From b4071d77aa10a547a845cdffce8fcc63c1b37d00 Mon Sep 17 00:00:00 2001 From: Matthias Bernt Date: Sat, 6 Feb 2021 15:11:54 +0100 Subject: [PATCH] OpenMS place each in/output synlink in unique dir before each symlink was placed in a dir named by the name of the corresponding parameter. this still allows for conflicts if several data sets have the sem identifier. solution: place symlinks in directory parameter_name/galaxy-dataset-id usecase: ConsensusID takes the result of different search engines for the same sample. then the identifiers of the inputs are all the sample name which leads to a conflict. --- tools/openms/404-urls.patch | 2 +- tools/openms/AccurateMassSearch.xml | 11 +++++--- tools/openms/AssayGeneratorMetabo.xml | 13 +++++---- tools/openms/BaselineFilter.xml | 1 + tools/openms/CVInspector.xml | 6 +++-- tools/openms/ClusterMassTraces.xml | 1 + tools/openms/ClusterMassTracesByPrecursor.xml | 1 + tools/openms/CometAdapter.xml | 1 + tools/openms/CompNovo.xml | 1 + tools/openms/CompNovoCID.xml | 1 + tools/openms/ConsensusID.xml | 6 +++-- tools/openms/ConsensusMapNormalizer.xml | 1 + tools/openms/CruxAdapter.xml | 1 + tools/openms/DTAExtractor.xml | 1 + tools/openms/DatabaseFilter.xml | 1 + tools/openms/DatabaseSuitability.xml | 1 + tools/openms/DeMeanderize.xml | 1 + tools/openms/Decharger.xml | 1 + tools/openms/DecoyDatabase.xml | 6 +++-- tools/openms/Digestor.xml | 1 + tools/openms/DigestorMotif.xml | 1 + tools/openms/EICExtractor.xml | 11 +++++--- tools/openms/ERPairFinder.xml | 1 + tools/openms/Epifany.xml | 6 +++-- tools/openms/ExternalCalibration.xml | 1 + tools/openms/FFEval.xml | 1 + tools/openms/FalseDiscoveryRate.xml | 1 + tools/openms/FeatureFinderCentroided.xml | 1 + tools/openms/FeatureFinderIdentification.xml | 1 + tools/openms/FeatureFinderIsotopeWavelet.xml | 1 + tools/openms/FeatureFinderMRM.xml | 1 + tools/openms/FeatureFinderMetabo.xml | 1 + tools/openms/FeatureFinderMetaboIdent.xml | 1 + tools/openms/FeatureFinderMultiplex.xml | 1 + tools/openms/FeatureFinderSuperHirn.xml | 1 + tools/openms/FeatureLinkerLabeled.xml | 1 + tools/openms/FeatureLinkerUnlabeled.xml | 6 +++-- tools/openms/FeatureLinkerUnlabeledKD.xml | 6 +++-- tools/openms/FeatureLinkerUnlabeledQT.xml | 6 +++-- tools/openms/FidoAdapter.xml | 1 + tools/openms/FileConverter.xml | 1 + tools/openms/FileFilter.xml | 1 + tools/openms/FileInfo.xml | 1 + tools/openms/FileMerger.xml | 13 +++++---- tools/openms/FuzzyDiff.xml | 1 + tools/openms/GNPSExport.xml | 6 +++-- .../openms/HighResPrecursorMassCorrector.xml | 1 + tools/openms/IDConflictResolver.xml | 1 + tools/openms/IDExtractor.xml | 1 + tools/openms/IDFileConverter.xml | 1 + tools/openms/IDFilter.xml | 1 + tools/openms/IDMapper.xml | 1 + tools/openms/IDMassAccuracy.xml | 11 +++++--- tools/openms/IDMerger.xml | 6 +++-- tools/openms/IDPosteriorErrorProbability.xml | 1 + tools/openms/IDRTCalibration.xml | 1 + tools/openms/IDRipper.xml | 3 ++- tools/openms/IDScoreSwitcher.xml | 1 + tools/openms/IDSplitter.xml | 1 + tools/openms/InternalCalibration.xml | 1 + tools/openms/IsobaricAnalyzer.xml | 1 + tools/openms/LabeledEval.xml | 1 + tools/openms/LuciphorAdapter.xml | 3 ++- tools/openms/MRMMapper.xml | 1 + tools/openms/MRMPairFinder.xml | 1 + tools/openms/MRMTransitionGroupPicker.xml | 1 + tools/openms/MSFraggerAdapter.xml | 3 ++- tools/openms/MSGFPlusAdapter.xml | 3 ++- tools/openms/MSSimulator.xml | 6 +++-- tools/openms/MSstatsConverter.xml | 6 +++-- tools/openms/MaRaClusterAdapter.xml | 11 +++++--- tools/openms/MapAlignerIdentification.xml | 18 ++++++++----- tools/openms/MapAlignerPoseClustering.xml | 18 ++++++++----- tools/openms/MapAlignerSpectrum.xml | 20 ++++++++------ tools/openms/MapAlignerTreeGuided.xml | 20 ++++++++------ tools/openms/MapNormalizer.xml | 1 + tools/openms/MapRTTransformer.xml | 1 + tools/openms/MapStatistics.xml | 1 + tools/openms/MascotAdapter.xml | 1 + tools/openms/MascotAdapterOnline.xml | 1 + tools/openms/MassCalculator.xml | 1 + tools/openms/MassTraceExtractor.xml | 1 + tools/openms/MetaProSIP.xml | 1 + tools/openms/MetaboliteAdductDecharger.xml | 1 + tools/openms/MetaboliteSpectralMatcher.xml | 1 + tools/openms/MultiplexResolver.xml | 1 + tools/openms/MyriMatchAdapter.xml | 1 + tools/openms/MzMLSplitter.xml | 3 ++- tools/openms/MzTabExporter.xml | 1 + tools/openms/NoiseFilterGaussian.xml | 1 + tools/openms/NoiseFilterSGolay.xml | 1 + tools/openms/NovorAdapter.xml | 3 ++- tools/openms/NucleicAcidSearchEngine.xml | 1 + tools/openms/OMSSAAdapter.patch | 2 +- tools/openms/OMSSAAdapter.xml | 1 + tools/openms/OpenPepXL.xml | 1 + tools/openms/OpenPepXLLF.xml | 1 + tools/openms/OpenSwathAnalyzer.xml | 6 +++-- tools/openms/OpenSwathAssayGenerator.xml | 1 + .../openms/OpenSwathChromatogramExtractor.xml | 6 +++-- tools/openms/OpenSwathConfidenceScoring.xml | 1 + tools/openms/OpenSwathDIAPreScoring.xml | 13 +++++---- tools/openms/OpenSwathDecoyGenerator.xml | 1 + tools/openms/OpenSwathFeatureXMLToTSV.xml | 6 +++-- tools/openms/OpenSwathFileSplitter.xml | 3 ++- tools/openms/OpenSwathMzMLFileCacher.xml | 1 + tools/openms/OpenSwathRTNormalizer.xml | 6 +++-- tools/openms/OpenSwathRewriteToFeatureXML.xml | 1 + tools/openms/OpenSwathWorkflow.xml | 1 + tools/openms/PSMFeatureExtractor.patch | 27 ++++++++++--------- tools/openms/PSMFeatureExtractor.xml | 20 +++++++------- tools/openms/PTModel.xml | 1 + tools/openms/PeakPickerHiRes.xml | 1 + tools/openms/PeakPickerIterative.xml | 1 + tools/openms/PeakPickerWavelet.xml | 1 + tools/openms/PepNovoAdapter.patch | 4 +-- tools/openms/PepNovoAdapter.xml | 1 + tools/openms/PeptideIndexer.xml | 1 + tools/openms/PercolatorAdapter.xml | 11 +++++--- tools/openms/PhosphoScoring.xml | 1 + tools/openms/PrecursorIonSelector.xml | 1 + tools/openms/PrecursorMassCorrector.xml | 1 + tools/openms/ProteinInference.xml | 6 +++-- tools/openms/ProteinQuantifier.xml | 1 + tools/openms/ProteinResolver.xml | 6 +++-- tools/openms/QCCalculator.xml | 1 + tools/openms/QCEmbedder.xml | 1 + tools/openms/QCExporter.xml | 1 + tools/openms/QCExtractor.xml | 1 + tools/openms/QCImporter.xml | 1 + tools/openms/QCMerger.xml | 6 +++-- tools/openms/QCShrinker.xml | 1 + tools/openms/QualityControl.xml | 23 +++++++++------- tools/openms/RNADigestor.xml | 1 + tools/openms/RNAMassCalculator.xml | 1 + tools/openms/RNPxlSearch.xml | 1 + tools/openms/RNPxlXICFilter.xml | 1 + tools/openms/RTEvaluation.xml | 1 + tools/openms/RTModel.xml | 1 + tools/openms/SeedListGenerator.xml | 1 + tools/openms/SemanticValidator.xml | 6 +++-- tools/openms/SequenceCoverageCalculator.xml | 1 + tools/openms/SimpleSearchEngine.xml | 1 + tools/openms/SiriusAdapter.xml | 3 ++- tools/openms/SpecLibCreator.xml | 1 + tools/openms/SpecLibSearcher.xml | 13 +++++---- tools/openms/SpectraFilterBernNorm.xml | 1 + tools/openms/SpectraFilterMarkerMower.xml | 1 + tools/openms/SpectraFilterNLargest.xml | 1 + tools/openms/SpectraFilterNormalizer.xml | 1 + tools/openms/SpectraFilterParentPeakMower.xml | 1 + tools/openms/SpectraFilterScaler.xml | 1 + tools/openms/SpectraFilterSqrtMower.xml | 1 + tools/openms/SpectraFilterThresholdMower.xml | 1 + tools/openms/SpectraFilterWindowMower.xml | 1 + tools/openms/SpectraMerger.xml | 1 + tools/openms/SpectraSTSearchAdapter.xml | 13 +++++---- tools/openms/StaticModification.xml | 1 + ...SvmTheoreticalSpectrumGeneratorTrainer.xml | 1 + tools/openms/TICCalculator.xml | 1 + tools/openms/TOFCalibration.xml | 1 + tools/openms/TargetedFileConverter.xml | 1 + tools/openms/TextExporter.xml | 1 + tools/openms/TransformationEvaluation.xml | 1 + tools/openms/XFDR.xml | 1 + tools/openms/XMLValidator.xml | 1 + tools/openms/XTandemAdapter.xml | 1 + tools/openms/macros_autotest.xml | 2 +- tools/openms/macros_test.xml | 9 +++---- tools/openms/readme.md | 11 +++++--- 170 files changed, 389 insertions(+), 165 deletions(-) diff --git a/tools/openms/404-urls.patch b/tools/openms/404-urls.patch index f16870c07..169217b02 100644 --- a/tools/openms/404-urls.patch +++ b/tools/openms/404-urls.patch @@ -1,7 +1,7 @@ diff -ruN FeatureFinderSuperHirn.xml FeatureFinderSuperHirn.xml --- FeatureFinderSuperHirn.xml 2020-10-02 12:06:56.398572301 +0200 +++ FeatureFinderSuperHirn.xml 2020-10-02 12:07:31.511153834 +0200 -@@ -105,6 +105,6 @@ +@@ -106,6 +106,6 @@ - + Assay library generation from DDA data (Metabolomics) AssayGeneratorMetabo @@ -14,12 +14,15 @@ - + OPTIONAL_OUTPUTS is not None and "trafo_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/FuzzyDiff.xml b/tools/openms/FuzzyDiff.xml index da1355bef..45a68d1fb 100644 --- a/tools/openms/FuzzyDiff.xml +++ b/tools/openms/FuzzyDiff.xml @@ -14,6 +14,7 @@ - + OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/IDScoreSwitcher.xml b/tools/openms/IDScoreSwitcher.xml index cc22867c5..b1d41a113 100644 --- a/tools/openms/IDScoreSwitcher.xml +++ b/tools/openms/IDScoreSwitcher.xml @@ -14,6 +14,7 @@ - + Modification site localisation using LuciPHOr2. LuciphorAdapter @@ -14,6 +14,7 @@ - + Peptide Identification with MSFragger MSFraggerAdapter @@ -14,6 +14,7 @@ - + MS/MS database search using MS-GF+. MSGFPlusAdapter @@ -14,6 +14,7 @@ - + OPTIONAL_OUTPUTS is not None and "out_FLAG" in OPTIONAL_OUTPUTS - + OPTIONAL_OUTPUTS is not None and "trafo_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/MapAlignerPoseClustering.xml b/tools/openms/MapAlignerPoseClustering.xml index a13850d82..b2b4291a1 100644 --- a/tools/openms/MapAlignerPoseClustering.xml +++ b/tools/openms/MapAlignerPoseClustering.xml @@ -14,15 +14,19 @@ - + OPTIONAL_OUTPUTS is not None and "out_FLAG" in OPTIONAL_OUTPUTS - + OPTIONAL_OUTPUTS is not None and "trafo_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/MapAlignerSpectrum.xml b/tools/openms/MapAlignerSpectrum.xml index 25c891f0e..d2788774f 100644 --- a/tools/openms/MapAlignerSpectrum.xml +++ b/tools/openms/MapAlignerSpectrum.xml @@ -14,15 +14,19 @@ - + OPTIONAL_OUTPUTS is not None and "out_FLAG" in OPTIONAL_OUTPUTS - + OPTIONAL_OUTPUTS is not None and "trafo_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/MapAlignerTreeGuided.xml b/tools/openms/MapAlignerTreeGuided.xml index 4ba63cca4..1066538f7 100644 --- a/tools/openms/MapAlignerTreeGuided.xml +++ b/tools/openms/MapAlignerTreeGuided.xml @@ -14,15 +14,19 @@ - + OPTIONAL_OUTPUTS is not None and "out_FLAG" in OPTIONAL_OUTPUTS - + OPTIONAL_OUTPUTS is not None and "trafo_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/MapNormalizer.xml b/tools/openms/MapNormalizer.xml index b369e20bd..ccd9a05eb 100644 --- a/tools/openms/MapNormalizer.xml +++ b/tools/openms/MapNormalizer.xml @@ -14,6 +14,7 @@ - + OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/MzTabExporter.xml b/tools/openms/MzTabExporter.xml index 50c3b6e3c..5a35e4101 100644 --- a/tools/openms/MzTabExporter.xml +++ b/tools/openms/MzTabExporter.xml @@ -14,6 +14,7 @@ - + Template for Tool creation NovorAdapter @@ -14,6 +14,7 @@ @@ -60,7 +63,7 @@ ${' '.join(["&& mv -n 'swath_files/%(id)s.%(gext)s' 'output_files/%(id)s'"%{"id" - + OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/OpenSwathDecoyGenerator.xml b/tools/openms/OpenSwathDecoyGenerator.xml index fdf4144d3..14330328f 100644 --- a/tools/openms/OpenSwathDecoyGenerator.xml +++ b/tools/openms/OpenSwathDecoyGenerator.xml @@ -14,6 +14,7 @@ - + OPTIONAL_OUTPUTS is not None and "out_qc_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/OpenSwathMzMLFileCacher.xml b/tools/openms/OpenSwathMzMLFileCacher.xml index 868e18bfd..d31e1fd19 100644 --- a/tools/openms/OpenSwathMzMLFileCacher.xml +++ b/tools/openms/OpenSwathMzMLFileCacher.xml @@ -14,6 +14,7 @@ - -+ ++ + diff --git a/tools/openms/PSMFeatureExtractor.xml b/tools/openms/PSMFeatureExtractor.xml index 7d0cad983..58f7c80af 100644 --- a/tools/openms/PSMFeatureExtractor.xml +++ b/tools/openms/PSMFeatureExtractor.xml @@ -1,7 +1,7 @@ - + Computes extra features for each input PSM. PSMFeatureExtractor @@ -14,13 +14,15 @@ - + diff --git a/tools/openms/PTModel.xml b/tools/openms/PTModel.xml index 20cbbc2b6..69b478ea7 100644 --- a/tools/openms/PTModel.xml +++ b/tools/openms/PTModel.xml @@ -14,6 +14,7 @@ @@ -16,7 +16,7 @@ -@@ -51,8 +56,14 @@ +@@ -52,8 +57,14 @@ diff --git a/tools/openms/PepNovoAdapter.xml b/tools/openms/PepNovoAdapter.xml index 8199d541b..07af2a758 100644 --- a/tools/openms/PepNovoAdapter.xml +++ b/tools/openms/PepNovoAdapter.xml @@ -14,6 +14,7 @@ OPTIONAL_OUTPUTS is not None and "out_cm_FLAG" in OPTIONAL_OUTPUTS - + OPTIONAL_OUTPUTS is not None and "out_feat_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/RNADigestor.xml b/tools/openms/RNADigestor.xml index 41a52bed6..4a9c0bafb 100644 --- a/tools/openms/RNADigestor.xml +++ b/tools/openms/RNADigestor.xml @@ -14,6 +14,7 @@ - + Tool for metabolite identification using single and tandem mass spectrometry SiriusAdapter @@ -14,6 +14,7 @@ @@ -5960,7 +5963,7 @@ ${' '.join(["&& mv -n 'in/%(id)s.%(gext)s' 'out/%(id)s'"%{"id": re.sub('[^\w\-_] - + OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/SpectraFilterBernNorm.xml b/tools/openms/SpectraFilterBernNorm.xml index 1eadbc58b..1373f4ba1 100644 --- a/tools/openms/SpectraFilterBernNorm.xml +++ b/tools/openms/SpectraFilterBernNorm.xml @@ -14,6 +14,7 @@ @@ -105,7 +108,7 @@ ${' '.join(["&& mv -n 'output_files/%(id)s.%(omsext)s' 'output_files/%(id)s.%(ge - + OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS diff --git a/tools/openms/StaticModification.xml b/tools/openms/StaticModification.xml index b62fce3a6..0ba81564b 100644 --- a/tools/openms/StaticModification.xml +++ b/tools/openms/StaticModification.xml @@ -14,6 +14,7 @@ - + diff --git a/tools/openms/macros_test.xml b/tools/openms/macros_test.xml index 96c7ffabf..806b151d8 100644 --- a/tools/openms/macros_test.xml +++ b/tools/openms/macros_test.xml @@ -266,17 +266,16 @@ - + - - - + + @@ -357,7 +356,7 @@ - + diff --git a/tools/openms/readme.md b/tools/openms/readme.md index 0390481ee..012242379 100644 --- a/tools/openms/readme.md +++ b/tools/openms/readme.md @@ -74,10 +74,15 @@ The tools work by: Preprocessing: -- For each input / output data set parameter a directory is crated (named by - the parameter) - For input data set parameters the links to the actual location of the data - sets are created + sets are created, the link names are `element_identifier`.`EXT`, where `EXT` + is an extension that is known by OpenMS +- In order to avoid name collisions for the created links each is placed in a + unique directory: `PARAM_NAME/DATASET_ID`, where `PARAM_NAME` is the name + of the parameter and `DATASET_ID` is the id of the Galaxy dataset +- the same happens for output parameters that are in 1:1 correspondence with + an input parameter + Main: