| Previous changeset 5:3787addbb8e1 (2020-09-24) Next changeset 7:db2f53435366 (2020-11-06) |
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Commit message:
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 55a2aeba8bfd8a6910630721de9857dcdfe05d3c" |
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modified:
404-urls.patch PSMFeatureExtractor.xml filetypes.txt generate-foo.sh generate.sh hardcoded_params.json macros.xml macros_autotest.xml macros_test.xml prepare_test_data_manual.sh test-data.sh tools_blacklist.txt |
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removed:
prepare_test_data.sh |
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| diff -r 3787addbb8e1 -r 151e4b119c70 404-urls.patch --- a/404-urls.patch Thu Sep 24 09:53:49 2020 +0000 +++ b/404-urls.patch Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| @@ -1,65 +1,11 @@ -diff -ruN ClusterMassTracesByPrecursor.xml ClusterMassTracesByPrecursor.xml ---- ClusterMassTracesByPrecursor.xml 2020-09-21 17:02:36.060104555 +0200 -+++ ClusterMassTracesByPrecursor.xml 2020-09-21 17:00:02.864815223 +0200 -@@ -75,8 +75,6 @@ - <expand macro="manutest_ClusterMassTracesByPrecursor"/> - </tests> - <help><![CDATA[Correlate precursor masstraces with fragment ion masstraces in SWATH maps based on their elution profile. -- -- --For more information, visit http://www.openms.de/documentation/UTILS_ClusterMassTracesByPrecursor.html]]></help> -+]]></help> - <expand macro="references"/> - </tool> -diff -ruN ClusterMassTraces.xml ClusterMassTraces.xml ---- ClusterMassTraces.xml 2020-09-21 17:02:36.060104555 +0200 -+++ ClusterMassTraces.xml 2020-09-21 17:00:22.192722036 +0200 -@@ -69,8 +69,6 @@ - <expand macro="manutest_ClusterMassTraces"/> - </tests> - <help><![CDATA[Creates pseudo spectra. -- -- --For more information, visit http://www.openms.de/documentation/UTILS_ClusterMassTraces.html]]></help> -+]]></help> +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 @@ + <help><![CDATA[Finds mass spectrometric features in mass spectra. + + +-For more information, visit http://www.openms.de/doxygen/release/2.6.0/html/TOPP_FeatureFinderSuperHirn.html]]></help> ++For more information, visit https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.6.0/html/UTILS_FeatureFinderSuperHirn.html]]></help> <expand macro="references"/> </tool> -diff -ruN FeatureFinderSuperHirn.xml FeatureFinderSuperHirn.xml ---- FeatureFinderSuperHirn.xml 2020-09-21 17:02:36.060104555 +0200 -+++ FeatureFinderSuperHirn.xml 2020-09-21 17:00:42.372625907 +0200 -@@ -103,8 +103,6 @@ - <expand macro="manutest_FeatureFinderSuperHirn"/> - </tests> - <help><![CDATA[Finds mass spectrometric features in mass spectra. -- -- --For more information, visit http://www.openms.de/documentation/TOPP_FeatureFinderSuperHirn.html]]></help> -+]]></help> - <expand macro="references"/> - </tool> -diff -ruN MSFraggerAdapter.xml MSFraggerAdapter.xml ---- MSFraggerAdapter.xml 2020-09-21 17:02:36.060104555 +0200 -+++ MSFraggerAdapter.xml 2020-09-21 17:01:04.892519985 +0200 -@@ -250,8 +250,6 @@ - <expand macro="manutest_MSFraggerAdapter"/> - </tests> - <help><![CDATA[Peptide Identification with MSFragger -- -- --For more information, visit http://www.openms.de/documentation/UTILS_MSFraggerAdapter.html]]></help> -+]]></help> - <expand macro="references"/> - </tool> -diff -ruN SimpleSearchEngine.xml SimpleSearchEngine.xml ---- SimpleSearchEngine.xml 2020-09-21 17:02:36.060104555 +0200 -+++ SimpleSearchEngine.xml 2020-09-21 17:01:33.020389600 +0200 -@@ -5373,8 +5373,6 @@ - <expand macro="manutest_SimpleSearchEngine"/> - </tests> - <help><![CDATA[Annotates MS/MS spectra using SimpleSearchEngine. -- -- --For more information, visit http://www.openms.de/documentation/UTILS_SimpleSearchEngine.html]]></help> -+]]></help> - <expand macro="references"/> - </tool> |
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| diff -r 3787addbb8e1 -r 151e4b119c70 PSMFeatureExtractor.xml --- a/PSMFeatureExtractor.xml Thu Sep 24 09:53:49 2020 +0000 +++ b/PSMFeatureExtractor.xml Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| @@ -57,12 +57,12 @@ <param name="concat" argument="-concat" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Naive merging of PSMs from different search engines: concatenate multiple search results instead of merging on scan level" help="Only valid together with -multiple_search_engines flag"/> <param name="impute" argument="-impute" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Will instead of discarding all PSM not unanimously detected by all SE, impute missing values by their respective scores min/max observed" help="Only valid together with -multiple_search_engines flag"/> <param name="limit_imputation" argument="-limit_imputation" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Will impute missing scores with the worst numerical limit (instead of min/max observed) of the respective score" help="Only valid together with -multiple_search_engines flag"/> - <param name="force" argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overwrite tool specific checks" help=""/> + <param name="force" argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/> <param name="test" argument="-test" type="hidden" optional="true" value="False" label="Enables the test mode (needed for internal use only)" help=""> <expand macro="list_string_san"/> </param> </expand> - <param name="OPTIONAL_OUTPUTS" type="select" multiple="true" label="Optional outputs" optional="true"> + <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs"> <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option> </param> </inputs> @@ -84,6 +84,6 @@ <help><![CDATA[Computes extra features for each input PSM. -For more information, visit http://www.openms.de/documentation/UTILS_PSMFeatureExtractor.html]]></help> +For more information, visit http://www.openms.de/doxygen/release/2.6.0/html/UTILS_PSMFeatureExtractor.html]]></help> <expand macro="references"/> </tool> |
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| diff -r 3787addbb8e1 -r 151e4b119c70 filetypes.txt --- a/filetypes.txt Thu Sep 24 09:53:49 2020 +0000 +++ b/filetypes.txt Tue Oct 13 20:27:32 2020 +0000 |
| b |
| @@ -53,7 +53,7 @@ paramXML paramxml fasta peff peplist peplist -# TODO pep.xml should be removed with OMS 2.6 https://github.com/OpenMS/OpenMS/pull/4541 +# TODO pep.xml should be removed with OMS 2.6 https://github.com/OpenMS/OpenMS/pull/4541 .. but still in the tests pep.xml pepxml pepXML pepxml png png |
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| diff -r 3787addbb8e1 -r 151e4b119c70 generate-foo.sh --- a/generate-foo.sh Thu Sep 24 09:53:49 2020 +0000 +++ b/generate-foo.sh Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| b'@@ -2,125 +2,126 @@\n \n # parse test definitions from OpenMS sources for a tool with a given id\n function get_tests2 {\n-\tid=$1\n-\t>&2 echo "generate tests for $id"\n-\techo \'<xml name="autotest_\'"$id"\'">\'\n+ id=$1\n+ >&2 echo "generate tests for $id"\n+ echo \'<xml name="autotest_\'"$id"\'">\'\n \n-\t# get the tests from the CMakeLists.txt\n-\t# 1st remove some tests\n-\t# - Filefilter with empty select_palarity value (empty is not in the list of allowed options)\n-\t# - MassTraceExtractor with outdated ini file leading to wrong parameters https://github.com/OpenMS/OpenMS/issues/4386\n-\t# - OpenSwathMzMLFileCacher with -convert_back argumen https://github.com/OpenMS/OpenMS/issues/4399\n+ # get the tests from the CMakeLists.txt\n+ # 1st remove some tests\n+ # - OpenSwathMzMLFileCacher with -convert_back argumen https://github.com/OpenMS/OpenMS/issues/4399\n # - IDRipper PATH gets empty causing problems. TODO But overall the option needs to be handled differentlt\n-\t# - several tools with duplicated input (leads to conflict when linking)\n-\t# - TOFCalibration inputs we extension (also in prepare_test_data) https://github.com/OpenMS/OpenMS/pull/4525\n-\t# - MaRaCluster with -consensus_out (parameter blacklister: https://github.com/OpenMS/OpenMS/issues/4456)\n-\t# - FileMerger with mixed dta dta2d input (ftype can not be specified in the test, dta can not be sniffed)\n-\t# - some input files are originally in a subdir (degenerated cases/), but not in test-data\n-\t# - SeedListGenerator: https://github.com/OpenMS/OpenMS/issues/4404\n-\t# - OpenSwathAnalyzer 9/10: cachedMzML (not supported yet)\n-\tCMAKE=$(cat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake |\n-\t\tsed \'s@${DATA_DIR_SHARE}/@@g\' |\n-\t\tgrep -v \'OpenSwathMzMLFileCacher .*-convert_back\' |\n-\t \tsed \'s/${TMP_RIP_PATH}/""/\' |\n-\t\tsed \'s@TOFCalibration_ref_masses @TOFCalibration_ref_masses.txt @g; s@TOFCalibration_const @TOFCalibration_const.csv @\' |\n-\t\tgrep -v "MaRaClusterAdapter.*-consensus_out"|\n- \t\tgrep -v "FileMerger_1_input1.dta2d.*FileMerger_1_input2.dta " |\n-\t\tsed \'s@degenerate_cases/@@g\' |\n-\t\tgrep -v \'TOPP_SeedListGenerator_3"\' | \n-\t\tegrep -v \'TOPP_OpenSwathAnalyzer_test_3"|TOPP_OpenSwathAnalyzer_test_4"\')\n+ # - several tools with duplicated input (leads to conflict when linking)\n+ # - TOFCalibration inputs we extension (also in prepare_test_data) https://github.com/OpenMS/OpenMS/pull/4525\n+ # - MaRaCluster with -consensus_out (parameter blacklister: https://github.com/OpenMS/OpenMS/issues/4456)\n+ # - FileMerger with mixed dta dta2d input (ftype can not be specified in the test, dta can not be sniffed)\n+ # - some input files are originally in a subdir (degenerated cases/), but not in test-data\n+ # - SeedListGenerator: https://github.com/OpenMS/OpenMS/issues/4404\n+ # - OpenSwathAnalyzer 9/10: cachedMzML (not supported yet)\n+ # - FeatureFinderIdentification name clash of two tests https://github.com/OpenMS/OpenMS/pull/5002\n+ # - TODO SiriusAdapter https://github.com/OpenMS/OpenMS/pull/5010\n+ CMAKE=$(cat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake |\n+ sed \'s@${DATA_DIR_SHARE}/@@g\' |\n+ grep -v \'OpenSwathMzMLFileCacher .*-convert_back\' |\n+ sed \'s/${TMP_RIP_PATH}/""/\' |\n+ grep -v "MaRaClusterAdapter.*-consensus_out"|\n+ grep -v "FileMerger_1_input1.dta2d.*FileMerger_1_input2.dta " |\n+ sed \'s@degenerate_cases/@@g\' |\n+ grep -v \'TOPP_SeedListGenerator_3"\' | \n+ egrep -v \'TOPP_OpenSwathAnalyzer_test_3"|TOPP_OpenSwathAnalyzer_test_4"\' |\n+\tegrep -v \'"TOPP_FeatureFinderIdentification_4"\' | \n+\tsed \'s/\\("TOPP_SiriusAdapter_4".*\\)-sirius:database all\\(.*\\)/\\1-sirius:database pubchem\\2/\')\n \n \n-# \t\tgrep -v \'FileFilter.*-spectra:select_polarity ""\' |\n-# \t\tgrep -v \'MassTraceExtractor_2.ini \' |\n-# \t\tgrep -v "FileMerger_6_input2.mzML.*FileMerger_6_input2.mzML" |\n-# \t\tgrep -v "IDMerger_1_input1.idXML.*IDMerger_1'..b'p \'\\${DIFF}.*\'"$a")\n+# >&2 echo " g "$g\n+ in1=$(sed \'s/.*-in1 \\([^ ]\\+\\).*/\\1/\' <<<$g)\n+ # >&2 echo " in1 "$in1\n+ if [[ "$a" != "$in1" ]]; then\n+ ret="$ret $a"\n+ continue\n+ fi\n+ in2=$(sed \'s/.*-in2 \\([^ ]\\+\\).*/\\1/\' <<<$g)\n+ in2=$(basename $in2 | sed \'s/)$//\')\n+ # >&2 echo " in2 "$in2\n+ if [[ -f "test-data/$in2" ]]; then\n+ ln -fs "$in1" "test-data/$in2"\n+ ret="$ret $in2"\n+ else\n+ ret="$ret $a"\n+ fi\n+ done\n+# >&2 echo "--> $ret"\n+ echo "$ret"\n }\n \n function link_tmp_files {\n@@ -190,28 +191,32 @@\n \n # parse data preparation calls from OpenMS sources for a tool with a given id\n function prepare_test_data {\n-# \tid=$1\n+# id=$1\n # | egrep -i "$id\\_.*[0-9]+(_prepare\\"|_convert)?"\n-\tcat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake | sed \'s/#.*$//\'| sed \'s/^\\s*//; s/\\s*$//\' | grep -v "^$" | awk \'{printf("%s@NEWLINE@", $0)}\' | sed \'s/)@NEWLINE@/)\\n/g\' | sed \'s/@NEWLINE@/ /g\' | \n-\t\tsed \'s/degenerate_cases\\///\' | \n-\t\tegrep -v "WRITEINI|WRITECTD|INVALIDVALUE|DIFF" | \n-\t\tgrep add_test | \n-\t\tegrep "TOPP|UTILS" |\n-\t\tsed \'s@${DATA_DIR_SHARE}/@@g;\'|\n-\t\tsed \'s@${TMP_RIP_PATH}@dummy2.tmp@g\'|\n-\t\tsed \'s@TOFCalibration_ref_masses @TOFCalibration_ref_masses.txt @g; s@TOFCalibration_const @TOFCalibration_const.csv @\'| \n-\twhile read line\n-\tdo\n-\t\ttest_id=$(echo "$line" | sed \'s/add_test(//; s/"//g; s/)[^)]*$//; s/\\${TOPP_BIN_PATH}\\///g;s/\\${DATA_DIR_TOPP}\\///g; s#THIRDPARTY/##g\' | cut -d" " -f1)\n \n-\t\tif grep -lq "$test_id"\'\\".* PROPERTIES WILL_FAIL 1\' $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake; then\n-\t\t\t>&2 echo " skip failing "$test_id\n-\t\t\tcontinue\n-\t\tfi\n+# TODO SiriusAdapter https://github.com/OpenMS/OpenMS/pull/5010\n+ cat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake | sed \'s/#.*$//\'| sed \'s/^\\s*//; s/\\s*$//\' | grep -v "^$" | awk \'{printf("%s@NEWLINE@", $0)}\' | sed \'s/)@NEWLINE@/)\\n/g\' | sed \'s/@NEWLINE@/ /g\' | \n+ sed \'s/degenerate_cases\\///\' | \n+ egrep -v "WRITEINI|WRITECTD|INVALIDVALUE|DIFF" | \n+ grep add_test | \n+ egrep "TOPP|UTILS" |\n+ sed \'s@${DATA_DIR_SHARE}/@@g;\'|\n+ sed \'s@${TMP_RIP_PATH}@dummy2.tmp@g\'|\n+ sed \'s@TOFCalibration_ref_masses @TOFCalibration_ref_masses.txt @g; s@TOFCalibration_const @TOFCalibration_const.csv @\'| \n+\tsed \'s/\\("TOPP_SiriusAdapter_4".*\\)-sirius:database all\\(.*\\)/\\1-sirius:database pubchem\\2/\' |\n+ while read line\n+ do\n+ test_id=$(echo "$line" | sed \'s/add_test(//; s/"//g; s/)[^)]*$//; s/\\${TOPP_BIN_PATH}\\///g;s/\\${DATA_DIR_TOPP}\\///g; s#THIRDPARTY/##g\' | cut -d" " -f1)\n \n-\t\tline=$(echo "$line" | sed \'s/add_test("//; s/)[^)]*$//; s/\\${TOPP_BIN_PATH}\\///g;s/\\${DATA_DIR_TOPP}\\///g; s#THIRDPARTY/##g\' | cut -d" " -f2-)\n-\t\t# line="$(fix_tmp_files $line)"\n-\t\techo "$line > $test_id.stdout 2> $test_id.stderr"\n-\t\techo "if [[ \\"\\$?\\" -ne \\"0\\" ]]; then >&2 echo \'$test_id failed\'; >&2 echo -e \\"stderr:\\n\\$(cat $test_id.stderr | sed \'s/^/ /\')\\"; echo -e \\"stdout:\\n\\$(cat $test_id.stdout)\\";fi"\t\n+ if grep -lq "$test_id"\'\\".* PROPERTIES WILL_FAIL 1\' $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake; then\n+ >&2 echo " skip failing "$test_id\n+ continue\n+ fi\n+\n+ line=$(echo "$line" | sed \'s/add_test("//; s/)[^)]*$//; s/\\${TOPP_BIN_PATH}\\///g;s/\\${DATA_DIR_TOPP}\\///g; s#THIRDPARTY/##g\' | cut -d" " -f2-)\n+ # line="$(fix_tmp_files $line)"\n+ echo \'echo executing "\'$test_id\'"\'\n+\techo "$line > $test_id.stdout 2> $test_id.stderr"\n+ echo "if [[ \\"\\$?\\" -ne \\"0\\" ]]; then >&2 echo \'$test_id failed\'; >&2 echo -e \\"stderr:\\n\\$(cat $test_id.stderr | sed \'s/^/ /\')\\"; echo -e \\"stdout:\\n\\$(cat $test_id.stdout)\\";fi" \n done\n }\n' |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 generate.sh --- a/generate.sh Thu Sep 24 09:53:49 2020 +0000 +++ b/generate.sh Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| @@ -1,20 +1,13 @@ #!/usr/bin/env bash -# VERSION=2.3 -# CONDAPKG=https://anaconda.org/bioconda/openms/2.3.0/download/linux-64/openms-2.3.0-py27h932d754_3.tar.bz2 -# VERSION=2.4 -# CONDAPKG=https://anaconda.org/bioconda/openms/2.4.0/download/linux-64/openms-2.4.0-py27h574aadf_1.tar.bz2 - -VERSION=2.5 +VERSION=2.6 FILETYPES="filetypes.txt" PROFILE="20.05" ## FILETYPES_RE=$(grep -v "^#" $FILETYPES | grep -v "^$" | cut -f 1 -d" " | tr '\n' '|' | sed 's/|$//'| sed 's/|/\\|/g') export tmp=$(mktemp -d) - export CTDCONVERTER="$tmp/CTDConverter" -export PYTHONPATH="$(pwd)/CTDopts/" ############################################################################### ## reset old data ############################################################################### @@ -59,6 +52,8 @@ ############################################################################### ## conversion ctd->xml ############################################################################### + +find . -maxdepth 0 -name "[A-Z]*xml" -delete source $(dirname $(which conda))/../etc/profile.d/conda.sh conda activate $tmp/OpenMS$VERSION-env python $CTDCONVERTER/convert.py galaxy -i ctd/*ctd -o ./ -s tools_blacklist.txt -f "$FILETYPES" -m macros.xml -t tool.conf -p hardcoded_params.json --test-macros macros_autotest.xml --test-macros-prefix autotest_ --test-macros macros_test.xml --test-macros-prefix manutest_ --tool-version $VERSION --tool-profile $PROFILE > convert.out 2> convert.err @@ -67,6 +62,10 @@ patch PepNovoAdapter.xml < PepNovoAdapter.patch patch OMSSAAdapter.xml < OMSSAAdapter.patch + +# https://github.com/OpenMS/OpenMS/pull/4984 +sed -i -e 's@http://www.openms.de/documentation/@http://www.openms.de/doxygen/release/2.6.0/html/@' ./*xml +# https://github.com/OpenMS/OpenMS/pull/4984#issuecomment-702641976 patch -p0 <404-urls.patch # #-b version log debug test in_type executable pepnovo_executable param_model_directory rt_concat_trafo_out param_id_pool |
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| diff -r 3787addbb8e1 -r 151e4b119c70 hardcoded_params.json --- a/hardcoded_params.json Thu Sep 24 09:53:49 2020 +0000 +++ b/hardcoded_params.json Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| @@ -119,6 +119,10 @@ "threads": [{ "value": "${GALAXY_SLOTS:-1}" }], + "sirius:cores": [{ + "value": "${GALAXY_SLOTS:-1}" + }], + "#": "hardcode the outer loop threads for OpenSwathWorkflow", "outer_loop_threads": [{ "value": "1", @@ -128,6 +132,13 @@ "value": ",", "tools": ["IDMassAccuracy"] }], + + "#": "don't alow to copy data internally to save computation time for reloading", + "copy_data": [{ + "value": "false", + "tools": ["MapAlignerTreeGuided"] + }], + "#": "overwrite/add Galaxy xml attributes of some parameters (names need to start with param_)", "#": "test is not a hardcoded value since we need to set it in the tool tests", @@ -146,8 +157,6 @@ "#": "SeedListGenerator with consensusXML input needs a dynamic number of outputs that depends on the content of the input, so we remove this options at the moment because its hard or impossible to implement in Galaxy, https://github.com/OpenMS/OpenMS/issues/4404 .. see also in parameter", "#": "FileInfo, MapStatistics, SequenceCoverageCalculator wo -out just writes to stdout. not wanted here", - "#": "MascotAdapter: https://github.com/OpenMS/OpenMS/pull/4553", - "#": "Phosphoscoring: https://github.com/OpenMS/OpenMS/pull/4569", "#": "MzMLSplitter output prefix https://github.com/OpenMS/OpenMS/issues/4404", "#": "IDRipper: blacklist out (is doing the same as the output-prefix out-path)", "out": [{ @@ -157,12 +166,6 @@ "CTD:required": true, "tools": ["FileInfo", "MapStatistics", "SequenceCoverageCalculator"] }, { - "CTD:restrictions": "idXML", - "tools": ["MascotAdapter"] - }, { - "CTD:restrictions": "idXML", - "tools": ["PhosphoScoring"] - }, { "CTD:type": "output-prefix", "CTD:required": true, "CTD:restrictions": "mzml", @@ -172,25 +175,8 @@ "tools": ["IDRipper"] }], - "#": "https://github.com/OpenMS/OpenMS/pull/4552 .. if this is removed the test will need out_cm_FLAG", - "out_cm": [{ - "CTD:required": true, - "tools": ["MetaboliteAdductDecharger"] - }], - - - "#": "https://github.com/OpenMS/OpenMS/pull/4451", - "out_xquestxml": [{ - "CTD:restrictions": "xquest.xml", - "tools": ["OpenPepXL", "OpenPepXLLF"] - }], - "out_xquest_specxml": [{ - "CTD:restrictions": "spec.xml", - "tools": ["OpenPepXL", "OpenPepXLLF"] - }], - "#": "Try to remove xml data type whereever possible", - "#": "XTandem Adapter output is called .xml in OMS -> use Galaxy's bioml", + "#": "XTandem Adapter output is called .xml in OMS which is to unspecific -> use Galaxy's bioml", "xml_out": [{ "CTD:restrictions": "bioml", "tools": ["XTandemAdapter"] @@ -199,8 +185,7 @@ "#": "IDFileConverter remove xml", "#": "OpenSwathWorkflow make in single file input and all outputs non-optional", "#": "XFDR does not need xml .. redundant with xquest.xml TODO check if list is up to date with each new release", - "#": "SpectraSTSearchAdapter does not need xml .. redundant with pep.xml TODO check if list is up to date with each new release", - "#": "SeedListGenerator https://github.com/OpenMS/OpenMS/issues/4404 .. see also out parameter", + "#": "SeedListGenerator: remove consensusXML https://github.com/OpenMS/OpenMS/issues/4404 .. see also out parameter", "in": [{ "CTD:restrictions": "pepXML,protXML,mascotXML,omssaXML,bioml,psms,tsv,idXML,mzid,xquest.xml", "tools": ["IDFileConverter"] @@ -211,19 +196,10 @@ "CTD:restrictions": "idXML,mzid,xquest.xml", "tools": ["XFDR"] }, { - "CTD:restrictions": "txt,tsv,pep.xml,pepXML,html", - "tools": ["SpectraSTSearchAdapter"] - }, { "CTD:restrictions": "mzML,idXML,featureXML", "tools": ["SeedListGenerator"] }], - "#": "parameter is a flag but restrictions in wrong order: TODO https://github.com/OpenMS/OpenMS/pull/4455", - "# masstrace_snr_filtering": [{ - "CTD:restrictions": "true,false", - "tools": ["MassTraceExtractor"] - }], - "#": "IDMapper has in and spectra:in params, in is used in out as format_source", "#": "which does not work in Galaxy: https://github.com/galaxyproject/galaxy/pull/9493", "spectra:in": [{ @@ -231,6 +207,7 @@ "tools": ["IDMapper"] }], + "#": "hardcoding prefix parameters which are not yet available in OMS but in CTDOpts https://github.com/OpenMS/OpenMS/pull/4527", "#": "output-prefix", "out_path": [{ "CTD:type": "output-prefix", @@ -244,5 +221,16 @@ "CTD:required": true, "CTD:restrictions": "mzml", "tools": ["OpenSwathFileSplitter"] + }], + + "#": "OpenSwathDIAPreScoring: https://github.com/OpenMS/OpenMS/pull/4443", + "#": "SpectraSTSearchAdapter does not need xml .. redundant with pep.xml TODO check if list is up to date with each new release", + "output_files": [{ + "CTD:required": true, + "tools": ["OpenSwathDIAPreScoring"] + }, { + "CTD:restrictions": "txt,tsv,pep.xml,pepXML,html", + "tools": ["SpectraSTSearchAdapter"] + }] } |
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| diff -r 3787addbb8e1 -r 151e4b119c70 macros.xml --- a/macros.xml Thu Sep 24 09:53:49 2020 +0000 +++ b/macros.xml Tue Oct 13 20:27:32 2020 +0000 |
| b |
| @@ -3,7 +3,7 @@ You can edit this file to add your own macros, if you so desire, or you can add additional macro files using the m/macros parameter --> <macros> - <token name="@TOOL_VERSION@">2.5</token> + <token name="@TOOL_VERSION@">2.6</token> <token name="@GALAXY_VERSION@">0</token> <xml name="requirements"> <requirements> @@ -11,7 +11,6 @@ <requirement type="package" version="@TOOL_VERSION@">openms-thirdparty</requirement> <!-- makeblastdb for OMSSAAdapter --> <requirement type="package" version="2.9.0">blast</requirement> - <requirement type="package" version="8.0.192">openjdk</requirement> <!--<requirement type="package" version="5.0.0">tpp</requirement>--> <!-- for realpath (used e.g. in LuciphorAdapter) --> <!--<requirement type="package" version="8.25">coreutils</requirement>--> |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 macros_autotest.xml --- a/macros_autotest.xml Thu Sep 24 09:53:49 2020 +0000 +++ b/macros_autotest.xml Tue Oct 13 20:27:32 2020 +0000 |
| b |
| b'@@ -158,7 +158,6 @@\n <param name="compound_timeout" value="10"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -228,7 +227,6 @@\n <param name="compound_timeout" value="10"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -298,7 +296,6 @@\n <param name="compound_timeout" value="10"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -368,7 +365,6 @@\n <param name="compound_timeout" value="10"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -438,7 +434,6 @@\n <param name="compound_timeout" value="10"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -508,7 +503,6 @@\n <param name="compound_timeout" value="100"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -578,7 +572,6 @@\n <param name="compound_timeout" value="100"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -648,7 +641,6 @@\n <param name="compound_timeout" value="100"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -718,7 +710,6 @@\n <param name="compound_timeout" value="100"/>\n <param name="tree_timeout" value="0"/>\n <param name="top_n_hits" value="10"/>\n- <param name="cores" value="1"/>\n <param name="auto_charge" value="false"/>\n <param name="ion_tree" value="false"/>\n <param name="no_recalibration" value="false"/>\n@@ -760,9 +751,6 @@\n <test expect_num_outputs="3">\n <conditional name="adv_opts_cond">\n <param name="adv_opts_selector" value="advanced"/>\n- <param name="fragment_bin_tolerance" value="1.0005"/>\n- <param name="fragment_bin_offset" value="0.25"/>\n- <param name="instrument" value="high_res"/>\n <param name="use_A_ions" value="false"/>\n <param name="use_B_ions" value="true"/>\n <param name="use_C_ions" value="false"/>\n@@ -770,6 +758,7 @@\n <param name="use_Y_ions" value="true"/>\n <param name="use_Z_ions" value="false"/>\n <param name="use_NL_ions" value="false"/>\n+ <param name="second_enzyme" value=""/>\n <param name='..b' <param name="sort_by_size" value="false"/>\n </section>\n- <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG,out_FLAG"/>\n+ <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>\n <output name="ctd_out" ftype="xml">\n <assert_contents>\n <is_valid_xml/>\n@@ -25909,8 +26762,8 @@\n <param name="in" value="TOFCalibration_1_input.mzML"/>\n <output name="out" file="TOFCalibration_1_output.mzML" compare="sim_size" delta="5700" ftype="mzml"/>\n <param name="ext_calibrants" value="TOFCalibration_1_calibrants.mzML"/>\n- <param name="ref_masses" value="TOFCalibration_ref_masses.txt" ftype="txt"/>\n- <param name="tof_const" value="TOFCalibration_const.csv" ftype="csv"/>\n+ <param name="ref_masses" value="TOFCalibration_ref_masses.tsv" ftype="tabular"/>\n+ <param name="tof_const" value="TOFCalibration_const.tsv" ftype="tabular"/>\n <param name="peak_data" value="false"/>\n <section name="algorithm">\n <section name="PeakPicker">\n@@ -25991,8 +26844,8 @@\n <param name="in" value="TOFCalibration_2_input.mzML"/>\n <output name="out" file="TOFCalibration_2_output.mzML" compare="sim_size" delta="5700" ftype="mzml"/>\n <param name="ext_calibrants" value="TOFCalibration_2_calibrants.mzML"/>\n- <param name="ref_masses" value="TOFCalibration_ref_masses.txt" ftype="txt"/>\n- <param name="tof_const" value="TOFCalibration_const.csv" ftype="csv"/>\n+ <param name="ref_masses" value="TOFCalibration_ref_masses.tsv" ftype="tabular"/>\n+ <param name="tof_const" value="TOFCalibration_const.tsv" ftype="tabular"/>\n <param name="peak_data" value="true"/>\n <section name="algorithm">\n <section name="PeakPicker">\n@@ -26316,5 +27169,37 @@\n </assert_contents>\n </output>\n </test>\n- </xml>\n-<xml name="autotest_InspectAdapter"/><xml name="autotest_ProteomicsLFQ"/><xml name="autotest_InclusionExclusionListCreator"/><xml name="autotest_IDDecoyProbability"/><xml name="autotest_RTPredict"/><xml name="autotest_OpenSwathDIAPreScoring"/><xml name="autotest_DigestorMotif"/><xml name="autotest_PTPredict"/></macros>\n+ <test expect_num_outputs="2">\n+ <conditional name="adv_opts_cond">\n+ <param name="adv_opts_selector" value="advanced"/>\n+ <param name="force" value="false"/>\n+ <param name="test" value="true"/>\n+ </conditional>\n+ <param name="in" value="spectra.mzML"/>\n+ <output name="out" file="XTandemAdapter_3_out.idXML" compare="sim_size" delta="5700" ftype="idxml"/>\n+ <param name="database" value="proteinslong.fasta"/>\n+ <param name="default_config_file" value="CHEMISTRY/XTandem_default_input.xml"/>\n+ <param name="ignore_adapter_param" value="false"/>\n+ <param name="precursor_mass_tolerance" value="5.0"/>\n+ <param name="fragment_mass_tolerance" value="0.3"/>\n+ <param name="precursor_error_units" value="ppm"/>\n+ <param name="fragment_error_units" value="Da"/>\n+ <param name="max_precursor_charge" value="0"/>\n+ <param name="no_isotope_error" value="false"/>\n+ <param name="fixed_modifications" value=""/>\n+ <param name="variable_modifications" value="Oxidation (M)"/>\n+ <param name="minimum_fragment_mz" value="150.0"/>\n+ <param name="enzyme" value="Trypsin"/>\n+ <param name="missed_cleavages" value="1"/>\n+ <param name="semi_cleavage" value="false"/>\n+ <param name="output_results" value="all"/>\n+ <param name="max_valid_expect" value="0.1"/>\n+ <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG,out_FLAG"/>\n+ <output name="ctd_out" ftype="xml">\n+ <assert_contents>\n+ <is_valid_xml/>\n+ </assert_contents>\n+ </output>\n+ </test>\n+ </xml>\n+<xml name="autotest_PTPredict"/><xml name="autotest_InclusionExclusionListCreator"/><xml name="autotest_RTPredict"/><xml name="autotest_ProteomicsLFQ"/><xml name="autotest_IDDecoyProbability"/><xml name="autotest_InspectAdapter"/></macros>\n' |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 macros_test.xml --- a/macros_test.xml Thu Sep 24 09:53:49 2020 +0000 +++ b/macros_test.xml Tue Oct 13 20:27:32 2020 +0000 |
| b |
| b'@@ -177,20 +177,7 @@\n <output name="out" ftype="txt" value="MapStatistics2.txt"/>\n </test>\n </xml>\n-<xml name="manutest_MetaboliteAdductDecharger">\n- <test expect_num_outputs="3"><!-- same input as used by Decharger -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in" ftype="featurexml" value="Decharger_input.featureXML"/>\n- <output name="out_cm" ftype="consensusxml" value="MetaboliteAdductDecharger_cm.consensusXML" compare="sim_size"/>\n- <param name="OPTIONAL_OUTPUTS" value="out_fm_FLAG,outpairs_FLAG"/>\n- <output name="out_fm" ftype="featurexml" value="MetaboliteAdductDecharger_fm.featureXML" compare="sim_size"/>\n- <output name="outpairs" ftype="consensusxml" value="MetaboliteAdductDecharger_pairs.consensusXML" compare="sim_size"/>\n- </test>\n-</xml>\n <xml name="manutest_MetaboliteSpectralMatcher">\n- <!-- https://github.com/OpenMS/OpenMS/issues/2078 \n- https://github.com/OpenMS/OpenMS/pull/4468-->\n <!-- same input as used in the MSGF+Adapter, should use database CHEMISTRY/MetaboliteSpectralDB.mzML -->\n <test expect_num_outputs="1"><!-- same input as used in the MSGF+Adapter, used as input and database -->\n <param name="adv_opts_selector" value="advanced"/>\n@@ -274,36 +261,46 @@\n </test>\n </xml>\n <xml name="manutest_OpenSwathDIAPreScoring">\n- <!-- TODO data from a test that included all the needed test files \n- currently unusable https://github.com/OpenMS/OpenMS/pull/4443 -->\n <!-- data from a test that included all the needed test files -->\n-<!-- <test>-->\n-<!-- <param name="tr" value="OpenSwathWorkflow_1_input.TraML"/>-->\n-<!-- <param name="swath_files" value="OpenSwathWorkflow_10.chrom.mzML.tmp"/> or OpenSwathAnalyzer_2_swathfile.mzML-->\n-<!-- <output name="out" ftype="tabular" value="OpenSwathDIAPreScoring_2.tmp"/>-->\n-<!-- </test>-->\n+ <test>\n+ <param name="tr" value="OpenSwathWorkflow_1_input.TraML"/>\n+ <param name="swath_files" value="OpenSwathAnalyzer_2_swathfile.mzML"/>\n+ <output_collection name="output_files" count="1">\n+ <element name="OpenSwathAnalyzer_2_swathfile_mzML.tsv" file="OpenSwathDIAPreScoring.tsv" ftype="tabular"/>\n+ </output_collection>\n+ </test>\n+ \n+ <!-- test with two inputs (actually the same file .. symlinked) -->\n+ <test>\n+ <param name="tr" value="OpenSwathWorkflow_1_input.TraML"/>\n+ <param name="swath_files" value="OpenSwathDIAPreScoring_in1.mzML,OpenSwathDIAPreScoring_in2.mzML"/>\n+ <output_collection name="output_files" count="2">\n+ <element name="OpenSwathDIAPreScoring_in1.tsv" file="OpenSwathDIAPreScoring.tsv" ftype="tabular"/>\n+ <element name="OpenSwathDIAPreScoring_in1.tsv" file="OpenSwathDIAPreScoring.tsv" ftype="tabular"/>\n+ </output_collection>\n+ </test>\n </xml>\n <!-- adapted from macros_discarded_auto.xml (due to prefix-output)-->\n <xml name="manutest_OpenSwathFileSplitter">\n-<test expect_num_outputs="3">\n- <conditional name="adv_opts_cond">\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="force" value="false"/>\n- <param name="test" value="true"/>\n- </conditional>\n- <param name="in" value="OpenSwathWorkflow_1_input.mzML"/>\n- <param name="OPTIONAL_OUTPUTS" value="out_qc_FLAG,ctd_out_FLAG"/>\n- <output_collection name="outputDirectory" count="6">\n- <element name="OpenSwathWorkflow_1_input_mzML_4" file="openswath_tmpfile_4.mzML" ftype="mzml"/>\n- <element name="OpenSwathWorkflow_1_input_mzML_ms1" file="openswath_tmpfile_ms1.mzML" ftype="mzml"/>\n- </output_collection>\n- <output name="out_qc" file="OpenSwathFileSplitter_1.json" compare="sim_size" delta="5700" ftype="json"/>\n- <output name="ctd_out" ftype="xml">\n- <assert_contents>\n- <is_valid_xml/>\n- </assert_contents>\n- </output>\n-</test>\n+ <test expect_num_outputs="3">\n+ <conditional name="adv_opts_cond">\n+ <param name="adv_opts_selector" value="advanced"/>\n+ <param name="force" value="false"/>'..b'atureFinderMetabo"/><xml name="manutest_CruxAdapter"/><xml name="manutest_OpenSwathConfidenceScoring"/><xml name="manutest_PrecursorIonSelector"/><xml name="manutest_ConsensusMapNormalizer"/><xml name="manutest_RTPredict"/><xml name="manutest_PercolatorAdapter"/><xml name="manutest_ProteinInference"/><xml name="manutest_OpenSwathDecoyGenerator"/><xml name="manutest_TextExporter"/><xml name="manutest_FeatureFinderCentroided"/><xml name="manutest_DecoyDatabase"/><xml name="manutest_SpectraFilterWindowMower"/><xml name="manutest_NoiseFilterGaussian"/><xml name="manutest_MaRaClusterAdapter"/><xml name="manutest_ConsensusID"/><xml name="manutest_FileFilter"/><xml name="manutest_InclusionExclusionListCreator"/><xml name="manutest_FeatureLinkerUnlabeledKD"/><xml name="manutest_NovorAdapter"/><xml name="manutest_OpenPepXL"/><xml name="manutest_SeedListGenerator"/><xml name="manutest_FalseDiscoveryRate"/><xml name="manutest_OpenPepXLLF"/><xml name="manutest_SpecLibSearcher"/><xml name="manutest_IDConflictResolver"/><xml name="manutest_MRMMapper"/><xml name="manutest_OMSSAAdapter"/><xml name="manutest_ExternalCalibration"/><xml name="manutest_PeakPickerHiRes"/><xml name="manutest_MascotAdapter"/><xml name="manutest_FeatureFinderMultiplex"/><xml name="manutest_MetaProSIP"/><xml name="manutest_FuzzyDiff"/><xml name="manutest_TargetedFileConverter"/><xml name="manutest_MapAlignerIdentification"/><xml name="manutest_IDRTCalibration"/><xml name="manutest_MRMTransitionGroupPicker"/><xml name="manutest_RTModel"/><xml name="manutest_OpenSwathAssayGenerator"/><xml name="manutest_IDSplitter"/><xml name="manutest_OpenSwathMzMLFileCacher"/><xml name="manutest_HighResPrecursorMassCorrector"/><xml name="manutest_OpenSwathChromatogramExtractor"/><xml name="manutest_OpenSwathAnalyzer"/><xml name="manutest_FeatureLinkerUnlabeled"/><xml name="manutest_CompNovoCID"/><xml name="manutest_DTAExtractor"/><xml name="manutest_FileInfo"/><xml name="manutest_MapAlignerSpectrum"/><xml name="manutest_IsobaricAnalyzer"/><xml name="manutest_LowMemPeakPickerHiRes"/><xml name="manutest_MyriMatchAdapter"/><xml name="manutest_InternalCalibration"/><xml name="manutest_TOFCalibration"/><xml name="manutest_MSGFPlusAdapter"/><xml name="manutest_PTModel"/><xml name="manutest_InspectAdapter"/><xml name="manutest_SpectraFilterSqrtMower"/><xml name="manutest_SimpleSearchEngine"/><xml name="manutest_PeakPickerWavelet"/><xml name="manutest_MapNormalizer"/><xml name="manutest_IDScoreSwitcher"/><xml name="manutest_FeatureLinkerLabeled"/><xml name="manutest_MapRTTransformer"/><xml name="manutest_RNPxlSearch"/><xml name="manutest_PrecursorMassCorrector"/><xml name="manutest_MapAlignerPoseClustering"/><xml name="manutest_MzTabExporter"/><xml name="manutest_BaselineFilter"/><xml name="manutest_FeatureFinderMRM"/><xml name="manutest_MascotAdapterOnline"/><xml name="manutest_DatabaseFilter"/><xml name="manutest_ProteinResolver"/><xml name="manutest_OpenSwathFeatureXMLToTSV"/><xml name="manutest_FidoAdapter"/><xml name="manutest_AccurateMassSearch"/><xml name="manutest_CompNovo"/><xml name="manutest_LowMemPeakPickerHiResRandomAccess"/><xml name="manutest_OpenSwathRTNormalizer"/><xml name="manutest_PeptideIndexer"/><xml name="manutest_CometAdapter"/><xml name="manutest_NoiseFilterSGolay"/><xml name="manutest_MSFraggerAdapter"/><xml name="manutest_SpectraSTSearchAdapter"/><xml name="manutest_SequestAdapter"/><xml name="manutest_FeatureFinder"/><xml name="manutest_LuciphorAdapter"/><xml name="manutest_GNPSExport"/><xml name="manutest_Epifany"/><xml name="manutest_NucleicAcidSearchEngine"/><xml name="manutest_QualityControl"/><xml name="manutest_FeatureFinderMetaboIdent"/><xml name="manutest_RNAMassCalculator"/><xml name="manutest_MapAlignerTreeGuided"/><xml name="manutest_IDMassAccuracy"/><xml name="manutest_ProteomicsLFQ"/><xml name="manutest_IDDecoyProbability"/><xml name="manutest_DigestorMotif"/><xml name="manutest_DatabaseSuitability"/><xml name="manutest_StaticModification"/></macros>\n' |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 prepare_test_data.sh --- a/prepare_test_data.sh Thu Sep 24 09:53:49 2020 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| [ |
| b'@@ -1,1196 +0,0 @@\n-export COMET_BINARY="comet"\n-export CRUX_BINARY="crux"\n-export FIDOCHOOSEPARAMS_BINARY="FidoChooseParameters"\n-export FIDO_BINARY="Fido"\n-export LUCIPHOR_BINARY="$(dirname $(realpath $(which luciphor2)))/luciphor2.jar"\n-export MARACLUSTER_BINARY="/tmp/openms-stuff//OpenMS2.5.0-git/THIRDPARTY/Linux/64bit/MaRaCluster/maracluster"\n-export MSFRAGGER_BINARY="/home/berntm/Downloads/MSFragger-20171106/MSFragger-20171106.jar"\n-export MSGFPLUS_BINARY="$(msgf_plus -get_jar_path)"\n-export MYRIMATCH_BINARY="myrimatch"\n-export NOVOR_BINARY="/home/berntm/Downloads/novor/lib/novor.jar"\n-export OMSSA_BINARY="$(dirname $(realpath $(which omssacl)))/omssacl"\n-export PERCOLATOR_BINARY="percolator"\n-export SIRIUS_BINARY="$(which sirius)"\n-export SPECTRAST_BINARY="spectrast"\n-export XTANDEM_BINARY="xtandem"\n-export THERMORAWFILEPARSER_BINARY="ThermoRawFileParser.exe"\n-FuzzyDiff -test -ini FuzzyDiff.ini -in1 FuzzyDiff_3_in1.featureXML -in2 FuzzyDiff_3_in2.featureXML > UTILS_FuzzyDiff_3.stdout 2> UTILS_FuzzyDiff_3.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'UTILS_FuzzyDiff_3 failed\'; >&2 echo -e "stderr:\\n$(cat UTILS_FuzzyDiff_3.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat UTILS_FuzzyDiff_3.stdout)";fi\n-IDMerger -test -in IDMerger_1_input1.idXML IDMerger_1_input2.idXML -out IDMerger_1_output.tmp -annotate_file_origin > TOPP_IDMerger_1.stdout 2> TOPP_IDMerger_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_IDMerger_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_IDMerger_1.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_IDMerger_1.stdout)";fi\n-IDMerger -test -pepxml_protxml -in IDMerger_2_input1.idXML IDMerger_2_input2.idXML -out IDMerger_2_output.tmp > TOPP_IDMerger_2.stdout 2> TOPP_IDMerger_2.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_IDMerger_2 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_IDMerger_2.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_IDMerger_2.stdout)";fi\n-IDMerger -test -in IDMerger_1_input1.idXML IDMerger_1_input1.idXML -out IDMerger_3_output.tmp > TOPP_IDMerger_3.stdout 2> TOPP_IDMerger_3.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_IDMerger_3 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_IDMerger_3.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_IDMerger_3.stdout)";fi\n-IDMerger -test -in degenerated_empty.idXML degenerated_empty.idXML -out IDMerger_4_output.tmp > TOPP_IDMerger_4.stdout 2> TOPP_IDMerger_4.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_IDMerger_4 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_IDMerger_4.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_IDMerger_4.stdout)";fi\n-IDMerger -test -in IDMerger_2_input1.idXML -add_to IDMerger_5_input1.idXML -out IDMerger_5_output.tmp > TOPP_IDMerger_5.stdout 2> TOPP_IDMerger_5.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_IDMerger_5 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_IDMerger_5.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_IDMerger_5.stdout)";fi\n-BaselineFilter -test -in BaselineFilter_input.mzML -out BaselineFilter.tmp -struc_elem_length 1.5 > TOPP_BaselineFilter_1.stdout 2> TOPP_BaselineFilter_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_BaselineFilter_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_BaselineFilter_1.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_BaselineFilter_1.stdout)";fi\n-ConsensusMapNormalizer -test -in ConsensusMapNormalizer_input.consensusXML -out ConsensusMapNormalizer.tmp > TOPP_ConsensusMapNormalizer_1.stdout 2> TOPP_ConsensusMapNormalizer_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_ConsensusMapNormalizer_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_ConsensusMapNormalizer_1.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_ConsensusMapNormalizer_1.stdout)";fi\n-MapNormalizer -test -in MapNormalizer_input.mzML -out MapNormalizer.tmp > TOPP_MapNormalizer_1.stdout 2> TOPP_MapNormalizer_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_MapNormalizer_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_MapNormalizer_1.stderr | sed \'s/^/'..b'S_AssayGeneratorMetabo_9 failed\'; >&2 echo -e "stderr:\\n$(cat UTILS_AssayGeneratorMetabo_9.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat UTILS_AssayGeneratorMetabo_9.stdout)";fi\n-AssayGeneratorMetabo -test -executable "${SIRIUS_BINARY}" -in AssayGeneratorMetabo_input.mzML -in_id AssayGeneratorMetabo_ams_input.featureXML -out AssayGeneratorMetabo_ams_sirius_restrict_output.tmp.tsv -fragment_annotation sirius -use_exact_mass -transition_threshold 3.0 -min_transitions 2 -max_transitions 3 -min_fragment_mz 100 -max_fragment_mz 900 -preprocessing:filter_by_num_masstraces 1 -preprocessing:precursor_mz_tolerance 10 -preprocessing:precursor_mz_tolerance_unit ppm -preprocessing:feature_only -sirius:profile qtof -sirius:compound_timeout 100 > UTILS_AssayGeneratorMetabo_10.stdout 2> UTILS_AssayGeneratorMetabo_10.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'UTILS_AssayGeneratorMetabo_10 failed\'; >&2 echo -e "stderr:\\n$(cat UTILS_AssayGeneratorMetabo_10.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat UTILS_AssayGeneratorMetabo_10.stdout)";fi\n-SiriusAdapter -test -executable "${SIRIUS_BINARY}" -in SiriusAdapter_2_input.mzML -in_featureinfo SiriusAdapter_2_input.featureXML -out_sirius SiriusAdapter_4_output.tmp -out_fingerid SiriusAdapter_4_foutput.tmp -sirius:auto_charge -sirius:profile qtof -sirius:database all > TOPP_SiriusAdapter_4.stdout 2> TOPP_SiriusAdapter_4.