fdr_on_predicted_subset && params.predict_class_1) { - withName: 'OPENMS_MZTABEXPORTERPERC' { - ext.prefix = {"${meta.sample}_${meta.condition}_all_ids_merged_psm_perc_filtered"} - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.mzTab' - ] - } - - withName: 'OPENMS_MZTABEXPORTERPSM' { - ext.prefix = {"${meta.sample}_${meta.condition}_all_ids_merged"} - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.mzTab' - ] - } - - withName: 'MHCFLURRY_PREDICTPSMS' { - publishDir = [ - path: {"${params.outdir}/intermediate_results/MHCFLURRY_PREDICTPSMS"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - - withName: 'REFINE_FDR:OPENMS_PERCOLATORADAPTER' { - ext.prefix = {"${meta.id}_perc_subset"} - ext.args = [ - "-seed 4711", - "-trainFDR 0.05", - "-testFDR 0.05", - "-enzyme no_enzyme", - "-subset_max_train ${params.subset_max_train}", - "-doc ${params.description_correct_features} ", - (params.fdr_level != 'psm_level_fdrs') ? "-" + params.fdr_level : "" - ].join(' ').trim() - publishDir = [ - path: {"${params.outdir}/intermediate_results/refined_fdr"}, - mode: params.publish_dir_mode, - pattern: '*.idXML' - ] - } - } -} - -// Class I prediction -process { - - if (params.predict_class_1 & !params.skip_quantification) { - withName: 'MHCFLURRY_PREDICTPEPTIDESCLASS1' { - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.fasta' - ] - } - } - - if (params.predict_class_1 & !params.skip_quantification & params.include_proteins_from_vcf) { - withName: 'PREDICT_POSSIBLE_CLASS1_NEOEPITOPES' { - ext.prefix = {"${meta}_vcf_neoepitopes"} - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - - withName: 'RESOLVE_FOUND_CLASS1_NEOEPITOPES' { - ext.prefix = {"${meta.sample}_found_neoepitopes"} - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - - withName: 'MHCFLURRY_PREDICTNEOEPITOPESCLASS1' { - publishDir = [ - path: {"${params.outdir}/class_1_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - } -} - -// Class II prediction -process { - - if (params.predict_class_2 & !params.skip_quantification) { - - withName: 'MHCNUGGETS_PEPTIDESCLASS2PRE' { - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*_peptides' - ] - } - - withName: 'MHCNUGGETS_PREDICTPEPTIDESCLASS2' { - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*_class_2' - ] - } - - withName: 'MHCNUGGETS_PEPTIDESCLASS2POST' { - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - } - - if (params.predict_class_2 & !params.skip_quantification & params.include_proteins_from_vcf) { - - withName: 'PREDICT_POSSIBLE_CLASS2_NEOEPITOPES' { - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - - withName: 'RESOLVE_FOUND_CLASS2_NEOEPITOPES' { - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - - withName: 'MHCNUGGETS_NEOEPITOPESCLASS2PRE' { - ext.prefix = {"${meta}_mhcnuggets_preprocessed"} - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*${ext.prefix}' - ] - } - - withName: 'MHCNUGGETS_PREDICTNEOEPITOPESCLASS2' { - ext.prefix = {"${meta}_predicted_neoepitopes_class_2"} - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*${ext.prefix}' - ] - } - - withName: 'MHCNUGGETS_NEOEPITOPESCLASS2POST' { - publishDir = [ - path: {"${params.outdir}/class_2_bindings"}, - mode: params.publish_dir_mode, - pattern: '*.csv' - ] - } - } -} - - process { if (params.annotate_ions) { diff --git a/nextflow.config b/nextflow.config index 48a28039..12736cd5 100644 --- a/nextflow.config +++ b/nextflow.config @@ -11,63 +11,40 @@ params { // Input options input = null outdir = null - fasta = "data/*.fasta" + fasta = null // Workflow options - allele_sheet = null - include_proteins_from_vcf = false - predict_class_1 = false - predict_class_2 = false - refine_fdr_on_predicted_subset = false 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 - activation_method = 'ALL' - description_correct_features = 0 - digest_mass_range = "800:2500" + run_centroidisation = false + filter_mzml = false + skip_quantification = true + annotate_ions = false + + // Comet search parameters + default_params_file_comet = ' ' + instrument = 'high_res' enzyme = 'unspecific cleavage' - fdr_threshold = 0.01 - fdr_level = 'peptide_level_fdrs' - fixed_mods = ' ' + activation_method = 'ALL' + digest_mass_range = '800:2500' + prec_charge = '2:3' + precursor_mass_tolerance = 5 + precursor_error_units = 'ppm' fragment_bin_offset = 0.0 fragment_mass_tolerance = 0.01 - instrument = 'high_res' - default_params_file_comet = ' ' - klammer = false - max_rt_alignment_shift = 300 number_mods = 3 + fixed_mods = ' ' + variable_mods = 'Oxidation (M)' num_hits = 1 - peptide_min_length = 8 - peptide_max_length = 12 - pick_ms_levels = 2 - prec_charge = '2:3' - precursor_mass_tolerance = 5 - quantification_fdr = null - quantification_min_prob = 0 - quantification_mz_window = 5 - quantification_rt_window = 0 - quantification_peak_width = 60 - quantification_min_peak_width = 0.2 - quantification_mapping_tolerance= 0 - refine_fdr_on_predicted_subset = false - remove_precursor_peak = false - run_centroidisation = false - skip_quantification = false - spectrum_batch_size = 0 - subset_max_train = 0 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 = null - annotate_ions = false - filter_mzml = false + remove_precursor_peak = false + spectrum_batch_size = 0 + + // Preprocessing settings + pick_ms_levels = 2 // MS2Rescore settings rescoring_engine = 'percolator' @@ -75,6 +52,25 @@ params { ms2pip_model = 'Immuno-HCD' deeplc_calibration_set_size = 0.15 + // Percolator settings + fdr_threshold = 0.01 + fdr_level = 'peptide_level_fdrs' + subset_max_train = 0 + + // IDfilter settings + peptide_min_length = 8 + peptide_max_length = 12 + + // Quantification and alignment settings + max_rt_alignment_shift = 300 + quantification_fdr = null + quantification_min_prob = 0 + quantification_mz_window = 5 + quantification_rt_window = 0 + quantification_peak_width = 60 + quantification_min_peak_width = 0.2 + quantification_mapping_tolerance = 0 + // MultiQC options multiqc_config = null multiqc_title = null @@ -289,7 +285,7 @@ dag { manifest { name = 'nf-core/mhcquant' - author = """Leon Bichmann, Marissa Dubbelaar, Jonas Scheid, Steffen Lemke""" + author = """Jonas Scheid, Steffen Lemke, Leon Bichmann, Marissa Dubbelaar""" homePage = 'https://github.com/nf-core/mhcquant' description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' diff --git a/nextflow_schema.json b/nextflow_schema.json index c92162df..c81e02b3 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -20,7 +20,8 @@ "exists": true, "schema": "assets/schema_input.json", "mimetype": "text/csv", - "pattern": "^\\S+\\.tsv$" + "pattern": "^\\S+\\.tsv$", + "fa_icon": "fas fa-file" }, "outdir": { "type": "string", @@ -46,89 +47,135 @@ "title": "Database Options", "type": "object", "fa_icon": "fas fa-database", - "description": "", - "default": "", + "description": "Decoy Database generation settings", + "required": ["fasta"], "properties": { "fasta": { "type": "string", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-file", "pattern": ".fasta$", "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." - }, - "include_proteins_from_vcf": { - "type": "boolean", - "fa_icon": "fas fa-file-code", - "description": "Set depending on whether variants should be translated to proteins and included into your fasta for database search." + "help_text": "Path to the protein database file" }, "skip_decoy_generation": { "type": "boolean", "fa_icon": "fas fa-fast-forward", - "description": "Add this parameter when you want to skip the generation of the decoy database, the consequence is that it prevents the generation of variants and FDR refinement", - "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 appending variants to the database and if not using reversed decoys the subset refinement FDR option will not work." + "description": "Add this parameter when you want to skip the generation of the decoy database.", + "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_'." } } }, "preprocessing": { - "title": "Preprocessing", + "title": "Spectrum preprocessing", "type": "object", - "fa_icon": "fas fa-microchip", - "description": "", + "fa_icon": "fas fa-arrows-to-circle", + "description": "Define pre-search settings", "default": "", "properties": { + "run_centroidisation": { + "type": "boolean", + "fa_icon": "fas fa-border-center-v", + "default": false, + "description": "Include the flag when the specified ms level is not centroided (default=false). " + }, "pick_ms_levels": { "type": "integer", "fa_icon": "fas fa-layer-group", "default": 2, "description": "Specify the MS levels for which the peak picking is applied (unless you use `--run_centroidisation`)." }, - "run_centroidisation": { + "filter_mzml": { "type": "boolean", - "fa_icon": "fas fa-border-center-v", "default": false, - "description": "Include the flag when the specified ms level is not centroided (default=false). " + "fa_icon": "fas fa-filter", + "description": "Clean up spectrum files and remove artificial charge 0 peptides." } } }, - "mass_spectrometry_data_processing": { - "title": "Mass Spectrometry Data Processing", + "search_settings": { + "title": "Database Search Settings", "type": "object", - "fa_icon": "fas fa-waveform-lines", + "fa_icon": "fas fa-magnifying-glass", "description": "", "default": "", "properties": { - "peptide_min_length": { - "type": "integer", - "fa_icon": "fas fa-dash", - "default": 8, - "description": "Specify the minimum length of peptides to be considered after processing" + "instrument": { + "type": "string", + "default": "high_res", + "enum": ["high_res", "low_res"], + "hidden": true, + "fa_icon": "fas fa-wrench", + "description": "Comets theoretical_fragment_ions parameter: theoretical fragment ion peak representation, high_res: sum of intensities plus flanking bins, ion trap (low_res) ms/ms: sum of intensities of central M bin only" }, - "peptide_max_length": { - "type": "integer", - "fa_icon": "fas fa-plus", - "default": 12, - "description": "Specify the maximum length of peptides to be considered after processing" + "enzyme": { + "type": "string", + "fa_icon": "fas fa-scissors", + "default": "unspecific cleavage", + "enum": [ + "unspecific cleavage", + "no cleavage", + "Arg-C/P", + "Asp-N", + "Lys-C", + "Lys-N", + "Chymotrypsin", + "CNBr", + "Trypsin", + "Arg-C", + "PepsinA", + "Trypsin/P", + "glutamyl endopeptidase" + ], + "description": "Specify which enzymatic restriction should be applied", + "hidden": true, + "help_text": "For HLA peptides rarely other enzymes are used, however most enzymes such as for example 'Trypsin' are available." }, - "fragment_mass_tolerance": { - "type": "number", - "default": 0.01, - "fa_icon": "fas fa-indent", - "description": "Specify the fragment mass tolerance to be used for the comet database search.", - "help_text": "For High-Resolution instruments a fragment mass tolerance value of 0.02 is recommended. (See the Comet parameter documentation: eg. 0.02)" + "activation_method": { + "type": "string", + "fa_icon": "fas fa-star-shooting", + "default": "ALL", + "enum": ["ALL", "CID", "ECD", "ETD", "PQD", "HCD", "IRMPD"], + "description": "Specify which fragmentation method was used in the MS acquisition", + "help_text": "If not specified, `ALL` tries to infer the fragmentation method based on the spectrum file" + }, + "digest_mass_range": { + "type": "string", + "fa_icon": "fas fa-line-height", + "description": "Specify the mass range in Dalton that peptides should fulfill to be considered for peptide spectrum matching." + }, + "prec_charge": { + "type": "string", + "fa_icon": "fas fa-bolt", + "description": "Specify the precursor charge range that peptides should fulfill to be considered for peptide spectrum matching." }, "precursor_mass_tolerance": { "type": "integer", - "fa_icon": "fas fa-indent", + "fa_icon": "fas fa-think-peaks", "default": 5, - "description": "Specify the precursor mass tolerance to be used for the comet database search.", - "help_text": " For High-Resolution instruments a precursor mass tolerance value of 5ppm is recommended. (eg. 5)" + "description": "Specify the precursor mass tolerance to be used for the Comet database search.", + "help_text": "For high-resolution instruments a precursor mass tolerance value of 5ppm is recommended. (eg. 5)" + }, + "precursor_error_units": { + "type": "string", + "fa_icon": "fas fa-think-peaks", + "default": "ppm", + "enum": ["ppm", "Da", "amu"], + "description": "Specify the unit of the precursor mass tolerance to be used for the Comet database search." }, "fragment_bin_offset": { "type": "number", - "fa_icon": "fas fa-indent", + "fa_icon": "fas fa-pipe", "default": 0.0, + "hidden": true, "description": "Specify the fragment bin offset to be used for the comet database search.", - "help_text": "For High-Resolution instruments a fragment bin offset of 0 is recommended. (See the Comet parameter documentation: eg. 0)" + "help_text": "For high-resolution instruments a fragment bin offset of 0 is recommended. (See the Comet parameter documentation: https://uwpr.github.io/Comet/parameters/parameters_202401/).\n This parameter needs to be combined with `fragment_bin_tol` parameter" + }, + "fragment_mass_tolerance": { + "type": "number", + "default": 0.01, + "fa_icon": "fas fa-pipe", + "description": "Specify the fragment mass tolerance to be used for the comet database search.", + "help_text": "For high-resolution instruments a fragment mass tolerance value of 0.02 is recommended\n(See the Comet parameter documentation: https://uwpr.github.io/Comet/parameters/parameters_202401/).\nThe OpenCometAdapter mulitplies this parameter with 2 to align with other search engines." }, "number_mods": { "type": "integer", @@ -136,199 +183,136 @@ "default": 3, "description": "Specify the maximum number of modifications that should be contained in a peptide sequence match." }, - "num_hits": { - "type": "integer", - "fa_icon": "fas fa-hashtag", - "default": 1, - "description": "Specify the number of hits that should be reported for each spectrum." - }, - "digest_mass_range": { - "type": "string", - "fa_icon": "fas fa-chard-line", - "default": "800:2500", - "description": "Specify the mass range that peptides should fulfill to be considered for peptide spectrum matching." - }, - "prec_charge": { - "type": "string", - "fa_icon": "fas fa-input-numeric", - "default": "2:3", - "description": "Specify the precursor charge range that peptides should fulfill to be considered for peptide spectrum matching." - }, - "activation_method": { - "type": "string", - "fa_icon": "fas fa-file-code", - "default": "ALL", - "description": "Specify which fragmentation method was used in the MS acquisition", - "enum": ["ALL", "CID", "ECD", "ETD", "PQD", "HCD", "IRMPD"] - }, - "enzyme": { - "type": "string", - "fa_icon": "fas fa-dna", - "default": "unspecific cleavage", - "description": "Specify which enzymatic restriction should be applied", - "hidden": true, - "help_text": " for HLA peptides rarely other enzymes are used, however most enzymes such as for example 'Trypsin' are available (see OpenMS enzymes)" - }, - "max_rt_alignment_shift": { - "type": "integer", - "fa_icon": "fas fa-slider", - "default": 300, - "description": "Set a maximum retention time shift for the linear rt alignment" - }, "fixed_mods": { "type": "string", "fa_icon": "fas fa-cubes-stacked", "description": "Specify which fixed modifications should be applied to the database search", - "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" + "help_text": "e.g. 'Carbamidomethyl (C)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html).\nMultiple modifications can be specified by separating commas:`Oxidation (M),Carbamidomethyl (C)`" }, "variable_mods": { "type": "string", "fa_icon": "fas fa-cubes-stacked", "default": "Oxidation (M)", "description": "Specify which variable modifications should be applied to the database search", - "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html)" + "help_text": "e.g. 'Oxidation (M)' (see OpenMS modifications; for a list of options, see parameter description on https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html).\nMultiple modifications can be specified by separating commas:`Oxidation (M),Carbamidomethyl (C)`" + }, + "num_hits": { + "type": "integer", + "fa_icon": "fas fa-hashtag", + "default": 1, + "description": "Specify the number of hits that should be reported for each spectrum." }, "use_x_ions": { "type": "boolean", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-wave-sine", "description": "Include x ions into the peptide spectrum matching" }, "use_z_ions": { "type": "boolean", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-wave-sine", "description": "Include z ions into the peptide spectrum matching" }, "use_a_ions": { "type": "boolean", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-wave-sine", "description": "Include a ions into the peptide spectrum matching" }, "use_c_ions": { "type": "boolean", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-wave-sine", "description": "Include c ions into the peptide spectrum matching" }, "use_NL_ions": { "type": "boolean", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-wave-sine", "description": "Include NL ions into the peptide spectrum matching" }, "remove_precursor_peak": { "type": "boolean", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-pipe", "description": "Include if you want to remove all peaks around precursor m/z", "default": false }, "spectrum_batch_size": { "type": "integer", - "fa_icon": "fas fa-wave-sine", + "fa_icon": "fas fa-truck-fast", "default": 0, + "hidden": true, "description": "Size of Spectrum batch for Comet processing (Decrease/Increase depending on Memory Availability)" }, - "vcf_sheet": { - "type": "string", - "fa_icon": "fas fa-file-code", - "pattern": "^\\S+\\.tsv$", - "description": "Specify a .tsv file containing the information about genomic variants (vcf files < v.4.2) for each sample.", - "help_text": "| Sample | VCF_FileName |\n| -------------| :---------------------:|\n| MM15_Melanom | data/MM15_variants.vcf |\n| MM17_Melanom | data/MM17_variants.vcf |" - }, - "annotate_ions": { - "type": "boolean", - "default": "false", - "fa_icon": "fas fa-tags", - "description": "Set this option to create documents that are created to perform the ion annotation" - }, - "instrument": { - "type": "string", - "default": "high_res", - "fa_icon": "fas fa-wrench", - "description": "Comets theoretical_fragment_ions parameter: theoretical fragment ion peak representation, high-res: sum of intensities plus flanking bins, ion trap (low-res) ms/ms: sum of intensities of central M bin only" - }, "default_params_file_comet": { "type": "string", "fa_icon": "fas fa-file-code", - "description": "Default Comet params file. All parameters of this take precedence." - }, - "filter_mzml": { - "type": "boolean", - "fa_icon": "fas fa-file-code", - "description": "Clean up mzml files and remove artificial charge 0 peptides." + "hidden": true, + "description": "Specify custom Comet params file. All parameters of this take precedence." } } }, - "rescoring": { - "title": "Rescoring", + "rescoring_settings": { + "title": "Rescoring settings", "type": "object", "fa_icon": "fas fa-star-half-stroke", "description": "", "default": "", "properties": { - "fdr_level": { - "type": "string", - "fa_icon": "fas fa-rectangle-code", - "default": "peptide_level_fdrs", - "description": "Specify the level at which the false discovery rate should be computed.", - "enum": ["peptide_level_fdrs", "psm_level_fdrs", "protein_level_fdrs"] - }, - "fdr_threshold": { - "type": "number", - "fa_icon": "fas fa-less-than", - "default": 0.01, - "description": "Specify the false discovery rate threshold at which peptide hits should be selected." - }, "rescoring_engine": { "type": "string", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-wrench", "default": "percolator", "description": "Specify the rescoring engine that should be used for rescoring. Either percolator or mokapot", "enum": ["percolator", "mokapot"] }, "feature_generators": { "type": "string", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-head-side-gear", "default": "deeplc,ms2pip", "description": "Specify the feature generator that should be used for rescoring. One or multiple of basic,ms2pip,deeplc,ionmob" }, "ms2pip_model": { "type": "string", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-head-side-gear", "default": "Immuno-HCD", + "enum": [ + "Immuno-HCD", + "timsTOF", + "CID", + "CIDch2", + "CID-TMT", + "TMT", + "HCD", + "HCDch2", + "TTOF5600", + "iTRAQ", + "iTRAQphospho" + ], "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." }, "deeplc_calibration_set_size": { "type": "number", - "fa_icon": "fas fa-file-code", + "fa_icon": "fas fa-head-side-gear", + "hidden": true, "default": 0.15, "description": "Specify the number or percentage of PSMs that should be used for calibration of the deeplc model." }, - "refine_fdr_on_predicted_subset": { - "type": "boolean", - "fa_icon": "fas fa-arrows-repeat", - "help_text": "SubsetFDR makes use of binding predictions applying the tool mhcflurry to subset all PSMs not passing the q-value threshold. If specified the FDR will be refined using Percolator on the subset of predicted binders among all PSMs resulting in an increased identification rate. (Please be aware that this option is only available for MHC class I data of alleles that are supported by mhcflurry)", - "description": "Set if MHCquant should be run in SubsetFDR mode" - }, - "subset_affinity_threshold": { - "type": "integer", - "fa_icon": "fas fa-pen", - "default": 500, - "description": "Affinity threshold (nM) used to define binders for PSM subset selection in the FDR refinement procedure" - }, - "description_correct_features": { - "type": "integer", - "fa_icon": "fas fa-pen", - "description": "Specify percolator descriptor feature set", - "help_text": "See percolator description (https://github.com/percolator/percolator/wiki/Retention-time-and-calibration)" + "fdr_level": { + "type": "string", + "fa_icon": "fas fa-rectangle-code", + "default": "peptide_level_fdrs", + "description": "Specify the level at which the false discovery rate should be computed.", + "enum": ["peptide_level_fdrs", "psm_level_fdrs", "protein_level_fdrs"] }, - "klammer": { - "type": "boolean", - "fa_icon": "fas fa-microchip", - "description": "Use klammer retention time features for Percolator rescoring", - "help_text": "https://pubs.acs.org/doi/10.1021/ac070262k" + "fdr_threshold": { + "type": "number", + "fa_icon": "fas fa-less-than", + "default": 0.01, + "description": "Specify the false discovery rate threshold at which peptide hits should be selected." }, "subset_max_train": { "type": "integer", + "hidden": true, + "default": 0, "fa_icon": "fas fa-train-track", - "description": "Maximum subset for percolator training iterations" + "description": "Maximum subset for Percolator training iterations" } } }, @@ -341,104 +325,86 @@ "properties": { "skip_quantification": { "type": "boolean", + "default": true, "fa_icon": "fas fa-fast-forward", "description": "Skip quantification and only yield peptide identifications" }, + "max_rt_alignment_shift": { + "type": "integer", + "fa_icon": "fas fa-align-center", + "default": 300, + "description": "Set a maximum retention time shift for the linear RT alignment" + }, "quantification_fdr": { "type": "boolean", + "hidden": true, "fa_icon": "fas fa-less-than", "description": "Compute FDR for the targeted approach", "help_text": "(Weisser H. and Choudhary J.S. J Proteome Res. 2017 Aug 4)" }, "quantification_min_prob": { "type": "number", + "hidden": true, + "default": 0, "description": "Specify a cut off probability value for quantification events as a filter" }, "quantification_mz_window": { "type": "number", + "hidden": true, + "default": 5, "description": "Specify a m/z window for matching between runs" }, "quantification_rt_window": { "type": "number", + "hidden": true, + "default": 0, "description": "Specify a rt window for matching between runs" }, "quantification_mapping_tolerance": { "type": "number", + "hidden": true, + "default": 0, "description": "Specify a rt mapping tolerance for mapping features between runs" }, "quantification_peak_width": { "type": "number", + "hidden": true, + "default": 60, "description": "Specify a peak width for feature extraction" }, "quantification_min_peak_width": { "type": "number", + "hidden": true, + "default": 0.2, "description": "Specify a minimum peak width for quantification" } } }, - "mhc_affinity_prediction": { - "title": "MHC affinity prediction", - "type": "object", - "fa_icon": "fas fa-magnifying-glass", - "description": "", - "default": "", - "properties": { - "allele_sheet": { - "type": "string", - "fa_icon": "fas fa-file-code", - "pattern": "^\\S+\\.tsv$", - "description": "Specify a .tsv file containing the MHC alleles of your probes as well as their metadata such as SampleID.", - "help_text": "| Sample | HLA_Alleles_Class_1 | HLA_Alleles_Class_2 |\n| -------------| :----------------------------------------------:| ------------------------------------------:|\n| MM15_Melanom | `A*03:01;A*68:01;B*27:05;B*35:03;C*02:02;C*04:01` | `HLA-DRB1*01:01;HLA-DQB1*03:19;HLA-DQA1*05:01` |\n| MM17_Melanom | `A*02:01;B*07:01;B*26:01;C*11:01;C*01:01` | `HLA-DRB1*01:02;HLA-DRB3*02:02;HLA-DRB4*01:03` |\n" - }, - "predict_class_1": { - "type": "boolean", - "fa_icon": "fas fa-circle-1", - "description": "Set flag depending on whether MHC class 1 binding predictions using the tool mhcflurry should be run." - }, - "predict_class_2": { - "type": "boolean", - "fa_icon": "fas fa-circle-2", - "description": "Set flag depending on whether MHC class 2 binding predictions using the tool mhcnuggets should be run." - } - } - }, - "variant_options": { - "title": "Variant Options", + "post_processing": { + "title": "Post Processing", "type": "object", - "fa_icon": "fas fa-dna", + "fa_icon": "fas fa-waveform-lines", "description": "", "default": "", "properties": { - "variant_reference": { - "type": "string", - "fa_icon": "fas fa-file", - "description": "Specify genomic reference used for variant annotation", - "enum": ["GRCH37", "GRCH38"], - "default": "GRCH38" - }, - "variant_annotation_style": { - "type": "string", - "fa_icon": "fas fa-file", - "description": "Specify style of tool used for variant annotation - currently supported", - "enum": ["SNPEFF", "VEP", "ANNOVAR"], - "default": "SNPEFF" - }, - "variant_indel_filter": { - "type": "boolean", + "peptide_min_length": { + "type": "integer", "fa_icon": "fas fa-filter", - "description": "Set this option to not consider insertions and deletions for variant translation", - "default": false + "default": 8, + "description": "Specify the minimum length of peptides to be considered after processing" }, - "variant_frameshift_filter": { - "type": "boolean", + "peptide_max_length": { + "type": "integer", "fa_icon": "fas fa-filter", - "description": "Set this option to not consider frameshifts for variant translation", - "default": false + "default": 12, + "description": "Specify the maximum length of peptides to be considered after processing" }, - "variant_snp_filter": { + "annotate_ions": { "type": "boolean", - "fa_icon": "fas fa-filter", - "description": "Set this option to not consider snps for variant translation" + "default": false, + "fa_icon": "fas fa-tags", + "description": "Create tsv files containing information about the MS2 ion annotations after processing.", + "help_text": "The resulting tsv files should aid in spectrum validation downstream analyses" } } }, @@ -655,19 +621,16 @@ "$ref": "#/definitions/preprocessing" }, { - "$ref": "#/definitions/mass_spectrometry_data_processing" + "$ref": "#/definitions/search_settings" }, { - "$ref": "#/definitions/rescoring" + "$ref": "#/definitions/rescoring_settings" }, { "$ref": "#/definitions/quantification_options" }, { - "$ref": "#/definitions/mhc_affinity_prediction" - }, - { - "$ref": "#/definitions/variant_options" + "$ref": "#/definitions/post_processing" }, { "$ref": "#/definitions/institutional_config_options" diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index 7bfd2d71..ba086c31 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -161,32 +161,6 @@ def validateInputSamplesheet(input) { return [ metas[0], fastqs ] } -// MHC affinity prediction -if (params.predict_class_1 || params.predict_class_2) { - Channel.from(file(params.allele_sheet, checkIfExists: true)) - .splitCsv(header: true, sep:'\t') - .multiMap { col -> - classI: ["${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(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(it[0].toString(), it[1])] } - .set { peptides_class_2_alleles } - } -} - // // Generate methods description for MultiQC // diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index c14e7b69..fe16d1f4 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -21,11 +21,7 @@ include { OPENMS_MZTABEXPORTER } from '../modules/local/openms_mztabexport // // SUBWORKFLOW: Loaded from subworkflows/local/ // -include { INCLUDE_PROTEINS } from '../subworkflows/local/include_proteins' -include { REFINE_FDR } from '../subworkflows/local/refine_fdr' include { QUANT } from '../subworkflows/local/quant' -include { PREDICT_CLASS1 } from '../subworkflows/local/predict_class1' -include { PREDICT_CLASS2 } from '../subworkflows/local/predict_class2' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -76,20 +72,7 @@ workflow MHCQUANT { other : true } .set { branched_ms_files } - // - // SUBWORKFLOW: Include protein information - // - // TODO: Temporary disabled because of outdated vcf parsing - //if (params.include_proteins_from_vcf) { - // // Include the proteins from the vcf file to the fasta file - // INCLUDE_PROTEINS(ch_fasta) - // ch_versions = ch_versions.mix(INCLUDE_PROTEINS.out.versions) - // ch_fasta_file = INCLUDE_PROTEINS.out.ch_fasta_file - // ch_vcf_from_sheet = INCLUDE_PROTEINS.out.ch_vcf_from_sheet - //} else { - // ch_fasta_file = ch_fasta - // ch_vcf_from_sheet = Channel.empty() - //} + // Decoy Database creation if (!params.skip_decoy_generation) { // Generate reversed decoy database OPENMS_DECOYDATABASE(ch_fasta) @@ -132,12 +115,6 @@ workflow MHCQUANT { } // Run comet database search - // TODO: Fix accordingly with vcf parsing - //if (params.include_proteins_from_vcf) { - // OPENMS_COMETADAPTER(ch_clean_mzml_file.join(ch_decoy_db, remainder:true)) - //} else { - // OPENMS_COMETADAPTER(ch_clean_mzml_file.combine(ch_fasta.map{ meta, fasta -> [fasta] })) - //} OPENMS_COMETADAPTER(ch_clean_mzml_file.combine(ch_decoy_db)) ch_versions = ch_versions.mix(OPENMS_COMETADAPTER.out.versions) @@ -191,24 +168,7 @@ workflow MHCQUANT { // Filter by percolator q-value OPENMS_IDFILTER_Q_VALUE(ch_rescored_runs.map {group_meta, idxml -> [group_meta, idxml, []]}) ch_versions = ch_versions.mix(OPENMS_IDFILTER_Q_VALUE.out.versions) - - // - // SUBWORKFLOW: Refine the FDR values on the predicted subset - // - if (params.refine_fdr_on_predicted_subset && params.predict_class_1) { - // Run the following subworkflow - REFINE_FDR ( - OPENMS_IDFILTER_Q_VALUE.out.filtered, - OPENMS_PSMFEATUREEXTRACTOR.out.idxml, - peptides_class_1_alleles - ) - ch_versions = ch_versions.mix(REFINE_FDR.out.versions) - // Define the outcome of the paramer to a fixed variable - ch_filter_q_value = REFINE_FDR.out.filter_refined_q_value - } else { - // Make sure that the columns that consists of the ID's, sample names and the idXML file names are returned - ch_filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.filtered - } + ch_filter_q_value = OPENMS_IDFILTER_Q_VALUE.out.filtered // // SUBWORKFLOW: QUANT @@ -221,6 +181,7 @@ workflow MHCQUANT { ch_output = ch_filter_q_value } + // Annotate Ions for follow-up spectrum validation if (params.annotate_ions) { // Join the ch_filtered_idxml and the ch_mzml_file ch_clean_mzml_file.map { meta, mzml -> [ groupKey([id: "${meta.sample}_${meta.condition}"], meta.group_count), mzml] } @@ -246,37 +207,6 @@ workflow MHCQUANT { OPENMS_MZTABEXPORTER(ch_output) ch_versions = ch_versions.mix(OPENMS_MZTABEXPORTER.out.versions) - // - // SUBWORKFLOW: Predict class I (neoepitopes) - // - // TODO: Temporary disabled because of outdated vcf parsing - //if (params.predict_class_1 & !params.skip_quantification) { - // PREDICT_CLASS1 ( - // OPENMS_MZTABEXPORTER.out.mztab, - // peptides_class_1_alleles, - // ch_vcf_from_sheet - // ) - // ch_versions = ch_versions.mix(PREDICT_CLASS1.out.versions) - // ch_predicted_possible_neoepitopes = PREDICT_CLASS1.out.ch_predicted_possible_neoepitopes - //} else { - // ch_predicted_possible_neoepitopes = Channel.empty() - //} - // - //// - //// SUBWORKFLOW: Predict class II (neoepitopes) - //// - //if (params.predict_class_2 & !params.skip_quantification) { - // PREDICT_CLASS2 ( - // OPENMS_MZTABEXPORTER.out.mztab, - // peptides_class_2_alleles, - // ch_vcf_from_sheet - // ) - // ch_versions = ch_versions.mix(PREDICT_CLASS2.out.versions) - // ch_predicted_possible_neoepitopes_II = PREDICT_CLASS2.out.ch_predicted_possible_neoepitopes - //} else { - // ch_predicted_possible_neoepitopes_II = Channel.empty() - //} - // // Collate and save software versions // From 45fa1d57564aed1f2fc3b0ff97bc8e9a8398c172 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Sun, 12 May 2024 17:50:41 +0000 Subject: [PATCH 086/117] remove legacy klammer param --- modules/local/openms_percolatoradapter.nf | 2 -- 1 file changed, 2 deletions(-) diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index a155dccc..c19718df 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -20,13 +20,11 @@ process OPENMS_PERCOLATORADAPTER { script: def prefix = task.ext.prefix ?: "${meta.id}_pout" def args = task.ext.args ?: '' - def klammer = (params.description_correct_features > 0 && params.klammer) ? "-klammer" : "" """ OMP_NUM_THREADS=$task.cpus \\ PercolatorAdapter -in $merged_with_features \\ -out ${prefix}.idXML \\ - $klammer \\ $args cat <<-END_VERSIONS > versions.yml From 3fc5faa3dfeed4ddd55c86054f4ea157fc93a2a4 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Sun, 12 May 2024 18:00:30 +0000 Subject: [PATCH 087/117] update docs --- docs/output.md | 96 ---------------------- docs/supported_class_1_alleles.md | 82 ------------------- docs/supported_class_2_alleles.md | 131 ------------------------------ 3 files changed, 309 deletions(-) delete mode 100644 docs/supported_class_1_alleles.md delete mode 100644 docs/supported_class_2_alleles.md diff --git a/docs/output.md b/docs/output.md index d2f460de..3018292a 100644 --- a/docs/output.md +++ b/docs/output.md @@ -88,104 +88,8 @@ This folder contains the intermediate results from various steps of the MHCquant - `{Sample}_{Condition}_matching_ions.tsv`: Contains ion annotations and additional metadata of peptides reported after peptide identification. -- `refined_fdr` (Only if `--refine_fdr_on_predicted_subset` is specified) - - - `*merged_psm_perc_filtered.mzTab` : This file export filtered percolator results (by q-value) as mzTab. - - - `*_all_ids_merged.mzTab` : Exportas all of the psm results as mztab. - - - `*perc_subset.idXML` : This file is the outcome of a second OpenMS `PercolatorAdapter` run. - - - `*pred_filtered.idXML` : Contains filtered PSMs prediction results by shrinked search space (outcome mhcflurry). - - - `{ID}_-_{filename}_filtered` : An outcome file of `OPENMS_IDFILTER_REFINED`. - - - -## 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 - -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 - -
    -Output files - -- `class_1_bindings/` - - - `*found_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - -- `class_2_bindings/` - - - `*found_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified -
    -This CSV 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 - -
    -Output files - -- `class_1_bindings/` - -- `*vcf_neoepitopes_class1.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_1` are specified - -- `class_2_bindings/` - -- `*vcf_neoepitopes_class2.csv`: Generated when `--include_proteins_from_vcf` and `--predict_class_2` are specified - -
    - -This CSV file 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 - -- `class_1_bindings/` - -- `*predicted_peptides_class_1.csv`: If `--predict_class_1` is specified, then this CSV is generated - -- `class_2_bindings/` - -- `*predicted_peptides_class_2.csv`: If `--predict_class_2` is specified, then this CSV is generated - -
    - -This folder contains 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 -``` - ### MultiQC
    diff --git a/docs/supported_class_1_alleles.md b/docs/supported_class_1_alleles.md deleted file mode 100644 index 467522d0..00000000 --- a/docs/supported_class_1_alleles.md +++ /dev/null @@ -1,82 +0,0 @@ -# Class 1 Alleles supported by MHCFlurry (13.04.2019) - -A*01:01 -A*02:01 -A*02:02 -A*02:03 -A*02:05 -A*02:06 -A*02:07 -A*02:11 -A*02:12 -A*02:16 -A*02:17 -A*02:19 -A*02:50 -A*03:01 -A*11:01 -A*23:01 -A*24:02 -A*24:03 -A*25:01 -A*26:01 -A*26:02 -A*26:03 -A*29:02 -A*30:01 -A*30:02 -A*31:01 -A*32:01 -A*33:01 -A*66:01 -A*68:01 -A*68:02 -A*68:23 -A*69:01 -A*80:01 -B*07:01 -B*07:02 -B*08:01 -B*08:02 -B*08:03 -B*14:02 -B*15:01 -B*15:02 -B*15:03 -B*15:09 -B*15:17 -B*18:01 -B*27:02 -B*27:03 -B*27:04 -B*27:05 -B*27:06 -B*35:01 -B*35:03 -B*37:01 -B*38:01 -B*39:01 -B*39:06 -B*40:01 -B*40:02 -B*42:01 -B*44:02 -B*44:03 -B*45:01 -B*46:01 -B*48:01 -B*51:01 -B*53:01 -B*54:01 -B*57:01 -B*58:01 -B*83:01 -C*03:03 -C*04:01 -C*05:01 -C*06:02 -C*07:02 -C*08:02 -C*12:03 -C*14:02 -C*15:02 diff --git a/docs/supported_class_2_alleles.md b/docs/supported_class_2_alleles.md deleted file mode 100644 index 4972360c..00000000 --- a/docs/supported_class_2_alleles.md +++ /dev/null @@ -1,131 +0,0 @@ -# Class 2 Alleles supported by MHCNuggets (05.07.2019) - -HLA-DPB1*01:01 -HLA-DPB1*02:01 -HLA-DPB1*03:01 -HLA-DPB1*04:01 -HLA-DPB1*04:02 -HLA-DPB1*05:01 -HLA-DPB1*09:01 -HLA-DPB1*11:01 -HLA-DPB1*14:01 -HLA-DPB1*20:01 -HLA-DQA1*01:01 -HLA-DQA1*01:02 -HLA-DQA1*03:01 -HLA-DQA1*05:01 -HLA-DQB1*02:01 -HLA-DQB1*02:02 -HLA-DQB1*03:01 -HLA-DQB1*03:02 -HLA-DQB1*03:19 -HLA-DQB1*04:02 -HLA-DQB1*05:01 -HLA-DQB1*05:02 -HLA-DQB1*05:03 -HLA-DQB1*06:02 -HLA-DQB1*06:03 -HLA-DQB1*06:04 -HLA-DRB1*01:01 -HLA-DRB1*01:02 -HLA-DRB1*01:03 -HLA-DRB1*03:01 -HLA-DRB1*03:02 -HLA-DRB1*03:03 -HLA-DRB1*03:04 -HLA-DRB1*03:05 -HLA-DRB1*04:01 -HLA-DRB1*04:02 -HLA-DRB1*04:03 -HLA-DRB1*04:04 -HLA-DRB1*04:05 -HLA-DRB1*04:06 -HLA-DRB1*04:07 -HLA-DRB1*04:11 -HLA-DRB1*07:01 -HLA-DRB1*08:01 -HLA-DRB1*08:02 -HLA-DRB1*08:03 -HLA-DRB1*08:04 -HLA-DRB1*09:01 -HLA-DRB1*10:01 -HLA-DRB1*11:01 -HLA-DRB1*11:02 -HLA-DRB1*11:03 -HLA-DRB1*11:04 -HLA-DRB1*12:01 -HLA-DRB1*12:02 -HLA-DRB1*13:01 -HLA-DRB1*13:02 -HLA-DRB1*13:03 -HLA-DRB1*13:04 -HLA-DRB1*13:05 -HLA-DRB1*14:01 -HLA-DRB1*14:02 -HLA-DRB1*15:01 -HLA-DRB1*15:02 -HLA-DRB1*15:03 -HLA-DRB1*16:01 -HLA-DRB1*16:02 -HLA-DRB3*01:01 -HLA-DRB3*02:02 -HLA-DRB3*03:01 -HLA-DRB4*01:01 -HLA-DRB4*01:03 -HLA-DRB5*01:01 -HLA-DRB5*01:02 -HLA-DPA1*01:03-DPB1*02:01 -HLA-DPA1*01:03-DPB1*03:01 -HLA-DPA1*01:03-DPB1*04:01 -HLA-DPA1*01:03-DPB1*04:02 -HLA-DPA1*02:01-DPB1*01:01 -HLA-DPA1*02:01-DPB1*05:01 -HLA-DPA1*02:02-DPB1*05:01 -HLA-DPA1*03:01-DPB1*04:02 -HLA-DQA1*01:01-DQB1*05:01 -HLA-DQA1*01:01-DQB1*05:03 -HLA-DQA1*01:02-DQB1*05:01 -HLA-DQA1*01:02-DQB1*05:02 -HLA-DQA1*01:02-DQB1*06:02 -HLA-DQA1*01:02-DQB1*06:04 -HLA-DQA1*01:03-DQB1*03:02 -HLA-DQA1*01:03-DQB1*06:01 -HLA-DQA1*01:03-DQB1*06:03 -HLA-DQA1*01:04-DQB1*05:03 -HLA-DQA1*02:01-DQB1*02:01 -HLA-DQA1*02:01-DQB1*02:02 -HLA-DQA1*02:01-DQB1*03:01 -HLA-DQA1*02:01-DQB1*03:03 -HLA-DQA1*02:01-DQB1*04:02 -HLA-DQA1*03:01-DQB1*02:01 -HLA-DQA1*03:01-DQB1*03:01 -HLA-DQA1*03:01-DQB1*03:02 -HLA-DQA1*03:01-DQB1*04:01 -HLA-DQA1*03:02-DQB1*03:01 -HLA-DQA1*03:02-DQB1*03:03 -HLA-DQA1*03:02-DQB1*04:01 -HLA-DQA1*03:03-DQB1*04:02 -HLA-DQA1*04:01-DQB1*04:02 -HLA-DQA1*05:01-DQB1*02:01 -HLA-DQA1*05:01-DQB1*03:01 -HLA-DQA1*05:01-DQB1*03:02 -HLA-DQA1*05:01-DQB1*03:03 -HLA-DQA1*05:01-DQB1*04:02 -HLA-DQA1*05:05-DQB1*03:01 -HLA-DQA1*06:01-DQB1*04:02 -HLA-DRA0*10:1-DRB1*01:01 -HLA-DRA0*10:1-DRB1*03:01 -HLA-DRA0*10:1-DRB1*04:01 -HLA-DRA0*10:1-DRB1*04:04 -HLA-DRA0*10:1-DRB1*07:01 -HLA-DRA0*10:1-DRB1*08:01 -HLA-DRA0*10:1-DRB1*09:01 -HLA-DRA0*10:1-DRB1*11:01 -HLA-DRA0*10:1-DRB1*13:01 -HLA-DRA0*10:1-DRB1*14:54 -HLA-DRA0*10:1-DRB1*15:01 -HLA-DRA0*10:1-DRB3*01:01 -HLA-DRA0*10:1-DRB3*02:02 -HLA-DRA0*10:1-DRB3*03:01 -HLA-DRA0*10:1-DRB4*01:03 -HLA-DRA0*10:1-DRB5*01:01 From 619210cd7696e3652f6b51f5175f9b2c544d2c7b Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Sun, 12 May 2024 18:00:44 +0000 Subject: [PATCH 088/117] update license --- LICENSE | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/LICENSE b/LICENSE index fa6e5d35..26cbbd71 100644 --- a/LICENSE +++ b/LICENSE @@ -1,6 +1,6 @@ MIT License -Copyright (c) Leon Bichmann, Marissa Dubbelaar, Jonas Scheid, Steffen Lemke +Copyright (c) Jonas Scheid, Steffen Lemke, Leon Bichmann, Marissa Dubbelaar Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal From bb9ff543adf803b59cc3fb299f202ec3a6e1e859 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Sun, 