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{ - ch_fasta_file = input_fasta - ch_vcf_from_sheet = Channel.empty() - } - + // TODO: Temporary disabled because of outdated vcf parsing + //if (params.include_proteins_from_vcf) { + // // Include the proteins from the vcf file to the fasta file + // INCLUDE_PROTEINS(fasta_file) + //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