12 May 2024 18:02:16 +0000 Subject: [PATCH 089/117] delete duplicated local module --- modules/local/thermorawfileparser.nf | 36 ---------------------------- 1 file changed, 36 deletions(-) delete mode 100644 modules/local/thermorawfileparser.nf diff --git a/modules/local/thermorawfileparser.nf b/modules/local/thermorawfileparser.nf deleted file mode 100644 index 05ae988a..00000000 --- a/modules/local/thermorawfileparser.nf +++ /dev/null @@ -1,36 +0,0 @@ -process THERMORAWFILEPARSER { - tag "$meta.id" - label 'process_low' - - conda "bioconda::thermorawfileparser=1.4.3" - container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/thermorawfileparser:1.4.3--ha8f3691_0' : - 'biocontainers/thermorawfileparser:1.4.3--ha8f3691_0' }" - - input: - tuple val(meta), path(rawfile) - - output: - tuple val(meta), path("*.mzML"), emit: mzml - path "versions.yml" , emit: versions - - when: - task.ext.when == null || task.ext.when - - script: - def prefix = task.ext.prefix ?: "${rawfile.baseName}" - - // The ThermoRawFileParser expects a input file which is transcribed to an indexed mzML (defined by '-f 2') - """ - ThermoRawFileParser.sh \\ - -i $rawfile \\ - -f 2 \\ - -o . - - - cat <<-END_VERSIONS > versions.yml - "${task.process}": - thermorawfileparser: \$(ThermoRawFileParser.sh --version) - END_VERSIONS - """ -} From ccd0c70681f55aa897505cac18cd5cb20f70c50d Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sun, 12 May 2024 21:01:00 +0000 Subject: [PATCH 090/117] adding ms2pip model cache dir option --- CHANGELOG.md | 1 + bin/ms2rescore_cli.py | 2 ++ conf/modules.config | 1 + nextflow.config | 1 + nextflow_schema.json | 7 +++++++ 5 files changed, 12 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index ea443d4d..fbbf4818 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` - Added MS²Rescore module with the underlying python CLI [#293](https://github.com/nf-core/mhcquant/pull/293) +- Added new flag `ms2pip_model_dir`, which allows specifying a cache directory for ms2pip models [#322](https://github.com/nf-core/mhcquant/pull/322) ### `Fixed` diff --git a/bin/ms2rescore_cli.py b/bin/ms2rescore_cli.py index 07ab397e..ec06fd08 100755 --- a/bin/ms2rescore_cli.py +++ b/bin/ms2rescore_cli.py @@ -37,6 +37,7 @@ def parse_cli_arguments_to_config(**kwargs): config["ms2rescore"]["feature_generators"]["ms2pip"] = { "model": kwargs["ms2pip_model"], "ms2_tolerance": kwargs["ms2_tolerance"], + "model_dir": kwargs["ms2pip_model_dir"], } if "deeplc" in feature_generators: config["ms2rescore"]["feature_generators"]["deeplc"] = { @@ -144,6 +145,7 @@ def filter_out_artifact_psms( default="", ) @click.option("-pipm", "--ms2pip_model", help="MS²PIP model (default: `Immuno-HCD`)", type=str, default="Immuno-HCD") +@click.option("-pipmdir", "--ms2pip_model_dir", help="Path to directory, which holds pre-downloaded MS²PIP models", type=str, default=None) @click.option( "-ms2tol", "--ms2_tolerance", help="Fragment mass tolerance [Da](default: `0.02`)", type=float, default=0.02 ) diff --git a/conf/modules.config b/conf/modules.config index 44b08b64..210e009f 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -254,6 +254,7 @@ process { ext.args = [ "--ms2_tolerance ${2 * params.fragment_mass_tolerance}", "--ms2pip_model ${params.ms2pip_model}", + "--ms2pip_model_dir ${params.ms2pip_model_dir}", "--rescoring_engine ${params.rescoring_engine}", params.feature_generators.trim() ? "--feature_generators ${params.feature_generators}" : '' ].join(' ').trim() diff --git a/nextflow.config b/nextflow.config index 48a28039..4f6c2bc4 100644 --- a/nextflow.config +++ b/nextflow.config @@ -73,6 +73,7 @@ params { rescoring_engine = 'percolator' feature_generators = 'deeplc,ms2pip' ms2pip_model = 'Immuno-HCD' + ms2pip_model_dir = null deeplc_calibration_set_size = 0.15 // MultiQC options diff --git a/nextflow_schema.json b/nextflow_schema.json index c92162df..de58c1b0 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -295,6 +295,13 @@ "default": "Immuno-HCD", "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." }, + "ms2pip_model_dir": { + "type": "string", + "format": "directory-path", + "fa_icon": "fas fa-file-code", + "hidden": true, + "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." + }, "deeplc_calibration_set_size": { "type": "number", "fa_icon": "fas fa-file-code", From 465c9030d843c719bef388f81ea6a54d75a4e750 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sun, 12 May 2024 21:11:31 +0000 Subject: [PATCH 091/117] adjust param description --- nextflow_schema.json | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index de58c1b0..bd2ee9c4 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -293,20 +293,20 @@ "type": "string", "fa_icon": "fas fa-file-code", "default": "Immuno-HCD", - "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." + "description": "Specify the MS²PIP model that should be used for rescoring. Checkout the MS²PIP documentation for available models." }, "ms2pip_model_dir": { "type": "string", "format": "directory-path", "fa_icon": "fas fa-file-code", "hidden": true, - "description": "Specify the ms2pip model that should be used for rescoring. Checkout the ms2pip documentation for available models." + "description": "Specify a local directory holding at least the MS²PIP models specified in `ms2pip_model`." }, "deeplc_calibration_set_size": { "type": "number", "fa_icon": "fas fa-file-code", "default": 0.15, - "description": "Specify the number or percentage of PSMs that should be used for calibration of the deeplc model." + "description": "Specify the number or percentage of PSMs that should be used for calibration of the DeepLC model." }, "refine_fdr_on_predicted_subset": { "type": "boolean", From 3dd15c0c504e49d35425ae4b7c0a586d2cb6bd2a Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Mon, 13 May 2024 12:04:35 +0000 Subject: [PATCH 092/117] fix lint --- nextflow_schema.json | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/nextflow_schema.json b/nextflow_schema.json index be96b26f..ec8eafb5 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -275,7 +275,7 @@ "enum": [ "Immuno-HCD", "timsTOF", - "timsTOF2023" + "timsTOF2023", "CID", "CIDch2", "CID-TMT", From 40cf7e51cf9b1ed3eb53d8e02d3c737c645c4145 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 14 May 2024 11:49:25 +0000 Subject: [PATCH 093/117] Add timstof tests and archive support --- .github/workflows/ci.yml | 2 +- CHANGELOG.md | 2 + conf/modules.config | 26 ++++++- conf/test_timstof.config | 39 ++++++++++ modules.json | 5 ++ modules/local/untar/environment.yml | 11 +++ modules/local/untar/main.nf | 54 +++++++++++++ modules/local/untar/meta.yml | 46 +++++++++++ modules/local/unzip/environment.yml | 7 ++ modules/local/unzip/main.nf | 37 +++++++++ modules/local/unzip/meta.yml | 42 ++++++++++ modules/nf-core/gunzip/environment.yml | 7 ++ modules/nf-core/gunzip/main.nf | 48 ++++++++++++ modules/nf-core/gunzip/meta.yml | 39 ++++++++++ modules/nf-core/gunzip/tests/main.nf.test | 36 +++++++++ .../nf-core/gunzip/tests/main.nf.test.snap | 31 ++++++++ modules/nf-core/gunzip/tests/tags.yml | 2 + nextflow.config | 1 + subworkflows/local/prepare_spectra.nf | 76 +++++++++++++++++++ .../utils_nfcore_mhcquant_pipeline/main.nf | 11 ++- workflows/mhcquant.nf | 47 ++---------- 21 files changed, 527 insertions(+), 42 deletions(-) create mode 100644 conf/test_timstof.config create mode 100644 modules/local/untar/environment.yml create mode 100644 modules/local/untar/main.nf create mode 100644 modules/local/untar/meta.yml create mode 100644 modules/local/unzip/environment.yml create mode 100644 modules/local/unzip/main.nf create mode 100644 modules/local/unzip/meta.yml create mode 100644 modules/nf-core/gunzip/environment.yml create mode 100644 modules/nf-core/gunzip/main.nf create mode 100644 modules/nf-core/gunzip/meta.yml create mode 100644 modules/nf-core/gunzip/tests/main.nf.test create mode 100644 modules/nf-core/gunzip/tests/main.nf.test.snap create mode 100644 modules/nf-core/gunzip/tests/tags.yml create mode 100644 subworkflows/local/prepare_spectra.nf diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 3a95a28a..314858d3 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -58,7 +58,7 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ["test_mokapot", "test_percolator", "test_ionannotator"] + tests: ["test_mokapot", "test_percolator", "test_ionannotator", "test_timstof"] steps: - name: Check out pipeline code uses: actions/checkout@v2 diff --git a/CHANGELOG.md b/CHANGELOG.md index ea443d4d..d0ffcecd 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -8,6 +8,8 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 ### `Added` - Added MS²Rescore module with the underlying python CLI [#293](https://github.com/nf-core/mhcquant/pull/293) +- Added support for handling various archive formats: `d|d.tar.gz|d.tar|d.zip|mzML.gz|raw|RAW|mzML` [#323](https://github.com/nf-core/mhcquant/pull/323) +- Added test for timsTOF data [#323](https://github.com/nf-core/mhcquant/pull/323) ### `Fixed` diff --git a/conf/modules.config b/conf/modules.config index 59a325fe..bfae605b 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -29,8 +29,32 @@ process { process { withName: 'THERMORAWFILEPARSER' { - ext.args = "-f 2" + ext.args = "-f 2" ext.prefix = {"${raw.baseName}"} + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + enabled: false + ] + } + + withName: 'UNTAR' { + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + enabled: false + ] + } + + withName: 'UNZIP' { + publishDir = [ + path: {"${params.outdir}"}, + mode: params.publish_dir_mode, + enabled: false + ] + } + + withName: 'GUNZIP' { publishDir = [ path: {"${params.outdir}"}, mode: params.publish_dir_mode, diff --git a/conf/test_timstof.config b/conf/test_timstof.config new file mode 100644 index 00000000..067f4437 --- /dev/null +++ b/conf/test_timstof.config @@ -0,0 +1,39 @@ +/* +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Nextflow config file for running minimal tests on timsTOF data with MS²Rescore and Percolator +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + Defines input files and everything required to run a fast and simple pipeline test. + + Use as follows: + nextflow run nf-core/mhcquant -profile test_timstof, --outdir + +---------------------------------------------------------------------------------------- +*/ + +params { + config_profile_name = 'Test timsTOF profile' + config_profile_description = 'Minimal test dataset to check pipeline function with timsTOF data' + + // Limit resources so that this can run on GitHub Actions + max_cpus = 2 + max_memory = '6.GB' + max_time = '6.h' + + // Input data + input = '/mnt/volume/dev/mhcquant/samplesheets/samplesheet_timstof_test.tsv' + fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' + + // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) + skip_quantification = true + + // Search settings + activation_method = 'CID' + prec_charge = '1:4' + precursor_mass_tolerance = 20 + fragment_mass_tolerance = 0.01 + spectrum_batch_size = 1000 + + // MS²Rescore settings + feature_generators = 'ms2pip' + ms2pip_model = 'timsTOF' +} diff --git a/modules.json b/modules.json index 955a9ad1..86c6a978 100644 --- a/modules.json +++ b/modules.json @@ -5,6 +5,11 @@ "https://github.com/nf-core/modules.git": { "modules": { "nf-core": { + "gunzip": { + "branch": "master", + "git_sha": "3a5fef109d113b4997c9822198664ca5f2716208", + "installed_by": ["modules"] + }, "multiqc": { "branch": "master", "git_sha": "b7ebe95761cd389603f9cc0e0dc384c0f663815a", diff --git a/modules/local/untar/environment.yml b/modules/local/untar/environment.yml new file mode 100644 index 00000000..0c9cbb10 --- /dev/null +++ b/modules/local/untar/environment.yml @@ -0,0 +1,11 @@ +name: untar + +channels: + - conda-forge + - bioconda + - defaults + +dependencies: + - conda-forge::grep=3.11 + - conda-forge::sed=4.7 + - conda-forge::tar=1.34 diff --git a/modules/local/untar/main.nf b/modules/local/untar/main.nf new file mode 100644 index 00000000..140d1b06 --- /dev/null +++ b/modules/local/untar/main.nf @@ -0,0 +1,54 @@ +process UNTAR { + tag "$archive" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : + 'nf-core/ubuntu:20.04' }" + + input: + tuple val(meta), path(archive) + + output: + tuple val(meta), path("*.d"), emit: untar + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + def args2 = task.ext.args2 ?: '' + def prefix = task.ext.prefix ?: archive.baseName.replaceAll(/\.tar(\.gz)?$/, '') + + """ + mkdir $prefix + depth=\$(tar -tf "${archive}" | grep '\\.d/\$' | head -n 1 | tr -cd '/' | wc -c) + + tar \\ + -C $prefix \\ + -xavf \\ + $args \\ + $archive \\ + --strip-components=\$depth \\ + $args2 + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + untar: \$(echo \$(tar --version 2>&1) | sed 's/^.*(GNU tar) //; s/ Copyright.*\$//') + END_VERSIONS + """ + + stub: + prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.toString().replaceFirst(/\.[^\.]+(.gz)?$/, "")) + """ + mkdir $prefix + touch ${prefix}/file.txt + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + untar: \$(echo \$(tar --version 2>&1) | sed 's/^.*(GNU tar) //; s/ Copyright.*\$//') + END_VERSIONS + """ +} diff --git a/modules/local/untar/meta.yml b/modules/local/untar/meta.yml new file mode 100644 index 00000000..a9a2110f --- /dev/null +++ b/modules/local/untar/meta.yml @@ -0,0 +1,46 @@ +name: untar +description: Extract files. +keywords: + - untar + - uncompress + - extract +tools: + - untar: + description: | + Extract tar.gz files. + documentation: https://www.gnu.org/software/tar/manual/ + licence: ["GPL-3.0-or-later"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - archive: + type: file + description: File to be untar + pattern: "*.{tar}.{gz}" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - untar: + type: directory + description: Directory containing contents of archive + pattern: "*/" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@joseespinosa" + - "@drpatelh" + - "@matthdsm" + - "@jfy133" +maintainers: + - "@joseespinosa" + - "@drpatelh" + - "@matthdsm" + - "@jfy133" diff --git a/modules/local/unzip/environment.yml b/modules/local/unzip/environment.yml new file mode 100644 index 00000000..d3a535f1 --- /dev/null +++ b/modules/local/unzip/environment.yml @@ -0,0 +1,7 @@ +name: unzip +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - conda-forge::p7zip=16.02 diff --git a/modules/local/unzip/main.nf b/modules/local/unzip/main.nf new file mode 100644 index 00000000..3917a0ee --- /dev/null +++ b/modules/local/unzip/main.nf @@ -0,0 +1,37 @@ +process UNZIP { + tag "$archive" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/p7zip:16.02' : + 'biocontainers/p7zip:16.02' }" + + input: + tuple val(meta), path(archive) + + output: + tuple val(meta), path("*.d"), emit: unzipped_archive + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + if ( archive instanceof List && archive.name.size > 1 ) { error "[UNZIP] error: 7za only accepts a single archive as input. Please check module input." } + + prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.baseName) + """ + 7za \\ + x \\ + -o"." \\ + $args \\ + $archive + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + 7za: \$(echo \$(7za --help) | sed 's/.*p7zip Version //; s/(.*//') + END_VERSIONS + """ +} diff --git a/modules/local/unzip/meta.yml b/modules/local/unzip/meta.yml new file mode 100644 index 00000000..e8e377e2 --- /dev/null +++ b/modules/local/unzip/meta.yml @@ -0,0 +1,42 @@ +name: unzip +description: Unzip ZIP archive files +keywords: + - unzip + - decompression + - zip + - archiving +tools: + - unzip: + description: p7zip is a quick port of 7z.exe and 7za.exe (command line version of 7zip, see www.7-zip.org) for Unix. + homepage: https://sourceforge.net/projects/p7zip/ + documentation: https://sourceforge.net/projects/p7zip/ + tool_dev_url: https://sourceforge.net/projects/p7zip" + licence: ["LGPL-2.1-or-later"] +input: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - archive: + type: file + description: ZIP file + pattern: "*.zip" +output: + - meta: + type: map + description: | + Groovy Map containing sample information + e.g. [ id:'test', single_end:false ] + - unzipped_archive: + type: directory + description: Directory contents of the unzipped archive + pattern: "${archive.baseName}/" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@jfy133" +maintainers: + - "@jfy133" diff --git a/modules/nf-core/gunzip/environment.yml b/modules/nf-core/gunzip/environment.yml new file mode 100644 index 00000000..25910b34 --- /dev/null +++ b/modules/nf-core/gunzip/environment.yml @@ -0,0 +1,7 @@ +name: gunzip +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - conda-forge::sed=4.7 diff --git a/modules/nf-core/gunzip/main.nf b/modules/nf-core/gunzip/main.nf new file mode 100644 index 00000000..468a6f28 --- /dev/null +++ b/modules/nf-core/gunzip/main.nf @@ -0,0 +1,48 @@ +process GUNZIP { + tag "$archive" + label 'process_single' + + conda "${moduleDir}/environment.yml" + container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? + 'https://depot.galaxyproject.org/singularity/ubuntu:20.04' : + 'nf-core/ubuntu:20.04' }" + + input: + tuple val(meta), path(archive) + + output: + tuple val(meta), path("$gunzip"), emit: gunzip + path "versions.yml" , emit: versions + + when: + task.ext.when == null || task.ext.when + + script: + def args = task.ext.args ?: '' + gunzip = archive.toString() - '.gz' + """ + # Not calling gunzip itself because it creates files + # with the original group ownership rather than the + # default one for that user / the work directory + gzip \\ + -cd \\ + $args \\ + $archive \\ + > $gunzip + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + gunzip: \$(echo \$(gunzip --version 2>&1) | sed 's/^.*(gzip) //; s/ Copyright.*\$//') + END_VERSIONS + """ + + stub: + gunzip = archive.toString() - '.gz' + """ + touch $gunzip + cat <<-END_VERSIONS > versions.yml + "${task.process}": + gunzip: \$(echo \$(gunzip --version 2>&1) | sed 's/^.*(gzip) //; s/ Copyright.*\$//') + END_VERSIONS + """ +} diff --git a/modules/nf-core/gunzip/meta.yml b/modules/nf-core/gunzip/meta.yml new file mode 100644 index 00000000..231034f2 --- /dev/null +++ b/modules/nf-core/gunzip/meta.yml @@ -0,0 +1,39 @@ +name: gunzip +description: Compresses and decompresses files. +keywords: + - gunzip + - compression + - decompression +tools: + - gunzip: + description: | + gzip is a file format and a software application used for file compression and decompression. + documentation: https://www.gnu.org/software/gzip/manual/gzip.html + licence: ["GPL-3.0-or-later"] +input: + - meta: + type: map + description: | + Optional groovy Map containing meta information + e.g. [ id:'test', single_end:false ] + - archive: + type: file + description: File to be compressed/uncompressed + pattern: "*.*" +output: + - gunzip: + type: file + description: Compressed/uncompressed file + pattern: "*.*" + - versions: + type: file + description: File containing software versions + pattern: "versions.yml" +authors: + - "@joseespinosa" + - "@drpatelh" + - "@jfy133" +maintainers: + - "@joseespinosa" + - "@drpatelh" + - "@jfy133" diff --git a/modules/nf-core/gunzip/tests/main.nf.test b/modules/nf-core/gunzip/tests/main.nf.test new file mode 100644 index 00000000..6406008e --- /dev/null +++ b/modules/nf-core/gunzip/tests/main.nf.test @@ -0,0 +1,36 @@ +nextflow_process { + + name "Test Process GUNZIP" + script "../main.nf" + process "GUNZIP" + tag "gunzip" + tag "modules_nfcore" + tag "modules" + + test("Should run without failures") { + + when { + params { + outdir = "$outputDir" + } + process { + """ + input[0] = Channel.of([ + [], + file(params.modules_testdata_base_path + 'genomics/sarscov2/illumina/fastq/test_1.fastq.gz', checkIfExists: true) + ] + ) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/gunzip/tests/main.nf.test.snap b/modules/nf-core/gunzip/tests/main.nf.test.snap new file mode 100644 index 00000000..720fd9ff --- /dev/null +++ b/modules/nf-core/gunzip/tests/main.nf.test.snap @@ -0,0 +1,31 @@ +{ + "Should run without failures": { + "content": [ + { + "0": [ + [ + [ + + ], + "test_1.fastq:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "1": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ], + "gunzip": [ + [ + [ + + ], + "test_1.fastq:md5,4161df271f9bfcd25d5845a1e220dbec" + ] + ], + "versions": [ + "versions.yml:md5,54376d32aca20e937a4ec26dac228e84" + ] + } + ], + "timestamp": "2023-10-17T15:35:37.690477896" + } +} \ No newline at end of file diff --git a/modules/nf-core/gunzip/tests/tags.yml b/modules/nf-core/gunzip/tests/tags.yml new file mode 100644 index 00000000..fd3f6915 --- /dev/null +++ b/modules/nf-core/gunzip/tests/tags.yml @@ -0,0 +1,2 @@ +gunzip: + - modules/nf-core/gunzip/** diff --git a/nextflow.config b/nextflow.config index 12736cd5..c6853513 100644 --- a/nextflow.config +++ b/nextflow.config @@ -232,6 +232,7 @@ profiles { test_mokapot { includeConfig 'conf/test_mokapot.config' } test_percolator { includeConfig 'conf/test_percolator.config' } test_ionannotator { includeConfig 'conf/test_ionannotator.config' } + test_timstof { includeConfig 'conf/test_timstof.config' } test_full { includeConfig 'conf/test_full.config' } } diff --git a/subworkflows/local/prepare_spectra.nf b/subworkflows/local/prepare_spectra.nf new file mode 100644 index 00000000..c4f60b7a --- /dev/null +++ b/subworkflows/local/prepare_spectra.nf @@ -0,0 +1,76 @@ +/* + * Prepares the raw or compressed data holding spectra information for the subsequent database search. + */ + +include { THERMORAWFILEPARSER } from '../../modules/nf-core/thermorawfileparser/main' +include { UNTAR } from '../../modules/local/untar/main' +include { UNZIP } from '../../modules/local/unzip/main' +include { TDF2MZML } from '../../modules/local/tdf2mzml' +include { GUNZIP } from '../../modules/nf-core/gunzip/main' +include { OPENMS_PEAKPICKERHIRES } from '../../modules/nf-core/openms/peakpickerhires/main' + +workflow PREPARE_SPECTRA { + take: + ch_samplesheet + + main: + ch_versions = Channel.empty() + + ch_samplesheet + .branch { + meta, filename -> + raw : meta.ext == 'raw' + return [ meta, filename ] + mzml : meta.ext == 'mzml' + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] + mzml_gz : meta.ext == 'mzML.gz' + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] + d : meta.ext == 'd' + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] + d_tar : meta.ext == 'd.tar' | meta.ext == 'd.tar.gz' + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] + d_zip : meta.ext == 'd.zip' + return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] + other : true } + .set { branched_ms_files } + + // Raw file conversion + THERMORAWFILEPARSER(branched_ms_files.raw) + ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions) + + // Decompress timsTOF archive for data conversion + UNTAR(branched_ms_files.d_tar) + ch_versions = ch_versions.mix(UNTAR.out.versions) + + UNZIP(branched_ms_files.d_zip) + ch_versions = ch_versions.mix(UNZIP.out.versions) + + ch_tdf_files = branched_ms_files.d + .mix(UNTAR.out.untar, + UNZIP.out.unzipped_archive) + + // timsTOF data conversion + TDF2MZML(ch_tdf_files) + ch_versions = ch_versions.mix(TDF2MZML.out.versions) + + // Gunzip mzML files + GUNZIP(branched_ms_files.mzml_gz) + // Initialize channel for ms files that do not need to be converted + ch_ms_files = branched_ms_files.mzml + .mix(GUNZIP.out.gunzip, + THERMORAWFILEPARSER.out.spectra, + TDF2MZML.out.mzml) + + // Optional: Run Peak Picking as Preprocessing + if (params.run_centroidisation) { + OPENMS_PEAKPICKERHIRES(ch_ms_files) + ch_versions = ch_versions.mix(OPENMS_PEAKPICKERHIRES.out.versions) + ch_mzml_file = OPENMS_PEAKPICKERHIRES.out.mzml + } else { + ch_mzml_file = ch_ms_files + } + + emit: + mzml = ch_mzml_file + versions = ch_versions +} diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index ba086c31..dd5801b6 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -84,7 +84,7 @@ workflow PIPELINE_INITIALISATION { // get number of files per sample-condition .map { group_meta, metas, files -> [ group_meta, files.size()] } .combine( ch_input, by:0 ) - .map { group_meta, group_count, meta, file -> [meta + ['group_count':group_count, 'spectra':file.baseName, 'ext':file.getExtension().toLowerCase()], file] } + .map { group_meta, group_count, meta, file -> [meta + ['group_count':group_count, 'spectra':file.baseName.tokenize('.')[0], 'ext':getCustomExtension(file)], file] } .set { ch_samplesheet } // @@ -161,6 +161,15 @@ def validateInputSamplesheet(input) { return [ metas[0], fastqs ] } +def getCustomExtension(file) { + def name = file.getName() + if (name =~ /.*\.(d\.tar\.gz|d\.tar|d\.zip|mzML\.gz|raw|RAW|mzML|d)$/) { + return name.split("\\.").drop(1).join(".") + } else { + return file.getExtension().toLowerCase() + } +} + // // Generate methods description for MultiQC // diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index fe16d1f4..911f729e 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -7,7 +7,7 @@ // // MODULE: Loaded from modules/local/ // -include { TDF2MZML } from '../modules/local/tdf2mzml' + include { OPENMS_FILEFILTER } from '../modules/local/openms_filefilter' include { OPENMS_COMETADAPTER } from '../modules/local/openms_cometadapter' include { OPENMS_PEPTIDEINDEXER } from '../modules/local/openms_peptideindexer' @@ -21,7 +21,8 @@ include { OPENMS_MZTABEXPORTER } from '../modules/local/openms_mztabexport // // SUBWORKFLOW: Loaded from subworkflows/local/ // -include { QUANT } from '../subworkflows/local/quant' +include { PREPARE_SPECTRA } from '../subworkflows/local/prepare_spectra' +include { QUANT } from '../subworkflows/local/quant' /* ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ @@ -32,9 +33,7 @@ include { QUANT } from '../subworkflows/local/quant' // // MODULE: Installed directly from nf-core/modules // -include { THERMORAWFILEPARSER } from '../modules/nf-core/thermorawfileparser/main' include { OPENMS_DECOYDATABASE } from '../modules/nf-core/openms/decoydatabase/main' -include { OPENMS_PEAKPICKERHIRES } from '../modules/nf-core/openms/peakpickerhires/main' include { OPENMS_IDMERGER } from '../modules/nf-core/openms/idmerger/main' include { OPENMS_IDSCORESWITCHER } from '../modules/nf-core/openms/idscoreswitcher/main.nf' include { OPENMS_IDFILTER as OPENMS_IDFILTER_Q_VALUE } from '../modules/nf-core/openms/idfilter/main' @@ -60,17 +59,9 @@ workflow MHCQUANT { ch_versions = Channel.empty() ch_multiqc_files = Channel.empty() - ch_samplesheet - .branch { - meta, filename -> - raw : meta.ext == 'raw' - return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] - mzml : meta.ext == 'mzml' - return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] - tdf : meta.ext == 'd' - return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] - other : true } - .set { branched_ms_files } + // Prepare spectra files (Decompress archives, convert to mzML, centroid if specified) + PREPARE_SPECTRA(ch_samplesheet) + ch_versions = ch_versions.mix(PREPARE_SPECTRA.out.versions) // Decoy Database creation if (!params.skip_decoy_generation) { @@ -83,35 +74,13 @@ workflow MHCQUANT { ch_decoy_db = ch_fasta.map{ meta, fasta -> [fasta] } } - // Initialize channel for ms files that do not need to be converted - ch_ms_files = branched_ms_files.mzml - - // Raw file conversion - THERMORAWFILEPARSER(branched_ms_files.raw) - ch_versions = ch_versions.mix(THERMORAWFILEPARSER.out.versions) - ch_ms_files = ch_ms_files.mix(THERMORAWFILEPARSER.out.spectra) - - // timsTOF data conversion - TDF2MZML(branched_ms_files.tdf) - ch_versions = ch_versions.mix(TDF2MZML.out.versions) - ch_ms_files = ch_ms_files.mix(TDF2MZML.out.mzml) - - // Optional: Run Peak Picking as Preprocessing - if (params.run_centroidisation) { - OPENMS_PEAKPICKERHIRES(ch_ms_files) - ch_versions = ch_versions.mix(OPENMS_PEAKPICKERHIRES.out.versions) - ch_mzml_file = OPENMS_PEAKPICKERHIRES.out.mzml - } else { - ch_mzml_file = ch_ms_files - } - // Optionally clean up mzML files if (params.filter_mzml){ - OPENMS_FILEFILTER(ch_mzml_file) + OPENMS_FILEFILTER(PREPARE_SPECTRA.out.mzml) ch_versions = ch_versions.mix(OPENMS_FILEFILTER.out.versions) ch_clean_mzml_file = OPENMS_FILEFILTER.out.cleaned_mzml } else { - ch_clean_mzml_file = ch_mzml_file + ch_clean_mzml_file = PREPARE_SPECTRA.out.mzml } // Run comet database search From 0deda22c4669b15d18fb9ae2c0b2b6ef41154a44 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 14 May 2024 11:59:33 +0000 Subject: [PATCH 094/117] update test config paths --- conf/test_ionannotator.config | 4 ++-- conf/test_mokapot.config | 4 ++-- conf/test_percolator.config | 4 ++-- conf/test_timstof.config | 4 ++-- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/conf/test_ionannotator.config b/conf/test_ionannotator.config index 635e4870..96a84143 100644 --- a/conf/test_ionannotator.config +++ b/conf/test_ionannotator.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/HepG2_sample_sheet.tsv' + input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' + fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true diff --git a/conf/test_mokapot.config b/conf/test_mokapot.config index 3dd49220..c28fb0a9 100644 --- a/conf/test_mokapot.config +++ b/conf/test_mokapot.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/HepG2_sample_sheet.tsv' + input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' + fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true diff --git a/conf/test_percolator.config b/conf/test_percolator.config index 1bf06c6e..d0f8da52 100644 --- a/conf/test_percolator.config +++ b/conf/test_percolator.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' - input = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/HepG2_sample_sheet.tsv' + input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' + fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true diff --git a/conf/test_timstof.config b/conf/test_timstof.config index 067f4437..f560d98b 100644 --- a/conf/test_timstof.config +++ b/conf/test_timstof.config @@ -20,8 +20,8 @@ params { max_time = '6.h' // Input data - input = '/mnt/volume/dev/mhcquant/samplesheets/samplesheet_timstof_test.tsv' - fasta = 'https://raw.githubusercontent.com/nf-core/test-datasets/mhcquant/testdata/UP000005640_9606.fasta' + input = params.pipelines_testdata_base_path + 'mhcquant/testdata/sample_sheet_timstof.tsv' + fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) skip_quantification = true From 16218759e1b091980f692f29c0e7497ffd6385cb Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 14 May 2024 12:03:59 +0000 Subject: [PATCH 095/117] update readme --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index f2104f08..44760b66 100644 --- a/README.md +++ b/README.md @@ -23,7 +23,7 @@ It was specifically designed to analyse immunopeptidomics data, which deals with the analysis of affinity purified, unspecifically cleaved peptides that have recently been discussed intensively in [the context of cancer vaccines](https://www.nature.com/articles/ncomms13404). -The workflow is based on the OpenMS C++ framework for computational mass spectrometry. RAW files (mzML) serve as inputs and a database search (Comet) is performed based on a given input protein database. FDR rescoring is applied using Percolator based on a competitive target-decoy approach (reversed decoys). For label free quantification all input files undergo identification based retention time alignment (MapAlignerIdentification), and targeted feature extraction matching ids between runs (FeatureFinderIdentification). In addition, a variant calling file (vcf) can be specified to translate variants into proteins that will be included in the database search and binding predictions on specified alleles (alleles.tsv) using MHCFlurry (Class 1) or MHCNugget (Class 2) can be directly run on the output peptide lists. Moreover, if a vcf file was specified, neoepitopes will automatically be determined and binding predictions can also directly be predicted for them. +The workflow is based on the OpenMS C++ framework for computational mass spectrometry. RAW files (mzML) serve as inputs and a database search (Comet) is performed based on a given input protein database. FDR rescoring is applied using Percolator based on a competitive target-decoy approach (reversed decoys). For label free quantification all input files undergo identification based retention time alignment (MapAlignerIdentification), and targeted feature extraction matching ids between runs (FeatureFinderIdentification). 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 uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community! From b8de2b0bab395d7ed59626e8a66caa39e066f7ea Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 15 May 2024 09:48:06 +0000 Subject: [PATCH 096/117] fix prettier --- .github/workflows/ci.yml | 13 ++++++++++--- subworkflows/local/prepare_spectra.nf | 1 + 2 files changed, 11 insertions(+), 3 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 314858d3..33b7f853 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -4,6 +4,7 @@ on: push: branches: - dev + - master pull_request: release: types: [published] @@ -58,7 +59,7 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ["test_mokapot", "test_percolator", "test_ionannotator", "test_timstof"] + tests: ["test_mokapot", "test_percolator", "test_ionannotator", "test_timstof", "test_full"] steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -71,6 +72,12 @@ jobs: run: | wget -qO- get.nextflow.io | bash sudo mv nextflow /usr/local/bin/ - - name: Run pipeline with profile ${{ matrix.tests }} + - name: + Run pipeline with profile ${{ matrix.tests }} + # Run test_timstof and test_full only on push against master, since they are time-consuming run: | - nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results + if [[ "${{ github.ref }}" == "refs/heads/master" ]]; then + nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results + elif [[ "${{ github.ref }}" != "refs/heads/master" && ("${{ matrix.tests }}" != "test_timstof" && "${{ matrix.tests }}" != "test_full") ]]; then + nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results + fi diff --git a/subworkflows/local/prepare_spectra.nf b/subworkflows/local/prepare_spectra.nf index c4f60b7a..0e7bd14f 100644 --- a/subworkflows/local/prepare_spectra.nf +++ b/subworkflows/local/prepare_spectra.nf @@ -55,6 +55,7 @@ workflow PREPARE_SPECTRA { // Gunzip mzML files GUNZIP(branched_ms_files.mzml_gz) + ch_versions = ch_versions.mix(GUNZIP.out.versions) // Initialize channel for ms files that do not need to be converted ch_ms_files = branched_ms_files.mzml .mix(GUNZIP.out.gunzip, From 11c1f1940075229c729608edd4d2c2f7e6b2f187 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 15 May 2024 09:54:31 +0000 Subject: [PATCH 097/117] switch from tab to space tabbing --- conf/test_timstof.config | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/conf/test_timstof.config b/conf/test_timstof.config index f560d98b..30d0b172 100644 --- a/conf/test_timstof.config +++ b/conf/test_timstof.config @@ -27,10 +27,10 @@ params { skip_quantification = true // Search settings - activation_method = 'CID' - prec_charge = '1:4' - precursor_mass_tolerance = 20 - fragment_mass_tolerance = 0.01 + activation_method = 'CID' + prec_charge = '1:4' + precursor_mass_tolerance = 20 + fragment_mass_tolerance = 0.01 spectrum_batch_size = 1000 // MS²Rescore settings From 65980b1e0a1642ac94e2671c9fc8daa33353ec06 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 15 May 2024 12:13:53 +0000 Subject: [PATCH 098/117] alter ci to run test_timstof and test_full only on push against main --- .github/workflows/ci.yml | 14 ++++---------- 1 file changed, 4 insertions(+), 10 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 33b7f853..a92c3c3d 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -4,7 +4,7 @@ on: push: branches: - dev - - master + - main pull_request: release: types: [published] @@ -59,7 +59,7 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ["test_mokapot", "test_percolator", "test_ionannotator", "test_timstof", "test_full"] + tests: ${{ github.ref == 'refs/heads/main' && ['test_mokapot', 'test_percolator', 'test_ionannotator', 'test_timstof', 'test_full'] || ['test_mokapot', 'test_percolator', 'test_ionannotator'] }} steps: - name: Check out pipeline code uses: actions/checkout@v2 @@ -72,12 +72,6 @@ jobs: run: | wget -qO- get.nextflow.io | bash sudo mv nextflow /usr/local/bin/ - - name: - Run pipeline with profile ${{ matrix.tests }} - # Run test_timstof and test_full only on push against master, since they are time-consuming + - name: Run pipeline with profile ${{ matrix.tests }} run: | - if [[ "${{ github.ref }}" == "refs/heads/master" ]]; then - nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results - elif [[ "${{ github.ref }}" != "refs/heads/master" && ("${{ matrix.tests }}" != "test_timstof" && "${{ matrix.tests }}" != "test_full") ]]; then - nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results - fi + nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results From 95cc7e01e74a87cb9c93d88c8f5c50a61a4097ec Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Wed, 15 May 2024 12:36:57 +0000 Subject: [PATCH 099/117] create third workflow only running on push against main --- .github/workflows/ci.yml | 38 ++++++++++++++++++++++++++++++++++++-- 1 file changed, 36 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index a92c3c3d..424c1426 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -4,7 +4,7 @@ on: push: branches: - dev - - main + - master pull_request: release: types: [published] @@ -59,7 +59,41 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ${{ github.ref == 'refs/heads/main' && ['test_mokapot', 'test_percolator', 'test_ionannotator', 'test_timstof', 'test_full'] || ['test_mokapot', 'test_percolator', 'test_ionannotator'] }} + tests: ["test_mokapot", "test_percolator", "test_ionannotator"] + steps: + - name: Check out pipeline code + uses: actions/checkout@v2 + - name: Install Nextflow + env: + NXF_VER: ${{ matrix.NXF_VER }} + # Uncomment only if the edge release is more recent than the latest stable release + # See https://github.com/nextflow-io/nextflow/issues/2467 + # NXF_EDGE: ${{ matrix.NXF_EDGE }} + run: | + wget -qO- get.nextflow.io | bash + sudo mv nextflow /usr/local/bin/ + - name: Run pipeline with profile ${{ matrix.tests }} + run: | + nextflow run ${GITHUB_WORKSPACE} -profile ${{ matrix.tests }},docker --max_memory '6.GB' --max_cpus 2 --spectrum_batch_size 5000 --outdir ./results + + # Define a second workflow only against main with additional tests: test_timstof and test_full + profile_main: + name: Run profile tests and additional full tests + if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/main' && github.repository == 'nf-core/mhcquant' }} + runs-on: ubuntu-latest + env: + NXF_VER: ${{ matrix.nxf_ver }} + NXF_ANSI_LOG: false + strategy: + matrix: + include: + # Test pipeline minimum Nextflow version + - NXF_VER: "23.04.0" + NXF_EDGE: "" + # Test latest edge release of Nextflow + - NXF_VER: "" + NXF_EDGE: "1" + tests: ["test_timstof", "test_full"] steps: - name: Check out pipeline code uses: actions/checkout@v2 From 70844e851e6b17ede0088f79914693b496be21a1 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 28 May 2024 12:30:07 +0000 Subject: [PATCH 100/117] update docs --- CITATIONS.md | 20 ++------ README.md | 127 +++++++++++++++++--------------------------------- docs/usage.md | 86 +++++++++++++++++++--------------- 3 files changed, 95 insertions(+), 138 deletions(-) diff --git a/CITATIONS.md b/CITATIONS.md index 96538f1c..eccafedd 100644 --- a/CITATIONS.md +++ b/CITATIONS.md @@ -26,14 +26,14 @@ > Gabriels R, Martens L, Degroeve S. Updated MS²PIP web server delivers fast and accurate MS² peak intensity prediction for multiple fragmentation methods, instruments and labeling techniques. Nucleic Acids Res. 2019 Jul 2;47(W1):W295-W299. doi: 10.1093/nar/gkz299. PMID: 31028400; PMCID: PMC6602496. -- [MS²Rescore](https://pubmed.ncbi.nlm.nih.gov/35803561/) - - > Declercq A, Bouwmeester R, Hirschler A, Carapito C, Degroeve S, Martens L, Gabriels R. MS²Rescore: Data-Driven Rescoring Dramatically Boosts Immunopeptide Identification Rates. Mol Cell Proteomics. 2022 Aug;21(8):100266. doi: 10.1016/j.mcpro.2022.100266. Epub 2022 Jul 6. PMID: 35803561; PMCID: PMC9411678. - - [Ionmob](https://pubmed.ncbi.nlm.nih.gov/37540201/) > Teschner D, Gomez-Zepeda D, Declercq A, Łącki MK, Avci S, Bob K, Distler U, Michna T, Martens L, Tenzer S, Hildebrandt A. Ionmob: a Python package for prediction of peptide collisional cross-section values. Bioinformatics. 2023 Sep 2;39(9):btad486. doi: 10.1093/bioinformatics/btad486. PMID: 37540201; PMCID: PMC10521631. +- [MS²Rescore](https://pubmed.ncbi.nlm.nih.gov/35803561/) + + > Declercq A, Bouwmeester R, Hirschler A, Carapito C, Degroeve S, Martens L, Gabriels R. MS²Rescore: Data-Driven Rescoring Dramatically Boosts Immunopeptide Identification Rates. Mol Cell Proteomics. 2022 Aug;21(8):100266. doi: 10.1016/j.mcpro.2022.100266. Epub 2022 Jul 6. PMID: 35803561; PMCID: PMC9411678. + - [Percolator](https://pubmed.ncbi.nlm.nih.gov/31407580/) > Halloran JT, Zhang H, Kara K, Renggli C, The M, Zhang C, Rocke DM, Käll L, Noble WS. Speeding Up Percolator. J Proteome Res. 2019 Sep 6;18(9):3353-3359. doi: 10.1021/acs.jproteome.9b00288. Epub 2019 Aug 23. PMID: 31407580; PMCID: PMC6884961. @@ -42,18 +42,6 @@ > Fondrie WE, Noble WS. mokapot: Fast and Flexible Semisupervised Learning for Peptide Detection. J Proteome Res. 2021 Apr 2;20(4):1966-1971. doi: 10.1021/acs.jproteome.0c01010. Epub 2021 Feb 17. PMID: 33596079; PMCID: PMC8022319. -- [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. - - [MultiQC](https://pubmed.ncbi.nlm.nih.gov/27312411/) > Ewels P, Magnusson M, Lundin S, Käller M. MultiQC: summarize analysis results for multiple tools and samples in a single report. Bioinformatics. 2016 Oct 1;32(19):3047-8. doi: 10.1093/bioinformatics/btw354. Epub 2016 Jun 16. PubMed PMID: 27312411; PubMed Central PMCID: PMC5039924. diff --git a/README.md b/README.md index f2104f08..fa78ad6e 100644 --- a/README.md +++ b/README.md @@ -19,17 +19,16 @@ ## Introduction -**nfcore/mhcquant** is a bioinformatics analysis pipeline used for quantitative processing of data dependent (DDA) peptidomics data. +**nfcore/mhcquant** is a bioinformatics best-practice pipeline to process data-dependent acquisition (DDA) immunopeptidomics data. This involves mass spectrometry-based identification and quantification of immunopeptides presented on major histocompatibility complex (MHC) molecules, which mediate T cell immunosurveillance. Immunopeptidomics has central implications for clinical research, in the context of [T cell-centric immunotherapies](https://www.sciencedirect.com/science/article/pii/S1044532323000180). -It was specifically designed to analyse immunopeptidomics data, which deals with the analysis of affinity purified, unspecifically cleaved peptides that have recently been discussed intensively in [the context of cancer vaccines](https://www.nature.com/articles/ncomms13404). +The pipeline is based on the OpenMS C++ framework for computational mass spectrometry. Spectrum files (mzML/Thermo raw/Bruker tdf) serve as inputs and a database search (Comet) is performed based on a given input protein database. Peptide properties are predicted by MS²Rescore and FDR rescoring is applied using Percolator based on a competitive target-decoy approach. For label free quantification all input files undergo identification-based retention time alignment, and targeted feature extraction matching ids between runs. -The workflow is based on the OpenMS C++ framework for computational mass spectrometry. RAW files (mzML) serve as inputs and a database search (Comet) is performed based on a given input protein database. FDR rescoring is applied using Percolator based on a competitive target-decoy approach (reversed decoys). For label free quantification all input files undergo identification based retention time alignment (MapAlignerIdentification), and targeted feature extraction matching ids between runs (FeatureFinderIdentification). In addition, a variant calling file (vcf) can be specified to translate variants into proteins that will be included in the database search and binding predictions on specified alleles (alleles.tsv) using MHCFlurry (Class 1) or MHCNugget (Class 2) can be directly run on the output peptide lists. Moreover, if a vcf file was specified, neoepitopes will automatically be determined and binding predictions can also directly be predicted for them. +![overview](assets/mhcquant_web.png) 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 uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community! On release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources. The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/mhcquant/results). -![overview](docs/images/mhcquant_subway.png) ## Usage @@ -44,17 +43,20 @@ First, prepare a samplesheet with your input data that looks as follows: ```tsv title="samplesheet.tsv ID Sample Condition ReplicateFileName -1 msrun tumor /path/to/msrun.raw|mzML|d +1 tumor treated /path/to/msrun1.raw|mzML|d +2 tumor treated /path/to/msrun2.raw|mzML|d +3 tumor untreated /path/to/msrun3.raw|mzML|d +4 tumor untreated /path/to/msrun4.raw|mzML|d ``` -Each row represents a mass spectrometry run in one of the formats: raw, mzML, d +Each row represents a mass spectrometry run in one of the formats: raw, RAW, mzML, mzML.gz, d, d.tar.gz, d.zip Now, you can run the pipeline using: ```bash nextflow run nf-core/mhcquant -profile \ - --input 'samples.tsv' \ + --input 'samplesheet.tsv' \ --fasta 'SWISSPROT_2020.fasta' \ --outdir ./results ``` @@ -69,73 +71,31 @@ For more details and further functionality, please refer to the [usage documenta ### Default Steps -By default the pipeline currently performs the following +By default the pipeline currently performs identification of MHC class I peptides with HCD settings: -#### Identification - -- Identification of peptides in the MS/MS spectra using Comet (`CometAdapter`) +- Preparing spectra dependent on the input format (`PrepareSpectra`) +- Creation of reversed decoy database (`DecoyDatabase`) +- Identification of peptides in the MS/MS spectra (`CometAdapter`) - Refreshes the protein references for all peptide hits and adds target/decoy information (`PeptideIndexer`) -- Filters peptide/protein identification results on ID based alignment (`IDFilter`) -- Merges idXML files of a sample-condition group into one idXML file (`IDMerger`) -- Defines extra features for Percolator (`PSMFeatureExtractor`) -- Facilitates the input to, the call of and output integration of Percolator (`PercolatorAdapter`) -- Filters peptide/protein identification result based on Percolator q-value (`IDFilter`) -- Splits merged idXML file into their respective runs again (`IDRipper`) -- Uses Comet XCorr instead of percolator q-value as primary score for downstream purposess (`IDScoreSwitcher`) -- Keeps peptides observed after FDR filtering in each run and selects the best peptide per run (`Pyopenms_IDFilter`) - -#### Map alignment - -- Corrects retention time distortions between runs, using information from peptides identified in different runs (`MapAlignerIdentification`) -- Applies retention time transformations to runs (`MapRTTransformer`) - -#### Process features - -- Detects features in MS1 data based on peptide identifications (`FeatureFinderIdentification`) -- Group corresponding features across labelfree experiments (`FeatureLinkerUnlabeledKD`) -- Resolves ambiguous annotations of features with peptide identifications (`IDConflictResolver`) - -#### Output - -- Converts XML format to text files (`TextExporter`) -- Converts XML format to mzTab files (`MzTabExporter`) +- Merges identification files with the same `Sample` and `Condition` label (`IDMerger`) +- Prediction of retention times and MS2 intensities (`MS²Rescore`) +- Extract PSM features for Percolator (`PSMFeatureExtractor`) +- Peptide-spectrum-match rescoring using Percolator (`PercolatorAdapter`) +- Filters peptide identification result according to 1\% FDR (`IDFilter`) +- Converts identification result to tab-separated files (`TextExporter`) +- Converts identification result to mzTab files (`MzTabExporter`) ### Additional Steps Additional functionality contained by the pipeline currently includes: -#### Input +#### Quantification -- Inclusion of proteins in the reference database (`mhcnuggets`, `mhcflurry`, `fred2`) -- Create a decoy peptide database from standard FASTA databases (`DecoyDatabase`) -- Conversion of raw to mzML files (`ThermoRawFileParser`) -- Conversion of tdf (`.d`) to mzML files (`tdf2mzml`) -- Executing the peak picking with high_res algorithm (`PeakPickerHiRes`) - -#### Additional features for rescoring - -- Retention time prediction (`DeepLC`) -- Peak intensity prediction (`MS2PIP`) - -> [!WARNING] -> The refine FDR feature will be evaluated on a large benchmark dataset in the following releases. -> Consider it as an experimental feature. - -#### Refine FDR - -- This application converts several OpenMS XML formats to mzTab. (`MzTabExporter`) -- Predict psm results using mhcflurry to shrink search space (`mhcflurry`) -- Facilitates the input to, the call of and output integration of Percolator (`PercolatorAdapter`) - -> [!WARNING] -> The neo-epitope search and HLA prediction feature is broken and will be reworked in the following releases. See [#248](https://github.com/nf-core/mhcquant/issues/248) and [#278](https://github.com/nf-core/mhcquant/issues/278) - -#### Prediction of HLA class 1 peptides - -- Predict peptides (`mhcnuggets`, `mhcflurry`, `fred2`) -- Predict possible neoepitopes - when an vcf files is provided (`mhcnuggets`, `mhcflurry`, `fred2`) -- Predict neoepitopes based on the peptide hits (`mhcnuggets`, `mhcflurry`, `fred2`) -- Resolve found neoepitopes (`mhcnuggets`, `mhcflurry`, `fred2`) +- Corrects retention time distortions between runs (`MapAlignerIdentification`) +- Applies retention time transformations to runs (`MapRTTransformer`) +- Detects features in MS1 data based on peptide identifications (`FeatureFinderIdentification`) +- Group corresponding features across label-free experiments (`FeatureLinkerUnlabeledKD`) +- Resolves ambiguous annotations of features with peptide identifications (`IDConflictResolver`) #### Output @@ -157,7 +117,7 @@ For more details about the output files and reports, please refer to the ## Credits -nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 and is primarily maintained by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) and [Jonas Scheid](https://github.com/jonasscheid) from [Peptide-based Immunotherapy](https://www.medizin.uni-tuebingen.de/en-de/peptid-basierte-immuntherapie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. +nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) and was majorly improved by [Jonas Scheid](https://github.com/jonasscheid) and [Steffen Lemke](https://github.com/steffenlem) from [Peptide-based Immunotherapy](https://www.medizin.uni-tuebingen.de/en-de/peptid-basierte-immuntherapie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. Helpful contributors: @@ -172,7 +132,6 @@ Helpful contributors: - [Christian Fufezan](https://github.com/fu) - [Sven Fillinger](https://github.com/sven1103) - [Kevin Menden](https://github.com/KevinMenden) -- [Steffen Lemke](https://github.com/steffenlem) ## Contributions and Support @@ -201,37 +160,35 @@ 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). 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](https://academic.oup.com/bioinformatics/article/32/13/2044/1743767). Epub 2016 Feb 26 -> -> **Comet Search Engine** +> **OpenMS framework** > -> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: [10.1007/s13361-015-1179-x](https://pubs.acs.org/doi/10.1007/s13361-015-1179-x). Epub 2015 Jun 27. +> Pfeuffer J. et al, _Nat Methods_ 2024 Mar;21(3):365-367. doi: [0.1038/s41592-024-02197-7](https://www.nature.com/articles/s41592-024-02197-7). > -> **Percolator** +> **Comet Search Engine** > -> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: [10.1038/nmeth1113](https://www.nature.com/articles/nmeth1113). Epub 2007 Oct 21. +> Eng J.K. et al, _J Am Soc Mass Spectrom._ 2015 Nov;26(11):1865-74. doi: [10.1007/s13361-015-1179-x](https://pubs.acs.org/doi/10.1007/s13361-015-1179-x). > > **Retention time prediction** > > Bouwmeester R. et al, _Nature Methods_ 2021 Oct;18(11):1363-1369. doi: [10.1038/s41592-021-01301-5](https://www.nature.com/articles/s41592-021-01301-5) > -> **MS2 Peak intensity prediction** +> **MS² Peak intensity prediction** > -> Gabriels R. et al, _Nucleic Acids Research_ 2019 Jul;47(W1):W295-9. doi: [10.1093/nar/gkz299](https://academic.oup.com/nar/article/47/W1/W295/5480903) +> Declercq A. et al, _Nucleic Acids Res._ 2023 Jul 5;51(W1):W338-W342. doi: [10.1093/nar/gkad335](https://academic.oup.com/nar/article/51/W1/W338/7151340?login=false) > -> **Identification based RT Alignment** +> **MS²Rescore framework** > -> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: [10.1021/pr300992u](https://pubs.acs.org/doi/10.1021/pr300992u). Epub 2013 Feb 22. +> Buur L. M. et al, _J Proteome Res. 2024 Mar 16. doi: [10.1021/acs.jproteome.3c00785](https://pubs.acs.org/doi/10.1021/acs.jproteome.3c00785) > -> **Targeted peptide quantification** +> **Percolator** +> +> Käll L. et al, _Nat Methods_ 2007 Nov;4(11):923-5. doi: [10.1038/nmeth1113](https://www.nature.com/articles/nmeth1113). > -> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: [10.1021/acs.jproteome.7b00248](https://pubs.acs.org/doi/10.1021/acs.jproteome.7b00248). Epub 2017 Jul 19. +> **Identification based RT Alignment** > -> **MHC affinity prediction** +> Weisser H. et al, _J Proteome Res._ 2013 Apr 5;12(4):1628-44. doi: [10.1021/pr300992u](https://pubs.acs.org/doi/10.1021/pr300992u) > -> O'Donnell T.J., _Cell Syst._ 2018 Jul 25;7(1):129-132.e4. doi: [10.1016/j.cels.2018.05.014](https://www.sciencedirect.com/science/article/pii/S2405471218302321). Epub 2018 Jun 27. +> **Targeted peptide quantification** > -> Shao X.M., _Cancer Immunol Res._ 2020 Mar;8(3):396-408. doi: [10.1158/2326-6066.CIR-19-0464](https://aacrjournals.org/cancerimmunolres/article/8/3/396/469597/High-Throughput-Prediction-of-MHC-Class-I-and-II). Epub 2019 Dec 23. +> Weisser H. et al, _J Proteome Res._ 2017 Aug 4;16(8):2964-2974. doi: [10.1021/acs.jproteome.7b00248](https://pubs.acs.org/doi/10.1021/acs.jproteome.7b00248) diff --git a/docs/usage.md b/docs/usage.md index ec90c512..6fc0f83b 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -12,54 +12,59 @@ You will need to create a samplesheet with information about the samples you wou --input '[path to samplesheet file]' ``` -### Multiple runs of the same sample +### Samplesheet columns -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: +| 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. | +| `Condition` | Additional information of the sample can be defined here. | +| `ReplicateFileName` | Full path to the MS file. These files have the extentions .raw, .mzML, mzML.gz, .d, .d.tar.gz, .d.zip | -```tsv title="samplesheet.tsv -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 +The pipeline will auto-detect whether a sample is either in mzML, raw or tdf file format using the information provided in the samplesheet. -``` +An [example samplesheet](../assets/samplesheet.tsv) has been provided with the pipeline. + +### Multiple runs of the same sample -### Full samplesheet +MS runs are merged on the `Sample` and `Condition` identifier combination before they are rescored with `Percolator`. Typically technical replicates of a sample are merged together to report one peptide list per sample. Below is an example of two runs from a treated and untreated tumor sample. -The pipeline will auto-detect whether a sample is either in mzML, raw or Bruker's tdf file format 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. +```tsv title="samplesheet.tsv +ID Sample Condition ReplicateFileName +1 tumor treated /path/to/msrun1.raw|mzML|d +2 tumor treated /path/to/msrun2.raw|mzML|d +3 tumor untreated /path/to/msrun3.raw|mzML|d +4 tumor untreated /path/to/msrun4.raw|mzML|d +5 control treated /path/to/msrun5.raw|mzML|d +6 control treated /path/to/msrun6.raw|mzML|d +7 control untreated /path/to/msrun7.raw|mzML|d +8 control untreated /path/to/msrun8.raw|mzML|d +``` -A final samplesheet file consisting of both single- and paired-end data may look something like the one below. +## Recommended search settings -```tsv -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 +Fine-tuning search settings is important to obtain the most optimal results for your MS data. *These settings heavily depend on the MS instrument settings used to generate the data*. If you want to reprocess public data, make sure you use the settings mentioned in the methods section! The following table acts as an orientation of commonly used search settings for instruments: -``` +| MS-Device | timsTOF || Orbitrap Fusion Lumos || Q Exactive Orbitrap || LTQ Orbitrap XL || +|-------------------|---------|----------|---------|--------------|---------|------------|---------|----------| +| | class I | class II | class I | class II | class I | class II | class I | class II | +| instrument | high_res| high_res | high_res| high_res | high_res| high_res | low_res | low_res | +| digest_mass_range | 800:2500| 800:5000 | 800:2500| 800:5000 | 800:2500| 800:5000 | 800:2500| 800:5000 | +| activation_method | CID | CID | HCD | HCD | HCD | HCD | CID | CID | +| prec_charge | 1:4 | 1:5 | 2:3 | 2:5 | 2:3 | 2:5 | 2:3 | 2:5 | +| precursor_error_units| ppm | ppm | ppm | ppm | ppm | ppm | ppm | ppm | +| number_mods | 3 | 5 | 3 | 5 | 3 | 5 | 3 | 5 | +| precursor_mass_tolerance| 20| 20 | 5 | 5 | 5 | 5 | 5 | 5 | +| fragment_mass_tolerance|0.02| 0.02 | 0.02 | 0.02 | 0.02 | 0.02 | 0.50025 | 0.50025 | +| fragment_bin_offset| 0 | 0 | 0 | 0 | 0 | 0 | 0.4 | 0.4 | -| 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", ".mzML" or ".d" | +Modifications are specified via `--variable_mods` and `fixed_mods` using the [UNIMOD nomenclature](https://www.unimod.org/unimod_help.html) via OpenMS. Check out [helper page]( https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/nightly/html/TOPP_CometAdapter.html) of OpenMS for the full list of options. Multiple modifications are specified as `'Oxidation (M),Acetyl (N-term),Phospho (S)'`. -An [example samplesheet](../assets/samplesheet.tsv) has been provided with the pipeline. +Further information about the command line arguments is documented on the [nf-core website](https://nf-co.re/mhcquant/dev/parameters) or by using `--help`. ## Rescoring using MS²Rescore -By default the pipline generates additional features using MS²PIP and DeepLC via the MS²Rescore framework (`--feature_generators deeplc,ms2pip`). Additional feature generators can be added (`basic,deeplc,ionmob,maxquant,ms2pip`) to boost identification rates and quality. Please make sure you provide the correct `--ms2pip_model` (default: `Immuno-HCD`). All available MS²PIP models can be found on [GitHub](https://github.com/compomics/ms2pip). +By default the pipline generates additional features using MS²PIP and DeepLC via the MS²Rescore framework (`--feature_generators deeplc,ms2pip`). Additional feature generators can be added (`basic,deeplc,ms2pip`) to boost identification rates and quality. Please make sure you provide the correct `--ms2pip_model` (default: `Immuno-HCD`). All available MS²PIP models can be found on [GitHub](https://github.com/compomics/ms2pip). MS²Rescore creates a comprehensive QC report of the added features used for rescoring. This report is only available if `--rescoring_engine mokapot` is specified (default: `percolator`). The report can be found in `/multiqc/ms2rescore`. Further information on the tool itself can be read up in the published paper [Declerq et al. 2022]() @@ -68,7 +73,15 @@ MS²Rescore creates a comprehensive QC report of the added features used for res The typical command for running the pipeline is as follows: ```console -nextflow run nf-core/mhcquant --input 'samples.tsv' --outdir --fasta 'SWISSPROT_2020.fasta' -profile docker +nextflow run nf-core/mhcquant \ + --input 'samplesheet.tsv' \ + --outdir \ + --fasta 'SWISSPROT_2020.fasta' \ + \ + --peptide_min_length 8 \ + --peptide_max_length 14 \ + --ms2pip_model 'Immuno-HCD' \ + -profile docker ``` This will launch the pipeline with the `docker` configuration profile. See below for more information about profiles. @@ -101,7 +114,6 @@ with `params.yaml` containing: ```yaml input: './samplesheet.csv' outdir: './results/' -genome: 'GRCh37' <...> ``` From 99c420162f3fa87e98e2bcbef9428982990b0034 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Tue, 28 May 2024 12:43:44 +0000 Subject: [PATCH 101/117] remove full test from ci again, not enough ressources on GH --- .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 424c1426..87c109d6 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -93,7 +93,7 @@ jobs: # Test latest edge release of Nextflow - NXF_VER: "" NXF_EDGE: "1" - tests: ["test_timstof", "test_full"] + tests: ["test_timstof"] steps: - name: Check out pipeline code uses: actions/checkout@v2 From 16f3e874e50878cb08256e96a349ee26031f3693 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Tue, 28 May 2024 12:45:12 +0000 Subject: [PATCH 102/117] rename --skip_quantification to --quantify and set ID mode to default --- conf/modules.config | 2 +- conf/test.config | 2 -- conf/test_full.config | 3 +++ conf/test_ionannotator.config | 3 +-- conf/test_mokapot.config | 3 +-- conf/test_percolator.config | 3 +-- conf/test_timstof.config | 3 --- docs/output.md | 11 +++++++++-- nextflow.config | 2 +- nextflow_schema.json | 6 +++--- subworkflows/local/quant.nf | 2 +- workflows/mhcquant.nf | 2 +- 12 files changed, 22 insertions(+), 20 deletions(-) diff --git a/conf/modules.config b/conf/modules.config index bfae605b..2e2ddfb6 100644 --- a/conf/modules.config +++ b/conf/modules.config @@ -132,7 +132,7 @@ process { } process { - if (!params.skip_quantification) { + if (params.quantify) { withName: 'NFCORE_MHCQUANT:MHCQUANT:QUANT:OPENMS_IDSCORESWITCHER' { ext.args = [ "-new_score COMET:xcorr", diff --git a/conf/test.config b/conf/test.config index 15b7695c..244fa06e 100644 --- a/conf/test.config +++ b/conf/test.config @@ -23,6 +23,4 @@ params { input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' - // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) - skip_quantification = true } diff --git a/conf/test_full.config b/conf/test_full.config index 3c7494c4..11e58919 100644 --- a/conf/test_full.config +++ b/conf/test_full.config @@ -21,4 +21,7 @@ params { // Test multiple modifications fixed_mods = 'Oxidation (M),Carbamidomethyl (C)' variable_mods = 'Oxidation (M),Carbamidomethyl (C)' + + // Pipeline settings + quantify = true } diff --git a/conf/test_ionannotator.config b/conf/test_ionannotator.config index 96a84143..cdb37661 100644 --- a/conf/test_ionannotator.config +++ b/conf/test_ionannotator.config @@ -23,8 +23,7 @@ params { input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' - // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) - skip_quantification = true + // Pipeline settings annotate_ions = true use_x_ions = true use_z_ions = true diff --git a/conf/test_mokapot.config b/conf/test_mokapot.config index c28fb0a9..80eee016 100644 --- a/conf/test_mokapot.config +++ b/conf/test_mokapot.config @@ -23,7 +23,6 @@ params { input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' - // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) - skip_quantification = true + // Pipeline settings rescoring_engine = 'mokapot' } diff --git a/conf/test_percolator.config b/conf/test_percolator.config index d0f8da52..f64495b8 100644 --- a/conf/test_percolator.config +++ b/conf/test_percolator.config @@ -23,7 +23,6 @@ params { input = params.pipelines_testdata_base_path + 'mhcquant/testdata/HepG2_sample_sheet.tsv' fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' - // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) - skip_quantification = true + // Pipeline settings rescoring_engine = 'percolator' } diff --git a/conf/test_timstof.config b/conf/test_timstof.config index 30d0b172..58632b3c 100644 --- a/conf/test_timstof.config +++ b/conf/test_timstof.config @@ -23,9 +23,6 @@ params { input = params.pipelines_testdata_base_path + 'mhcquant/testdata/sample_sheet_timstof.tsv' fasta = params.pipelines_testdata_base_path + 'mhcquant/testdata/UP000005640_9606.fasta' - // Don't do quantification since this step needs a larger test dataset (-> test quantification using test_full) - skip_quantification = true - // Search settings activation_method = 'CID' prec_charge = '1:4' diff --git a/docs/output.md b/docs/output.md index 3018292a..f39d180f 100644 --- a/docs/output.md +++ b/docs/output.md @@ -21,9 +21,12 @@ MzTab files contain many columns and annotate the most important information - h PEP sequence accession best_search_engine_score[1] retention_time charge mass_to_charge peptide_abundance_study_variable[1] ``` -Most important to know is that in this format we annotated the Comet XCorr of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the `peptide_abundance_study_variable` columns. If `--skip_quantification` is specified the `best_search_engine_score[1]` holds the percolator q-value. +By default (only identification) the `best_search_engine_score[1]` holds the percolator q-value. If `--quantify` is specified we annotated the Comet XCorr of each peptide identification in the `best_search_engine_score[1]` column and peptide quantities in the `peptide_abundance_study_variable` columns. -The TSV output file is an alternative output of [OpenMS](https://www.openms.de/) comprising similar information to the mzTab output. A brief explanation of the structure is listed below. See documentation of the format 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 TSV output file is an alternative output of [OpenMS](https://www.openms.de/) comprising similar information to the mzTab output. The TSV output of identification runs is a simple tab-delimited file holding information about FDR-filtered peptides and currently all values produced by `MS²Rescore`. The TSV file in quantification mode (by using `--quantify`) is more complex and described in more detail below + +
    +TSV Quant + ### Intermediate results
    diff --git a/nextflow.config b/nextflow.config index c6853513..348bd667 100644 --- a/nextflow.config +++ b/nextflow.config @@ -17,7 +17,7 @@ params { skip_decoy_generation = false run_centroidisation = false filter_mzml = false - skip_quantification = true + quantify = false annotate_ions = false // Comet search parameters diff --git a/nextflow_schema.json b/nextflow_schema.json index c81e02b3..943c6b02 100644 --- a/nextflow_schema.json +++ b/nextflow_schema.json @@ -323,11 +323,11 @@ "description": "", "default": "", "properties": { - "skip_quantification": { + "quantify": { "type": "boolean", - "default": true, + "default": false, "fa_icon": "fas fa-fast-forward", - "description": "Skip quantification and only yield peptide identifications" + "description": "Turn on quantification mode" }, "max_rt_alignment_shift": { "type": "integer", diff --git a/subworkflows/local/quant.nf b/subworkflows/local/quant.nf index a7dda954..fd7c90a3 100644 --- a/subworkflows/local/quant.nf +++ b/subworkflows/local/quant.nf @@ -1,5 +1,5 @@ /* - * Perform the quantification of the samples when the parameter --skip_quantification is not provided + * Perform the quantification of the samples when the parameter --quantify is provided * This workflow splits the merged percolator output into the individual runs and filters them based on the q-value * It then aligns the retention times of the runs and merges the idxml files together to use them as id_ext in featurefinder * Finally, it performs the quantification and emits the consensusXML file diff --git a/workflows/mhcquant.nf b/workflows/mhcquant.nf index 911f729e..018e22ae 100644 --- a/workflows/mhcquant.nf +++ b/workflows/mhcquant.nf @@ -142,7 +142,7 @@ workflow MHCQUANT { // // SUBWORKFLOW: QUANT // - if (!params.skip_quantification) { + if (params.quantify) { QUANT(merge_meta_map, ch_rescored_runs, ch_filter_q_value, ch_clean_mzml_file) ch_versions = ch_versions.mix(QUANT.out.versions) ch_output = QUANT.out.consensusxml From 3caf8c7394af994d18f6cd775e6cabd920f8fcec Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Tue, 28 May 2024 12:46:31 +0000 Subject: [PATCH 103/117] fix prettier --- CHANGELOG.md | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index d0ffcecd..fdb4c6de 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -23,6 +23,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Template update 2.13.1 [#313](https://github.com/nf-core/mhcquant/pull/313) - Template update 2.14.1 [#320](https://github.com/nf-core/mhcquant/pull/320) +### `Changed` + +- Set identifcation mode as default and rename `--skip_quantification` to `--quantify` [#323](https://github.com/nf-core/mhcquant/pull/323) + ### `Deprecated` - Removed MS²PIP and DeepLC modules. These feature generators are now called via the MS²Rescore framework [#293](https://github.com/nf-core/mhcquant/pull/293) From b4ac8cb4075a4995edbea0fcb59adc558dcfc66e Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Tue, 28 May 2024 14:04:05 +0000 Subject: [PATCH 104/117] update subway plot --- README.md | 9 ++++---- assets/mhcquant_subway.png | Bin 0 -> 1709051 bytes assets/mhcquant_web.png | Bin 375350 -> 0 bytes docs/usage.md | 44 ++++++++++++++++++------------------- 4 files changed, 26 insertions(+), 27 deletions(-) create mode 100644 assets/mhcquant_subway.png delete mode 100644 assets/mhcquant_web.png diff --git a/README.md b/README.md index fa78ad6e..b5c2c9b5 100644 --- a/README.md +++ b/README.md @@ -19,17 +19,16 @@ ## Introduction -**nfcore/mhcquant** is a bioinformatics best-practice pipeline to process data-dependent acquisition (DDA) immunopeptidomics data. This involves mass spectrometry-based identification and quantification of immunopeptides presented on major histocompatibility complex (MHC) molecules, which mediate T cell immunosurveillance. Immunopeptidomics has central implications for clinical research, in the context of [T cell-centric immunotherapies](https://www.sciencedirect.com/science/article/pii/S1044532323000180). +**nfcore/mhcquant** is a bioinformatics best-practice pipeline to process data-dependent acquisition (DDA) immunopeptidomics data. This involves mass spectrometry-based identification and quantification of immunopeptides presented on major histocompatibility complex (MHC) molecules, which mediate T cell immunosurveillance. Immunopeptidomics has central implications for clinical research, in the context of [T cell-centric immunotherapies](https://www.sciencedirect.com/science/article/pii/S1044532323000180). The pipeline is based on the OpenMS C++ framework for computational mass spectrometry. Spectrum files (mzML/Thermo raw/Bruker tdf) serve as inputs and a database search (Comet) is performed based on a given input protein database. Peptide properties are predicted by MS²Rescore and FDR rescoring is applied using Percolator based on a competitive target-decoy approach. For label free quantification all input files undergo identification-based retention time alignment, and targeted feature extraction matching ids between runs. -![overview](assets/mhcquant_web.png) +![overview](assets/mhcquant_subway.png) 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 uses Docker/Singularity containers making installation trivial and results highly reproducible. The [Nextflow DSL2](https://www.nextflow.io/docs/latest/dsl2.html) implementation of this pipeline uses one container per process which makes it much easier to maintain and update software dependencies. Where possible, these processes have been submitted to and installed from [nf-core/modules](https://github.com/nf-core/modules) in order to make them available to all nf-core pipelines, and to everyone within the Nextflow community! On release, automated continuous integration tests run the pipeline on a full-sized dataset on the AWS cloud infrastructure. This ensures that the pipeline runs on AWS, has sensible resource allocation defaults set to run on real-world datasets, and permits the persistent storage of results to benchmark between pipeline releases and other analysis sources. The results obtained from the full-sized test can be viewed on the [nf-core website](https://nf-co.re/mhcquant/results). - ## Usage > [!NOTE] @@ -160,7 +159,7 @@ 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). In addition, references of tools and data used in this pipeline are as follows: -> + > **OpenMS framework** > > Pfeuffer J. et al, _Nat Methods_ 2024 Mar;21(3):365-367. doi: [0.1038/s41592-024-02197-7](https://www.nature.com/articles/s41592-024-02197-7). @@ -179,7 +178,7 @@ In addition, references of tools and data used in this pipeline are as follows: > > **MS²Rescore framework** > -> Buur L. M. et al, _J Proteome Res. 2024 Mar 16. doi: [10.1021/acs.jproteome.3c00785](https://pubs.acs.org/doi/10.1021/acs.jproteome.3c00785) +> Buur L. 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        -TSV QuantTSV Quant MAP contains information about the different mzML files that were provided initially diff --git a/docs/usage.md b/docs/usage.md index 89181c81..a9a839f3 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -77,9 +77,9 @@ nextflow run nf-core/mhcquant \ --input 'samplesheet.tsv' \ --outdir \ --fasta 'SWISSPROT_2020.fasta' \ - \ + \ --peptide_min_length 8 \ ---peptide_max_length 14 \ + --peptide_max_length 14 \ --ms2pip_model 'Immuno-HCD' \ -profile docker ``` From 0611d301538ecfbaa32931b27d6ba56c702093e9 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 15 Jun 2024 10:29:48 +0000 Subject: [PATCH 116/117] update lint ignore and pipeline version --- .nf-core.yml | 3 +++ nextflow.config | 2 +- 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/.nf-core.yml b/.nf-core.yml index e0b85a77..ac969c64 100644 --- a/.nf-core.yml +++ b/.nf-core.yml @@ -1,2 +1,5 @@ repository_type: pipeline nf_core_version: "2.14.1" +lint: + files_unchanged: + - .github/CONTRIBUTING.md diff --git a/nextflow.config b/nextflow.config index decb733f..e8863f02 100644 --- a/nextflow.config +++ b/nextflow.config @@ -292,7 +292,7 @@ manifest { description = """Identify and quantify peptides from mass spectrometry raw data""" mainScript = 'main.nf' nextflowVersion = '!>=23.04.0' - version = '2.6.0dev' + version = '2.6.0' doi = '10.1021/acs.jproteome.9b00313' } From 5bfb1d98304874b04d93fba90e7a7b7ca963ec9f Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Mon, 17 Jun 2024 07:06:37 +0000 Subject: [PATCH 117/117] remove not needed params in stubs, update changelog --- CHANGELOG.md | 5 +++-- modules/local/openms_cometadapter.nf | 9 --------- modules/local/openms_featurefinderidentification.nf | 2 -- modules/local/openms_psmfeatureextractor.nf | 1 - modules/local/pyopenms_ionannotator.nf | 4 ---- 5 files changed, 3 insertions(+), 18 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 515646c6..08d23c4a 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). -## v2.6.0 - nfcore/mhcquant "Mr. Bob" - 2024/06/17 +## v2.6.0 - nfcore/mhcquant "Mr Bob" - 2024/06/17 ### `Added` @@ -23,10 +23,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0 - Template update 2.13 [#311](https://github.com/nf-core/mhcquant/pull/311) - Template update 2.13.1 [#313](https://github.com/nf-core/mhcquant/pull/313) - Template update 2.14.1 [#320](https://github.com/nf-core/mhcquant/pull/320) +- Added stubs to local modules [#326](https://github.com/nf-core/mhcquant/pull/326) ### `Changed` -- Set identifcation mode as default and rename `--skip_quantification` to `--quantify` [#323](https://github.com/nf-core/mhcquant/pull/323) +- Set identification mode as default and rename `--skip_quantification` to `--quantify` [#323](https://github.com/nf-core/mhcquant/pull/323) ### `Deprecated` diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index c9dcf4a2..224a41b2 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -57,15 +57,6 @@ process OPENMS_COMETADAPTER { def args = task.ext.args ?: '' def prefix = task.ext.prefix ?: "${meta.id}_ms2rescore" - def mods = params.fixed_mods != " " ? "-fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")}" : "-fixed_modifications" - def params_file = params.default_params_file_comet != " " ? "-default_params_file ${params.default_params_file_comet}" : "" - def xions = params.use_x_ions ? "-use_X_ions true" : "" - def zions = params.use_z_ions ? "-use_Z_ions true" : "" - def aions = params.use_a_ions ? "-use_A_ions true" : "" - def cions = params.use_c_ions ? "-use_C_ions true" : "" - def nlions = params.use_NL_ions ? "-use_NL_ions true" : "" - def remove_precursor = params.remove_precursor_peak ? "-remove_precursor_peak yes" : "" - """ touch ${prefix}.idXML touch ${prefix}_pin.tsv diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index 240090c2..b2e16087 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -38,8 +38,6 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { stub: def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}" def args = task.ext.args ?: '' - def quant_fdr = params.quantification_fdr ? "-id $id_int -id_ext $id_ext -svm:min_prob ${params.quantification_min_prob}" : "-id $id_ext" - args = args + " $quant_fdr" """ touch ${prefix}.featureXML diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index e2bccc0b..377643b4 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -40,7 +40,6 @@ process OPENMS_PSMFEATUREEXTRACTOR { stub: def prefix = task.ext.prefix ?: "${meta.id}_psm" def args = task.ext.args ?: '' - def extra_features = "" """ touch ${prefix}.idXML diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index f769013f..a436f0c0 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -46,10 +46,6 @@ process PYOPENMS_IONANNOTATOR { stub: def prefix = task.ext.prefix ?: "${meta.id}" def args = task.ext.args ?: '' - def xions = params.use_x_ions ? "--use_x_ions" : "" - def zions = params.use_z_ions ? "--use_z_ions" : "" - def aions = params.use_a_ions ? "--use_a_ions" : "" - def cions = params.use_c_ions ? "--use_c_ions" : "" """ touch ${prefix}_all_peaks.tsv

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z#jM6EBY2tRSGW1`At)F7*SvZ2LQ;5dQS5mPJckf(?1;#i$qssXm4G;^qW zveV$}-n<8j_dKETW8Eub(kfGg{x%MX(sE7an{!lWCa%t4A)koc7y(^x$<>PpQe0Dr zV*WyF1?2!uL^l?RxLI(9#Y8sE?lnkhFEr*uE+VFbWgHa^wgDnk%|1p;K308G#!Iur5X>Q$hztVwIo>h^HHq7VH=n~Qv2 zfmjxpnfk4Yla((IdTG{EzVj`vtd8fLO6JeH_FSRh=zaYso3y%npt=z62IP*hnfMd~%0A=l7Us=rQ&?qFj@u_EUL>v6Pu)fB7r=bnSX?fzjVPkw1?{uoyaQ4$jqkM;^i4*ZRWI^(hNB*(B?HezNkOWUaI=$tVAwcXrhHKU_}C0w z(k!M0798QAh5X-Akt;*?3F?9r+YKUrgwmdrQ8YWc_JKKmCpxW^K%2Zsb@t__nG0&k z40OLuIUp;T=~XP;iyQ8*9NoYuVv+|CDF4*V9wsl?go$7%m5P)IZWR&JC1UQSe%{We z+7;x1hD}%9+jPiNZE^#0?hk1P!~6PO9g`lOL5zx}T%YIF*KL$fVWX4c$7=%+9cOAA z%q`E#yb;>U4Q=ODW)EEsbP0a*NyxtxWlAuh=coig`a^$M(7Xa!gzj)p70QH%98&Z4 zkrC6MUa;vGs%opGd6qnKjGn@)?{vF825 z9mc77g?w%q7N*s&a~fv7kg|XrUo5~s6Fx^E2LasuJ8)`Se{UW4)_3M;C=et6q7cAP_L zMiXvT!58o)G;GM;03*G2ltF2*^x?Q4?^#*U&Lulkt&gP1Ue@%|hZS?DNM#={RapBn z#R@mrbjyy33=es8n&W2M|by*V&eDoei(fzkED!`b|s zO8OPrZ6ETD$<36q-q%!DOHZ*I4&#>NSVXcRdLxk)nfYLGxrMJ$Njqz>1%#4#B-E8B zm0-!uY|w5`otyt){DR5i`}f+ z-xHg{Ey6Emhx2w$BU400!9sM>oXL1Rkm2RcuWs94#ctp4>ua1`$1uAMl)fLS3?mnh zq6h4Z^Fo1iDeEsuFi$ls zpy8~=?P*5g-rEzpmG6Ij#N7#vy`i`DbI{LIxN)=WH-L}uh z@o3~h(Fe>s`UNF8~gV Date: Tue, 28 May 2024 20:48:28 +0000 Subject: [PATCH 105/117] set all extentions to lower case for simple extention detection --- subworkflows/local/prepare_spectra.nf | 2 +- subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/subworkflows/local/prepare_spectra.nf b/subworkflows/local/prepare_spectra.nf index 0e7bd14f..9acacd6d 100644 --- a/subworkflows/local/prepare_spectra.nf +++ b/subworkflows/local/prepare_spectra.nf @@ -23,7 +23,7 @@ workflow PREPARE_SPECTRA { return [ meta, filename ] mzml : meta.ext == 'mzml' return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] - mzml_gz : meta.ext == 'mzML.gz' + mzml_gz : meta.ext == 'mzml.gz' return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] d : meta.ext == 'd' return [ meta.subMap('id', 'sample', 'condition', 'group_count', 'spectra'), filename ] diff --git a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf index dd5801b6..cc178b95 100644 --- a/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf +++ b/subworkflows/local/utils_nfcore_mhcquant_pipeline/main.nf @@ -164,7 +164,7 @@ def validateInputSamplesheet(input) { def getCustomExtension(file) { def name = file.getName() if (name =~ /.*\.(d\.tar\.gz|d\.tar|d\.zip|mzML\.gz|raw|RAW|mzML|d)$/) { - return name.split("\\.").drop(1).join(".") + return name.split("\\.").drop(1).join(".").toLowerCase() } else { return file.getExtension().toLowerCase() } From 7a6e0f675b5e7d08a6ee565cd20ffc8b81114f9b Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Tue, 28 May 2024 20:53:22 +0000 Subject: [PATCH 106/117] rename timstof tests --- .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 87c109d6..43ecd6b6 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -78,7 +78,7 @@ jobs: # Define a second workflow only against main with additional tests: test_timstof and test_full profile_main: - name: Run profile tests and additional full tests + name: Run timsTOF profile tests if: ${{ github.event_name == 'push' && github.ref == 'refs/heads/main' && github.repository == 'nf-core/mhcquant' }} runs-on: ubuntu-latest env: From 6d84cc2d940f45d84ddbe5d5800c513990935c0a Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Wed, 29 May 2024 11:17:34 +0200 Subject: [PATCH 107/117] Update README.md Co-authored-by: Mark Polster <58596435+mapo9@users.noreply.github.com> --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index b5c2c9b5..4a84b9c8 100644 --- a/README.md +++ b/README.md @@ -19,7 +19,7 @@ ## Introduction -**nfcore/mhcquant** is a bioinformatics best-practice pipeline to process data-dependent acquisition (DDA) immunopeptidomics data. This involves mass spectrometry-based identification and quantification of immunopeptides presented on major histocompatibility complex (MHC) molecules, which mediate T cell immunosurveillance. Immunopeptidomics has central implications for clinical research, in the context of [T cell-centric immunotherapies](https://www.sciencedirect.com/science/article/pii/S1044532323000180). +**nfcore/mhcquant** is a best-practice bioinformatics pipeline to process data-dependent acquisition (DDA) immunopeptidomics data. This involves mass spectrometry-based identification and quantification of immunopeptides presented on major histocompatibility complex (MHC) molecules which mediate T cell immunosurveillance. Immunopeptidomics has central implications for clinical research, in the context of [T cell-centric immunotherapies](https://www.sciencedirect.com/science/article/pii/S1044532323000180). The pipeline is based on the OpenMS C++ framework for computational mass spectrometry. Spectrum files (mzML/Thermo raw/Bruker tdf) serve as inputs and a database search (Comet) is performed based on a given input protein database. Peptide properties are predicted by MS²Rescore and FDR rescoring is applied using Percolator based on a competitive target-decoy approach. For label free quantification all input files undergo identification-based retention time alignment, and targeted feature extraction matching ids between runs. From c44687f8109df71767f7cecacb319dfae4450b77 Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Wed, 29 May 2024 11:17:53 +0200 Subject: [PATCH 108/117] Update README.md Co-authored-by: Mark Polster <58596435+mapo9@users.noreply.github.com> --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 4a84b9c8..d5146f9a 100644 --- a/README.md +++ b/README.md @@ -21,7 +21,7 @@ **nfcore/mhcquant** is a best-practice bioinformatics pipeline to process data-dependent acquisition (DDA) immunopeptidomics data. This involves mass spectrometry-based identification and quantification of immunopeptides presented on major histocompatibility complex (MHC) molecules which mediate T cell immunosurveillance. Immunopeptidomics has central implications for clinical research, in the context of [T cell-centric immunotherapies](https://www.sciencedirect.com/science/article/pii/S1044532323000180). -The pipeline is based on the OpenMS C++ framework for computational mass spectrometry. Spectrum files (mzML/Thermo raw/Bruker tdf) serve as inputs and a database search (Comet) is performed based on a given input protein database. Peptide properties are predicted by MS²Rescore and FDR rescoring is applied using Percolator based on a competitive target-decoy approach. For label free quantification all input files undergo identification-based retention time alignment, and targeted feature extraction matching ids between runs. +The pipeline is based on the OpenMS C++ framework for computational mass spectrometry. Spectrum files (mzML/Thermo raw/Bruker tdf) serve as inputs and a database search (Comet) is performed based on a given input protein database. Peptide properties are predicted by MS²Rescore. FDR rescoring is applied using Percolator based on a competitive target-decoy approach. For label free quantification all input files undergo identification-based retention time alignment, and targeted feature extraction matching ids between runs. ![overview](assets/mhcquant_subway.png) From 544353958f954af8c7fad1dc5a10f21cce2e360d Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Wed, 29 May 2024 11:18:15 +0200 Subject: [PATCH 109/117] Update README.md Co-authored-by: Mark Polster <58596435+mapo9@users.noreply.github.com> --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index d5146f9a..8ea7921b 100644 --- a/README.md +++ b/README.md @@ -116,7 +116,7 @@ For more details about the output files and reports, please refer to the ## Credits -nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) and was majorly improved by [Jonas Scheid](https://github.com/jonasscheid) and [Steffen Lemke](https://github.com/steffenlem) from [Peptide-based Immunotherapy](https://www.medizin.uni-tuebingen.de/en-de/peptid-basierte-immuntherapie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. +nf-core/mhcquant was originally written by [Leon Bichmann](https://github.com/Leon-Bichmann) from the [Kohlbacher Lab](https://kohlbacherlab.org/). The pipeline was re-written in Nextflow DSL2 by [Marissa Dubbelaar](https://github.com/marissaDubbelaar) and was significantly improved by [Jonas Scheid](https://github.com/jonasscheid) and [Steffen Lemke](https://github.com/steffenlem) from [Peptide-based Immunotherapy](https://www.medizin.uni-tuebingen.de/en-de/peptid-basierte-immuntherapie) and [Quantitative Biology Center](https://uni-tuebingen.de/forschung/forschungsinfrastruktur/zentrum-fuer-quantitative-biologie-qbic/) in Tübingen. Helpful contributors: From 90a953b7c9ad868f1ed7f4d0796e18d964cd3518 Mon Sep 17 00:00:00 2001 From: Jonas Scheid <43858870+jonasscheid@users.noreply.github.com> Date: Wed, 29 May 2024 11:18:32 +0200 Subject: [PATCH 110/117] Update docs/usage.md Co-authored-by: Mark Polster <58596435+mapo9@users.noreply.github.com> --- docs/usage.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/usage.md b/docs/usage.md index 12cf69e7..89181c81 100644 --- a/docs/usage.md +++ b/docs/usage.md @@ -79,7 +79,7 @@ nextflow run nf-core/mhcquant \ --fasta 'SWISSPROT_2020.fasta' \ \ --peptide_min_length 8 \ - --peptide_max_length 14 \ +--peptide_max_length 14 \ --ms2pip_model 'Immuno-HCD' \ -profile docker ``` From 065ef8ad49db076393f0a5746b2c6c957578b091 Mon Sep 17 00:00:00 2001 From: Jonas Scheid Date: Fri, 31 May 2024 12:58:12 +0000 Subject: [PATCH 111/117] fix whitespace --- modules/local/openms_cometadapter.nf | 23 +++++++++++++++++++ .../openms_featurefinderidentification.nf | 15 ++++++++++++ .../local/openms_featurelinkerunlabeledkd.nf | 14 ++++++++++- modules/local/openms_filefilter.nf | 12 ++++++++++ modules/local/openms_idconflictresolver.nf | 12 ++++++++++ .../local/openms_mapaligneridentification.nf | 14 +++++++++++ modules/local/openms_maprttransformer.nf | 13 +++++++++++ modules/local/openms_mztabexporter.nf | 13 +++++++++++ modules/local/openms_peptideindexer.nf | 12 ++++++++++ modules/local/openms_percolatoradapter.nf | 13 +++++++++++ modules/local/openms_psmfeatureextractor.nf | 14 +++++++++++ modules/local/openms_textexporter.nf | 13 +++++++++++ modules/local/pyopenms_ionannotator.nf | 19 ++++++++++++++- modules/local/tdf2mzml.nf | 13 +++++++++++ modules/local/unzip/main.nf | 12 ++++++++++ 15 files changed, 210 insertions(+), 2 deletions(-) diff --git a/modules/local/openms_cometadapter.nf b/modules/local/openms_cometadapter.nf index 1c3c41d2..c9dcf4a2 100644 --- a/modules/local/openms_cometadapter.nf +++ b/modules/local/openms_cometadapter.nf @@ -52,4 +52,27 @@ process OPENMS_COMETADAPTER { openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def args = task.ext.args ?: '' + def prefix = task.ext.prefix ?: "${meta.id}_ms2rescore" + + def mods = params.fixed_mods != " " ? "-fixed_modifications ${params.fixed_mods.tokenize(',').collect { "'${it}'"}.join(" ")}" : "-fixed_modifications" + def params_file = params.default_params_file_comet != " " ? "-default_params_file ${params.default_params_file_comet}" : "" + def xions = params.use_x_ions ? "-use_X_ions true" : "" + def zions = params.use_z_ions ? "-use_Z_ions true" : "" + def aions = params.use_a_ions ? "-use_A_ions true" : "" + def cions = params.use_c_ions ? "-use_C_ions true" : "" + def nlions = params.use_NL_ions ? "-use_NL_ions true" : "" + def remove_precursor = params.remove_precursor_peak ? "-remove_precursor_peak yes" : "" + + """ + touch ${prefix}.idXML + touch ${prefix}_pin.tsv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_featurefinderidentification.nf b/modules/local/openms_featurefinderidentification.nf index 66bd2383..240090c2 100644 --- a/modules/local/openms_featurefinderidentification.nf +++ b/modules/local/openms_featurefinderidentification.nf @@ -34,4 +34,19 @@ process OPENMS_FEATUREFINDERIDENTIFICATION { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}" + def args = task.ext.args ?: '' + def quant_fdr = params.quantification_fdr ? "-id $id_int -id_ext $id_ext -svm:min_prob ${params.quantification_min_prob}" : "-id $id_ext" + args = args + " $quant_fdr" + + """ + touch ${prefix}.featureXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_featurelinkerunlabeledkd.nf b/modules/local/openms_featurelinkerunlabeledkd.nf index 32f1c4df..418ee39d 100644 --- a/modules/local/openms_featurelinkerunlabeledkd.nf +++ b/modules/local/openms_featurelinkerunlabeledkd.nf @@ -22,7 +22,7 @@ process OPENMS_FEATURELINKERUNLABELEDKD { """ FeatureLinkerUnlabeledKD -in $features \\ - -out '${prefix}.consensusXML' \\ + -out ${prefix}.consensusXML \\ -threads $task.cpus cat <<-END_VERSIONS > versions.yml @@ -30,4 +30,16 @@ process OPENMS_FEATURELINKERUNLABELEDKD { openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}_all_features_merged" + + """ + touch ${prefix}.consensusXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_filefilter.nf b/modules/local/openms_filefilter.nf index 91e3319c..292fae42 100644 --- a/modules/local/openms_filefilter.nf +++ b/modules/local/openms_filefilter.nf @@ -30,4 +30,16 @@ process OPENMS_FILEFILTER { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${mzml.baseName}_filtered" + + """ + touch ${prefix}.mzML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_idconflictresolver.nf b/modules/local/openms_idconflictresolver.nf index fdab11d3..37e6593e 100644 --- a/modules/local/openms_idconflictresolver.nf +++ b/modules/local/openms_idconflictresolver.nf @@ -30,4 +30,16 @@ process OPENMS_IDCONFLICTRESOLVER { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}_resolved" + + """ + touch ${prefix}.consensusXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_mapaligneridentification.nf b/modules/local/openms_mapaligneridentification.nf index bca9c37c..5180a974 100644 --- a/modules/local/openms_mapaligneridentification.nf +++ b/modules/local/openms_mapaligneridentification.nf @@ -31,4 +31,18 @@ process OPENMS_MAPALIGNERIDENTIFICATION { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def out_names = idxmls.collect { it.baseName.replace('_fdr_filtered','')+'.trafoXML' }.join(' ') + def args = task.ext.args ?: '' + + """ + touch test1.consensusXML + touch test2.consensusXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_maprttransformer.nf b/modules/local/openms_maprttransformer.nf index 260caf65..77dcf59e 100644 --- a/modules/local/openms_maprttransformer.nf +++ b/modules/local/openms_maprttransformer.nf @@ -32,4 +32,17 @@ process OPENMS_MAPRTTRANSFORMER { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + def fileExt = alignment_file.collect { it.name.tokenize("\\.")[1] }.join(' ') + + """ + touch ${prefix}.${fileExt} + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_mztabexporter.nf b/modules/local/openms_mztabexporter.nf index 3b42a424..e00163e6 100644 --- a/modules/local/openms_mztabexporter.nf +++ b/modules/local/openms_mztabexporter.nf @@ -32,4 +32,17 @@ process OPENMS_MZTABEXPORTER { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + def args = task.ext.args ?: '' + + """ + touch ${prefix}.mzTab + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_peptideindexer.nf b/modules/local/openms_peptideindexer.nf index 145f409f..162f6abc 100644 --- a/modules/local/openms_peptideindexer.nf +++ b/modules/local/openms_peptideindexer.nf @@ -33,4 +33,16 @@ process OPENMS_PEPTIDEINDEXER { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}_${meta.sample}_${meta.condition}_idx" + + """ + touch ${prefix}.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_percolatoradapter.nf b/modules/local/openms_percolatoradapter.nf index c19718df..0fd348be 100644 --- a/modules/local/openms_percolatoradapter.nf +++ b/modules/local/openms_percolatoradapter.nf @@ -32,4 +32,17 @@ process OPENMS_PERCOLATORADAPTER { openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}_pout" + def args = task.ext.args ?: '' + + """ + touch ${prefix}.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms-thirdparty: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_psmfeatureextractor.nf b/modules/local/openms_psmfeatureextractor.nf index b29cf3e6..e2bccc0b 100644 --- a/modules/local/openms_psmfeatureextractor.nf +++ b/modules/local/openms_psmfeatureextractor.nf @@ -36,4 +36,18 @@ process OPENMS_PSMFEATUREEXTRACTOR { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}_psm" + def args = task.ext.args ?: '' + def extra_features = "" + + """ + touch ${prefix}.idXML + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/openms_textexporter.nf b/modules/local/openms_textexporter.nf index dce93046..ba3a92e0 100644 --- a/modules/local/openms_textexporter.nf +++ b/modules/local/openms_textexporter.nf @@ -34,4 +34,17 @@ process OPENMS_TEXTEXPORTER { openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') END_VERSIONS """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + def args = task.ext.args ?: '' + + """ + touch ${prefix}.tsv + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + openms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ } diff --git a/modules/local/pyopenms_ionannotator.nf b/modules/local/pyopenms_ionannotator.nf index ad814f79..f769013f 100644 --- a/modules/local/pyopenms_ionannotator.nf +++ b/modules/local/pyopenms_ionannotator.nf @@ -20,7 +20,6 @@ process PYOPENMS_IONANNOTATOR { script: def prefix = task.ext.prefix ?: "${meta.id}" def args = task.ext.args ?: '' - def xions = params.use_x_ions ? "--use_x_ions" : "" def zions = params.use_z_ions ? "--use_z_ions" : "" def aions = params.use_a_ions ? "--use_a_ions" : "" @@ -38,6 +37,24 @@ process PYOPENMS_IONANNOTATOR { $cions + cat <<-END_VERSIONS > versions.yml + "${task.process}": + pyopenms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${meta.id}" + def args = task.ext.args ?: '' + def xions = params.use_x_ions ? "--use_x_ions" : "" + def zions = params.use_z_ions ? "--use_z_ions" : "" + def aions = params.use_a_ions ? "--use_a_ions" : "" + def cions = params.use_c_ions ? "--use_c_ions" : "" + + """ + touch ${prefix}_all_peaks.tsv + touch ${prefix}_matching_ions.tsv + cat <<-END_VERSIONS > versions.yml "${task.process}": pyopenms: \$(echo \$(FileInfo --help 2>&1) | sed 's/^.*Version: //; s/-.*\$//' | sed 's/ -*//; s/ .*\$//') diff --git a/modules/local/tdf2mzml.nf b/modules/local/tdf2mzml.nf index 13ea49fc..9ce0c056 100644 --- a/modules/local/tdf2mzml.nf +++ b/modules/local/tdf2mzml.nf @@ -17,6 +17,19 @@ process TDF2MZML { tdf2mzml.py -i $tdf -o ${prefix}.mzML + cat <<-END_VERSIONS > versions.yml + "${task.process}": + python: \$(python3 --version | cut -d ' ' -f2) + tdf2mzml: \$(echo 0.3.0) + END_VERSIONS + """ + + stub: + def prefix = task.ext.prefix ?: "${tdf.simpleName}" + + """ + touch ${prefix}.mzML + cat <<-END_VERSIONS > versions.yml "${task.process}": python: \$(python3 --version | cut -d ' ' -f2) diff --git a/modules/local/unzip/main.nf b/modules/local/unzip/main.nf index 3917a0ee..e116c122 100644 --- a/modules/local/unzip/main.nf +++ b/modules/local/unzip/main.nf @@ -34,4 +34,16 @@ process UNZIP { 7za: \$(echo \$(7za --help) | sed 's/.*p7zip Version //; s/(.*//') END_VERSIONS """ + + stub: + + prefix = task.ext.prefix ?: ( meta.id ? "${meta.id}" : archive.baseName) + """ + touch ${prefix}.d + + cat <<-END_VERSIONS > versions.yml + "${task.process}": + 7za: \$(echo \$(7za --help) | sed 's/.*p7zip Version //; s/(.*//') + END_VERSIONS + """ } From 9f24ec0eadcf069b7f6dd9e2d13c94dce19c13f2 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Fri, 31 May 2024 13:05:46 +0000 Subject: [PATCH 112/117] add stub to ms2rescore --- modules/local/ms2rescore.nf | 2 ++ 1 file changed, 2 insertions(+) diff --git a/modules/local/ms2rescore.nf b/modules/local/ms2rescore.nf index 904967eb..e7a8ec4b 100644 --- a/modules/local/ms2rescore.nf +++ b/modules/local/ms2rescore.nf @@ -46,6 +46,8 @@ process MS2RESCORE { """ touch ${prefix}.idXML + touch ${meta.id}_feature_names.tsv + touch ${meta.id}.html cat <<-END_VERSIONS > versions.yml "${task.process}": From fd360636c31d1957ed5acb82f6f9f253b8b0b5f8 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 15 Jun 2024 06:55:32 +0000 Subject: [PATCH 113/117] update openms modules --- modules.json | 12 ++-- .../openms/decoydatabase/environment.yml | 2 +- modules/nf-core/openms/decoydatabase/main.nf | 4 +- modules/nf-core/openms/decoydatabase/meta.yml | 2 +- .../decoydatabase/tests/main.nf.test.snap | 10 ++- .../nf-core/openms/idfilter/environment.yml | 7 ++ modules/nf-core/openms/idfilter/main.nf | 6 +- modules/nf-core/openms/idfilter/meta.yml | 8 +-- .../openms/idfilter/tests/main.nf.test | 57 ++++++++++++++++ .../openms/idfilter/tests/main.nf.test.snap | 68 +++++++++++++++++++ .../nf-core/openms/idfilter/tests/tags.yml | 2 + .../nf-core/openms/idmerger/environment.yml | 2 +- modules/nf-core/openms/idmerger/main.nf | 4 +- modules/nf-core/openms/idmerger/meta.yml | 4 +- .../openms/idmerger/tests/main.nf.test | 66 ++++++++++++++++++ .../openms/idmerger/tests/main.nf.test.snap | 47 +++++++++++++ .../nf-core/openms/idmerger/tests/tags.yml | 2 + modules/nf-core/openms/idripper/meta.yml | 2 +- .../nf-core/openms/idscoreswitcher/meta.yml | 2 +- .../openms/peakpickerhires/environment.yml | 9 +++ .../nf-core/openms/peakpickerhires/main.nf | 6 +- .../nf-core/openms/peakpickerhires/meta.yml | 4 +- .../openms/peakpickerhires/tests/main.nf.test | 59 ++++++++++++++++ .../peakpickerhires/tests/main.nf.test.snap | 47 +++++++++++++ .../peakpickerhires/tests/nextflow.config | 5 ++ .../openms/peakpickerhires/tests/tags.yml | 2 + 26 files changed, 407 insertions(+), 32 deletions(-) create mode 100644 modules/nf-core/openms/idfilter/environment.yml create mode 100644 modules/nf-core/openms/idfilter/tests/main.nf.test create mode 100644 modules/nf-core/openms/idfilter/tests/main.nf.test.snap create mode 100644 modules/nf-core/openms/idfilter/tests/tags.yml create mode 100644 modules/nf-core/openms/idmerger/tests/main.nf.test create mode 100644 modules/nf-core/openms/idmerger/tests/main.nf.test.snap create mode 100644 modules/nf-core/openms/idmerger/tests/tags.yml create mode 100644 modules/nf-core/openms/peakpickerhires/environment.yml create mode 100644 modules/nf-core/openms/peakpickerhires/tests/main.nf.test create mode 100644 modules/nf-core/openms/peakpickerhires/tests/main.nf.test.snap create mode 100644 modules/nf-core/openms/peakpickerhires/tests/nextflow.config create mode 100644 modules/nf-core/openms/peakpickerhires/tests/tags.yml diff --git a/modules.json b/modules.json index 86c6a978..3de27dda 100644 --- a/modules.json +++ b/modules.json @@ -17,32 +17,32 @@ }, "openms/decoydatabase": { "branch": "master", - "git_sha": "0f4f5205a67d3a90adc8e341cf2b19a16f5cb272", + "git_sha": "bbcad23c681ff85336aef1c41345bc313d921b5d", "installed_by": ["modules"] }, "openms/idfilter": { "branch": "master", - "git_sha": "f1a1aa1931d1774a0735e34669d3b455c31f6a0b", + "git_sha": "bbcad23c681ff85336aef1c41345bc313d921b5d", "installed_by": ["modules"] }, "openms/idmerger": { "branch": "master", - "git_sha": "3f5420aa22e00bd030a2556dfdffc9e164ec0ec5", + "git_sha": "bbcad23c681ff85336aef1c41345bc313d921b5d", "installed_by": ["modules"] }, "openms/idripper": { "branch": "master", - "git_sha": "82ae8a2a96e84fffb89b57f1ae8bf35ff4ae5f57", + "git_sha": "bbcad23c681ff85336aef1c41345bc313d921b5d", "installed_by": ["modules"] }, "openms/idscoreswitcher": { "branch": "master", - "git_sha": "733023d250311ee76c46d6863a4e056f9855eb5d", + "git_sha": "bbcad23c681ff85336aef1c41345bc313d921b5d", "installed_by": ["modules"] }, "openms/peakpickerhires": { "branch": "master", - "git_sha": "4e2cbac1db88f544711e488e552175368ca14588", + "git_sha": "bbcad23c681ff85336aef1c41345bc313d921b5d", "installed_by": ["modules"] }, "thermorawfileparser": { diff --git a/modules/nf-core/openms/decoydatabase/environment.yml b/modules/nf-core/openms/decoydatabase/environment.yml index 4184259d..b98b2d49 100644 --- a/modules/nf-core/openms/decoydatabase/environment.yml +++ b/modules/nf-core/openms/decoydatabase/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::openms=3.0.0 + - bioconda::openms=3.1.0 diff --git a/modules/nf-core/openms/decoydatabase/main.nf b/modules/nf-core/openms/decoydatabase/main.nf index 87632a04..cfac99c3 100644 --- a/modules/nf-core/openms/decoydatabase/main.nf +++ b/modules/nf-core/openms/decoydatabase/main.nf @@ -4,8 +4,8 @@ process OPENMS_DECOYDATABASE { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(fasta) diff --git a/modules/nf-core/openms/decoydatabase/meta.yml b/modules/nf-core/openms/decoydatabase/meta.yml index f00fe38f..c7bb9796 100644 --- a/modules/nf-core/openms/decoydatabase/meta.yml +++ b/modules/nf-core/openms/decoydatabase/meta.yml @@ -12,7 +12,7 @@ tools: homepage: "https://openms.de" documentation: "https://openms.readthedocs.io/en/latest/index.html" tool_dev_url: "https://github.com/OpenMS/OpenMS" - doi: "10.1038/nmeth.3959" + doi: "10.1038/s41592-024-02197-7" licence: ["BSD"] input: - meta: diff --git a/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap b/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap index c700e7fe..1206179a 100644 --- a/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap +++ b/modules/nf-core/openms/decoydatabase/tests/main.nf.test.snap @@ -11,7 +11,7 @@ ] ], "1": [ - "versions.yml:md5,b1b83426d54e63fbb114480936452c4a" + "versions.yml:md5,29955625bab2d7680a741faab680f3a6" ], "decoy_fasta": [ [ @@ -22,10 +22,14 @@ ] ], "versions": [ - "versions.yml:md5,b1b83426d54e63fbb114480936452c4a" + "versions.yml:md5,29955625bab2d7680a741faab680f3a6" ] } ], - "timestamp": "2023-12-06T13:28:58.275989775" + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-12T16:26:35.886966049" } } \ No newline at end of file diff --git a/modules/nf-core/openms/idfilter/environment.yml b/modules/nf-core/openms/idfilter/environment.yml new file mode 100644 index 00000000..57ca3163 --- /dev/null +++ b/modules/nf-core/openms/idfilter/environment.yml @@ -0,0 +1,7 @@ +name: "openms_idfilter" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::openms=3.1.0" diff --git a/modules/nf-core/openms/idfilter/main.nf b/modules/nf-core/openms/idfilter/main.nf index 7bf16569..6c8d5bbd 100644 --- a/modules/nf-core/openms/idfilter/main.nf +++ b/modules/nf-core/openms/idfilter/main.nf @@ -4,8 +4,8 @@ process OPENMS_IDFILTER { conda "bioconda::openms=3.1.0" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_2' : - 'biocontainers/openms:3.1.0--h8964181_2' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(id_file), path(filter_file) @@ -44,7 +44,7 @@ process OPENMS_IDFILTER { def suffix = task.ext.suffix ?: "${id_file.getExtension()}" // Optional filtering via filter_file def filter_citerion = task.ext.args2 ?: "-whitelist:peptides" - def filter = filter_file ? "${filter_citerion} ${filter}" : "" + def filter = filter_file ? "${filter_citerion} ${filter_file}" : "" """ touch ${prefix}.${suffix} diff --git a/modules/nf-core/openms/idfilter/meta.yml b/modules/nf-core/openms/idfilter/meta.yml index 2b160746..02667aa0 100644 --- a/modules/nf-core/openms/idfilter/meta.yml +++ b/modules/nf-core/openms/idfilter/meta.yml @@ -11,8 +11,8 @@ tools: homepage: "https://openms.de" documentation: "https://openms.readthedocs.io/en/latest/index.html" tool_dev_url: "https://github.com/OpenMS/OpenMS" - doi: "10.1038/nmeth.3959" - licence: "['BSD']" + doi: "10.1038/s41592-024-02197-7" + licence: ["BSD"] input: - meta: @@ -24,7 +24,7 @@ input: type: file description: Peptide-spectrum matches. pattern: "*.{idXML,consensusXML}" - - filter: + - filter_file: type: file description: Optional idXML file to filter on/out peptides or proteins patter: "*.{idXML,fasta}" @@ -39,7 +39,7 @@ output: type: file description: File containing software versions pattern: "versions.yml" - - id_file: + - filtered: type: file description: Filtered peptide-spectrum matches. pattern: "*.{idXML,consensusXML}" diff --git a/modules/nf-core/openms/idfilter/tests/main.nf.test b/modules/nf-core/openms/idfilter/tests/main.nf.test new file mode 100644 index 00000000..ec98829f --- /dev/null +++ b/modules/nf-core/openms/idfilter/tests/main.nf.test @@ -0,0 +1,57 @@ +nextflow_process { + + name "Test Process OPENMS_IDFILTER" + script "../main.nf" + process "OPENMS_IDFILTER" + + tag "modules" + tag "modules_nfcore" + tag "openms" + tag "openms/idfilter" + + test("proteomics - filter - idxml") { + + when { + process { + """ + input[0] = [ + [ id:'test'], // meta map + file(params.modules_testdata_base_path +'/proteomics/openms/HepG2_rep1_small.idXML', checkIfExists: true), + file(params.modules_testdata_base_path +'/proteomics/openms/HepG2_rep2_small.idXML', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } + + test("proteomics - filter - idxml - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test'], // meta map + file(params.modules_testdata_base_path +'/proteomics/openms/HepG2_rep1_small.idXML', checkIfExists: true), + file(params.modules_testdata_base_path +'/proteomics/openms/HepG2_rep2_small.idXML', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + } +} diff --git a/modules/nf-core/openms/idfilter/tests/main.nf.test.snap b/modules/nf-core/openms/idfilter/tests/main.nf.test.snap new file mode 100644 index 00000000..21d22115 --- /dev/null +++ b/modules/nf-core/openms/idfilter/tests/main.nf.test.snap @@ -0,0 +1,68 @@ +{ + "proteomics - filter - idxml - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,180b8b0b5aa3a0439c4695e8c2a20c7b" + ], + "filtered": [ + [ + { + "id": "test" + }, + "test.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,180b8b0b5aa3a0439c4695e8c2a20c7b" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T12:24:23.590979361" + }, + "proteomics - filter - idxml": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.idXML:md5,9efbb130c9a34807a4db1be64a7d395f" + ] + ], + "1": [ + "versions.yml:md5,180b8b0b5aa3a0439c4695e8c2a20c7b" + ], + "filtered": [ + [ + { + "id": "test" + }, + "test.idXML:md5,9efbb130c9a34807a4db1be64a7d395f" + ] + ], + "versions": [ + "versions.yml:md5,180b8b0b5aa3a0439c4695e8c2a20c7b" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-03-18T12:24:09.504917196" + } +} \ No newline at end of file diff --git a/modules/nf-core/openms/idfilter/tests/tags.yml b/modules/nf-core/openms/idfilter/tests/tags.yml new file mode 100644 index 00000000..eb19b903 --- /dev/null +++ b/modules/nf-core/openms/idfilter/tests/tags.yml @@ -0,0 +1,2 @@ +openms/idfilter: + - "modules/nf-core/openms/idfilter/**" diff --git a/modules/nf-core/openms/idmerger/environment.yml b/modules/nf-core/openms/idmerger/environment.yml index 68b85bd4..f2c8ade1 100644 --- a/modules/nf-core/openms/idmerger/environment.yml +++ b/modules/nf-core/openms/idmerger/environment.yml @@ -4,4 +4,4 @@ channels: - bioconda - defaults dependencies: - - bioconda::openms=3.0.0 + - bioconda::openms=3.1.0 diff --git a/modules/nf-core/openms/idmerger/main.nf b/modules/nf-core/openms/idmerger/main.nf index fc8d41b3..99ffdafa 100644 --- a/modules/nf-core/openms/idmerger/main.nf +++ b/modules/nf-core/openms/idmerger/main.nf @@ -4,8 +4,8 @@ process OPENMS_IDMERGER { conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(idxmls) diff --git a/modules/nf-core/openms/idmerger/meta.yml b/modules/nf-core/openms/idmerger/meta.yml index 32fa27bf..19df33fb 100644 --- a/modules/nf-core/openms/idmerger/meta.yml +++ b/modules/nf-core/openms/idmerger/meta.yml @@ -11,8 +11,8 @@ tools: homepage: "https://openms.de" documentation: "https://openms.readthedocs.io/en/latest/index.html" tool_dev_url: "https://github.com/OpenMS/OpenMS" - doi: "10.1038/nmeth.3959" - licence: "['BSD']" + doi: "10.1038/s41592-024-02197-7" + licence: ["BSD"] input: - meta: diff --git a/modules/nf-core/openms/idmerger/tests/main.nf.test b/modules/nf-core/openms/idmerger/tests/main.nf.test new file mode 100644 index 00000000..8945e091 --- /dev/null +++ b/modules/nf-core/openms/idmerger/tests/main.nf.test @@ -0,0 +1,66 @@ +nextflow_process { + + name "Test Process OPENMS_IDMERGER" + script "../main.nf" + process "OPENMS_IDMERGER" + + tag "modules" + tag "modules_nfcore" + tag "openms" + tag "openms/idmerger" + + test("proteomics - openms - idxml") { + + when { + process { + """ + input[0] = Channel.of([ + [ id:'test'], // meta map + [ file(params.modules_testdata_base_path + 'proteomics/openms/HepG2_rep1_small.idXML', checkIfExists: true), + file(params.modules_testdata_base_path + 'proteomics/openms/HepG2_rep2_small.idXML', checkIfExists: true)] + ]) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out.versions).match()}, + + // check single line substrings in output idxml file + { assert path(process.out.idxml.get(0).get(1)).readLines().any { it.contains("") }}, + { assert path(process.out.idxml.get(0).get(1)).readLines().any { it.contains("") }}, + { assert path(process.out.idxml.get(0).get(1)).readLines().any { it.contains("accession=\"sp|P48507|GSH0_HUMAN\"") }}, + { assert path(process.out.idxml.get(0).get(1)).readLines().any { it.contains("accession=\"DECOY_sp|Q96SQ7|ATOH8_HUMAN\"") }} + ) + } + + } + + test("proteomics - openms - idxml - stub") { + + options "-stub" + + when { + process { + """ + input[0] = Channel.of([ + [ id:'test'], // meta map + [ file(params.modules_testdata_base_path + 'proteomics/openms/HepG2_rep1_small.idXML', checkIfExists: true), + file(params.modules_testdata_base_path + 'proteomics/openms/HepG2_rep2_small.idXML', checkIfExists: true)] + ]) + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/openms/idmerger/tests/main.nf.test.snap b/modules/nf-core/openms/idmerger/tests/main.nf.test.snap new file mode 100644 index 00000000..6603da98 --- /dev/null +++ b/modules/nf-core/openms/idmerger/tests/main.nf.test.snap @@ -0,0 +1,47 @@ +{ + "proteomics - openms - idxml": { + "content": [ + [ + "versions.yml:md5,09d83e713284f55e18cebcc20eda07b9" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-12T17:33:25.047982404" + }, + "proteomics - openms - idxml - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test" + }, + "test.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,09d83e713284f55e18cebcc20eda07b9" + ], + "idxml": [ + [ + { + "id": "test" + }, + "test.idXML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,09d83e713284f55e18cebcc20eda07b9" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-12T17:33:34.498327729" + } +} \ No newline at end of file diff --git a/modules/nf-core/openms/idmerger/tests/tags.yml b/modules/nf-core/openms/idmerger/tests/tags.yml new file mode 100644 index 00000000..d79126e9 --- /dev/null +++ b/modules/nf-core/openms/idmerger/tests/tags.yml @@ -0,0 +1,2 @@ +openms/idmerger: + - "modules/nf-core/openms/idmerger/**" diff --git a/modules/nf-core/openms/idripper/meta.yml b/modules/nf-core/openms/idripper/meta.yml index 0f6a3e98..8170e796 100644 --- a/modules/nf-core/openms/idripper/meta.yml +++ b/modules/nf-core/openms/idripper/meta.yml @@ -11,7 +11,7 @@ tools: homepage: "https://openms.de" documentation: "https://openms.readthedocs.io/en/latest/index.html" tool_dev_url: "https://github.com/OpenMS/OpenMS" - doi: "10.1038/nmeth.3959" + doi: "10.1038/s41592-024-02197-7" licence: ["BSD"] input: diff --git a/modules/nf-core/openms/idscoreswitcher/meta.yml b/modules/nf-core/openms/idscoreswitcher/meta.yml index 6e1a6e19..d37fcd8b 100644 --- a/modules/nf-core/openms/idscoreswitcher/meta.yml +++ b/modules/nf-core/openms/idscoreswitcher/meta.yml @@ -12,7 +12,7 @@ tools: homepage: "https://openms.de" documentation: "https://openms.readthedocs.io/en/latest/index.html" tool_dev_url: "https://github.com/OpenMS/OpenMS" - doi: "10.1038/nmeth.3959" + doi: "10.1038/s41592-024-02197-7" licence: ["BSD"] input: diff --git a/modules/nf-core/openms/peakpickerhires/environment.yml b/modules/nf-core/openms/peakpickerhires/environment.yml new file mode 100644 index 00000000..362acf0c --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/environment.yml @@ -0,0 +1,9 @@ +--- +# yaml-language-server: $schema=https://raw.githubusercontent.com/nf-core/modules/master/modules/environment-schema.json +name: "openms_peakpickerhires" +channels: + - conda-forge + - bioconda + - defaults +dependencies: + - "bioconda::openms=3.1.0" diff --git a/modules/nf-core/openms/peakpickerhires/main.nf b/modules/nf-core/openms/peakpickerhires/main.nf index 420c64c5..f4f621ae 100644 --- a/modules/nf-core/openms/peakpickerhires/main.nf +++ b/modules/nf-core/openms/peakpickerhires/main.nf @@ -2,10 +2,10 @@ process OPENMS_PEAKPICKERHIRES { tag "$meta.id" label 'process_low' - conda "bioconda::openms=3.0.0" + conda "${moduleDir}/environment.yml" container "${ workflow.containerEngine == 'singularity' && !task.ext.singularity_pull_docker_container ? - 'https://depot.galaxyproject.org/singularity/openms:3.0.0--h8964181_1' : - 'biocontainers/openms:3.0.0--h8964181_1' }" + 'https://depot.galaxyproject.org/singularity/openms:3.1.0--h8964181_3' : + 'biocontainers/openms:3.1.0--h8964181_3' }" input: tuple val(meta), path(mzml) diff --git a/modules/nf-core/openms/peakpickerhires/meta.yml b/modules/nf-core/openms/peakpickerhires/meta.yml index 28765e09..479d8192 100644 --- a/modules/nf-core/openms/peakpickerhires/meta.yml +++ b/modules/nf-core/openms/peakpickerhires/meta.yml @@ -11,8 +11,8 @@ tools: homepage: "https://openms.de" documentation: "https://openms.readthedocs.io/en/latest/index.html" tool_dev_url: "https://github.com/OpenMS/OpenMS" - doi: "10.1038/nmeth.3959" - licence: "['BSD']" + doi: "10.1038/s41592-024-02197-7" + licence: ["BSD"] input: - meta: diff --git a/modules/nf-core/openms/peakpickerhires/tests/main.nf.test b/modules/nf-core/openms/peakpickerhires/tests/main.nf.test new file mode 100644 index 00000000..df2071c4 --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/tests/main.nf.test @@ -0,0 +1,59 @@ +nextflow_process { + + name "Test Process OPENMS_PEAKPICKERHIRES" + script "../main.nf" + process "OPENMS_PEAKPICKERHIRES" + config "./nextflow.config" + tag "modules" + tag "modules_nfcore" + tag "openms" + tag "openms/peakpickerhires" + + test("proteomics - mzML") { + + when { + process { + """ + input[0] = [ + [ id:'test'], // meta map + file(params.modules_testdata_base_path + 'proteomics/msspectra/peakpicker_tutorial_1.mzML', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert path(process.out.mzml.get(0).get(1)).readLines().contains('\t\t\t') }, + { assert snapshot(process.out.versions).match() } + ) + } + + } + + test("proteomics - mzML - stub") { + + options "-stub" + + when { + process { + """ + input[0] = [ + [ id:'test_stub'], // meta map + file(params.modules_testdata_base_path + 'proteomics/msspectra/peakpicker_tutorial_1.mzML', checkIfExists: true) + ] + """ + } + } + + then { + assertAll( + { assert process.success }, + { assert snapshot(process.out).match() } + ) + } + + } + +} diff --git a/modules/nf-core/openms/peakpickerhires/tests/main.nf.test.snap b/modules/nf-core/openms/peakpickerhires/tests/main.nf.test.snap new file mode 100644 index 00000000..0f056d2c --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/tests/main.nf.test.snap @@ -0,0 +1,47 @@ +{ + "proteomics - mzML": { + "content": [ + [ + "versions.yml:md5,b4ddcc39c47d566b91e172fcf25e8b80" + ] + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-12T17:29:48.256324624" + }, + "proteomics - mzML - stub": { + "content": [ + { + "0": [ + [ + { + "id": "test_stub" + }, + "test_stub.mzML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "1": [ + "versions.yml:md5,b4ddcc39c47d566b91e172fcf25e8b80" + ], + "mzml": [ + [ + { + "id": "test_stub" + }, + "test_stub.mzML:md5,d41d8cd98f00b204e9800998ecf8427e" + ] + ], + "versions": [ + "versions.yml:md5,b4ddcc39c47d566b91e172fcf25e8b80" + ] + } + ], + "meta": { + "nf-test": "0.8.4", + "nextflow": "23.10.1" + }, + "timestamp": "2024-05-12T17:29:57.976530253" + } +} \ No newline at end of file diff --git a/modules/nf-core/openms/peakpickerhires/tests/nextflow.config b/modules/nf-core/openms/peakpickerhires/tests/nextflow.config new file mode 100644 index 00000000..4fb73579 --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/tests/nextflow.config @@ -0,0 +1,5 @@ +process { + withName: PEAKPICKERHIRES { + ext.args = '-algorithm:ms_levels 2' + } +} diff --git a/modules/nf-core/openms/peakpickerhires/tests/tags.yml b/modules/nf-core/openms/peakpickerhires/tests/tags.yml new file mode 100644 index 00000000..a2a584aa --- /dev/null +++ b/modules/nf-core/openms/peakpickerhires/tests/tags.yml @@ -0,0 +1,2 @@ +openms/peakpickerhires: + - "modules/nf-core/openms/peakpickerhires/**" From a5780a2077a2df81bed189582a59f2c72c25dbc9 Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 15 Jun 2024 07:06:09 +0000 Subject: [PATCH 114/117] incorporate suggestions --- .github/CONTRIBUTING.md | 2 +- CHANGELOG.md | 2 +- README.md | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/.github/CONTRIBUTING.md b/.github/CONTRIBUTING.md index 74d26ffa..98d0c597 100644 --- a/.github/CONTRIBUTING.md +++ b/.github/CONTRIBUTING.md @@ -29,7 +29,7 @@ If you're not used to this workflow with git, you can start with some [docs from You have the option to test your changes locally by running the pipeline. For receiving warnings about process selectors and other `debug` information, it is recommended to use the debug profile. Execute all the tests with the following command: ```bash -nf-test test --profile debug,test,docker --verbose +nextflow run . -profile debug,test,docker --outdir **MHCquant: Automated and Reproducible Data Analysis for Immunopeptidomics** > From 2b8af24c92c65534041c47bc10d201e0c200383f Mon Sep 17 00:00:00 2001 From: jonasscheid Date: Sat, 15 Jun 2024 07:22:11 +0000 Subject: [PATCH 115/117] update doc --- assets/multiqc_config.yml | 4 ++-- docs/output.md | 2 +- docs/usage.md | 4 ++-- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/assets/multiqc_config.yml b/assets/multiqc_config.yml index 5d8e4954..619d853b 100644 --- a/assets/multiqc_config.yml +++ b/assets/multiqc_config.yml @@ -3,9 +3,9 @@ custom_logo_url: https://github.com/nf-core/mhcquant custom_logo_title: "nf-core/mhcquant" report_comment: > - This report has been generated by the nf-core/mhcquant + This report has been generated by the nf-core/mhcquant analysis pipeline. For information about how to interpret these results, please see the - documentation. + documentation. report_section_order: "nf-core-mhcquant-methods-description": order: -1000 diff --git a/docs/output.md b/docs/output.md index f39d180f..58d69c37 100644 --- a/docs/output.md +++ b/docs/output.md @@ -26,7 +26,7 @@ By default (only identification) the `best_search_engine_score[1]` holds the per The TSV output file is an alternative output of [OpenMS](https://www.openms.de/) comprising similar information to the mzTab output. The TSV output of identification runs is a simple tab-delimited file holding information about FDR-filtered peptides and currently all values produced by `MS²Rescore`. The TSV file in quantification mode (by using `--quantify`) is more complex and described in more detail below

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    TOOL1tool10.11.9
    TOOL2tool21.9
    WorkflowNextflow
    File typeConventional base calls
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    File typeConventional base calls
    File typeConventional base calls
    File typeConventional base calls
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    File typeConventional base calls

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Please remove the comma from the end of the profile string.\nHint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." + } + if (args[0]) { + log.warn "nf-core pipelines do not accept positional arguments. The positional argument `${args[0]}` has been detected.\n Hint: A common mistake is to provide multiple values to `-profile` separated by spaces. Please use commas to separate profiles instead,e.g., `-profile docker,test`." + } + } } diff --git a/lib/nfcore_external_java_deps.jar b/lib/nfcore_external_java_deps.jar deleted file mode 100644 index 805c8bb5e4fd43a12a5891eea5a68788309629b0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 2291171 zcma%i1CS<7mu}m(-Ea4_?dhK8v~AnAZQHhO+qP}n-E-&Lf8*Yb{bM(7MpZ;s){{|L znGpxiIY(9k6buar3JMCSNkdW|=)W{*ATS^)VMTsgF=-L{?{Od?P#{?eNT`1hApZ%I z{U0Zz{YCuW$x{5%Vj{u{igZ#U4^op8k`lCZbMO+hRMV3)4e|_&%)3YSbmCGpVp4NX zni_mKLGakt&P12{r^KCD0GPa9sIuy`fu+agt?8O-hY9i{WloGe}y@kSsDEY_Fud9 z-?2ab4J)MQXe4E3Xl-U<>PRMQZ)0m@@90KnV5#Te5Tz`pvZ0Lj4F<9%Flh(`Qb;Tn zMV!iFmH{S^fF*j#MCKRUd`7m>9||*;WE32I_6pg4-Q1C#ke$$aVmP-TtfJ+j+N9;Q z>bxN=bCVQkg$Jzty71(+~A9}ZfANuYIVnTdW!??Sj)Ti-Qpk8XgPDab8pk2QD&dwUl=iFhd1c$C2uMVagr zWc@z9s$#g__{3?VGb#)^fSNp^lZh zU>MI!D?+L)nyth{@@L0+B&_M8iR08L)G6#PZQLFmvz-9DlZkwRWigRIyI4xYr7>tRJ-N6MlBB`nJQ!!8D)mI2lB3PP;dC{<{Td>^ 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