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_SiriusAdapter_4 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_SiriusAdapter_4.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_SiriusAdapter_4.stdout)";fi\n-NovorAdapter -test -java_memory 512 -executable "${NOVOR_BINARY}" -in NovorAdapter_in.mzML -out NovorAdapter_1_out.tmp -variable_modifications "Acetyl (K)" -fixed_modifications "Carbamidomethyl (C)" -forbiddenResidues "I" > TOPP_NovorAdapter_1.stdout 2> TOPP_NovorAdapter_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_NovorAdapter_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_NovorAdapter_1.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_NovorAdapter_1.stdout)";fi\n-FileConverter -test -force_TPP_compatibility -in spectra_spectrast.mzXML -out SpectrastAdapter_1_hack.mzML > TOPP_SpectrastSearchAdapter_0_prepare.stdout 2> TOPP_SpectrastSearchAdapter_0_prepare.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_SpectrastSearchAdapter_0_prepare failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_SpectrastSearchAdapter_0_prepare.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_SpectrastSearchAdapter_0_prepare.stdout)";fi\n-SpectraSTSearchAdapter -test -library_file testLib.splib -spectra_files SpectrastAdapter_1_hack.mzML -output_files SpectrastAdapter_1_out1.tmp.pep.xml -executable "${SPECTRAST_BINARY}" > TOPP_SpectrastSearchAdapter_1.stdout 2> TOPP_SpectrastSearchAdapter_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_SpectrastSearchAdapter_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_SpectrastSearchAdapter_1.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_SpectrastSearchAdapter_1.stdout)";fi\n-SpectraSTSearchAdapter -test -library_file testLib.splib -spectra_files SpectrastAdapter_1_hack.mzML -output_files SpectrastAdapter_1_out1.tmp.pep.tsv -executable "${SPECTRAST_BINARY}" > TOPP_SpectrastSearchAdapter_2.stdout 2> TOPP_SpectrastSearchAdapter_2.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_SpectrastSearchAdapter_2 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_SpectrastSearchAdapter_2.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_SpectrastSearchAdapter_2.stdout)";fi\n-LuciphorAdapter -test -in LuciphorAdapter_1_input.mzML -java_memory 1024 -id LuciphorAdapter_1_input.idXML -out LuciphorAdapter_1_output.tmp -executable "${LUCIPHOR_BINARY}" -min_num_psms_model 1 > TOPP_LuciphorAdapter_1.stdout 2> TOPP_LuciphorAdapter_1.stderr\n-if [[ "$?" -ne "0" ]]; then >&2 echo \'TOPP_LuciphorAdapter_1 failed\'; >&2 echo -e "stderr:\\n$(cat TOPP_LuciphorAdapter_1.stderr | sed \'s/^/ /\')"; echo -e "stdout:\\n$(cat TOPP_LuciphorAdapter_1.stdout)";fi\n' |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 prepare_test_data_manual.sh --- a/prepare_test_data_manual.sh Thu Sep 24 09:53:49 2020 +0000 +++ b/prepare_test_data_manual.sh Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| @@ -55,7 +55,15 @@ # TODO MRMPairFinder -# TODO OpenSwathDIAPreScoring +# generate two inputs for OpenSwathDIAPreScoring +OpenSwathDIAPreScoring -tr OpenSwathWorkflow_1_input.TraML -swath_files OpenSwathAnalyzer_2_swathfile.mzML -output_files OpenSwathDIAPreScoring.tsv > OpenSwathDIAPreScoring.stdout 2> stderr +if [[ "$?" -ne "0" ]]; then >&2 echo 'OpenSwathDIAPreScoring failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/ /')"; fi + +# generate two inputs for OpenSwathDIAPreScoring by linking +ln -s OpenSwathAnalyzer_2_swathfile.mzML OpenSwathDIAPreScoring_in1.mzML +ln -s OpenSwathAnalyzer_2_swathfile.mzML OpenSwathDIAPreScoring_in2.mzML +OpenSwathDIAPreScoring -tr OpenSwathWorkflow_1_input.TraML -swath_files OpenSwathDIAPreScoring_in1.mzML OpenSwathDIAPreScoring_in2.mzML -output_files OpenSwathDIAPreScoring_2_1.tsv OpenSwathDIAPreScoring_2_2.tsv > OpenSwathDIAPreScoring.stdout 2> stderr +if [[ "$?" -ne "0" ]]; then >&2 echo 'OpenSwathDIAPreScoring failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/ /')"; fi OpenSwathRewriteToFeatureXML -featureXML OpenSwathFeatureXMLToTSV_input.featureXML -out OpenSwathRewriteToFeatureXML.featureXML > OpenSwathRewriteToFeatureXML.stdout 2> stderr # if [[ "$?" -ne "0" ]]; then >&2 echo 'OpenSwathRewriteToFeatureXML failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/ /')"; fi @@ -107,10 +115,8 @@ RNPxlXICFilter -test -control FileFilter_1_input.mzML -treatment FileFilter_1_input.mzML -out RNPxlXICFilter.mzML > RNPxlXICFilter.stdout 2> stderr if [[ "$?" -ne "0" ]]; then >&2 echo 'RNPxlXICFilter failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/ /')"; fi -# TODO out should be tsv, but needs https://github.com/OpenMS/OpenMS/pull/4533 -RTEvaluation -in PeptideIndexer_1.idXML -out RTEvaluation.csv > RTEvaluation.stdout 2> stderr +RTEvaluation -in PeptideIndexer_1.idXML -out RTEvaluation.tsv > RTEvaluation.stdout 2> stderr if [[ "$?" -ne "0" ]]; then >&2 echo 'RTEvaluation failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/ /')"; fi -ln -fs RTEvaluation.csv RTEvaluation.tsv > .stdout 2> stderr SemanticValidator -test -in FileFilter_1_input.mzML -mapping_file MAPPING/ms-mapping.xml > SemanticValidator.stdout 2> stderr if [[ "$?" -ne "0" ]]; then >&2 echo 'SemanticValidator failed'; >&2 echo -e "stderr:\n$(cat stderr | sed 's/^/ /')"; fi |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 test-data.sh --- a/test-data.sh Thu Sep 24 09:53:49 2020 +0000 +++ b/test-data.sh Tue Oct 13 20:27:32 2020 +0000 |
| [ |
| @@ -1,8 +1,8 @@ #!/usr/bin/env bash -VERSION=2.5 +VERSION=2.6 FILETYPES="filetypes.txt" -CONDAPKG="https://anaconda.org/bioconda/openms/2.5.0/download/linux-64/openms-2.5.0-h463af6b_1.tar.bz2" +CONDAPKG="https://anaconda.org/bioconda/openms/2.6.0/download/linux-64/openms-2.6.0-h4afb90d_0.tar.bz2" # import the magic . ./generate-foo.sh @@ -49,7 +49,7 @@ cd - else cd $OPENMSGIT - git pull origin release/$VERSION.0 + git pull origin release/$VERSION.0 cd - fi @@ -59,7 +59,7 @@ if conda env list | grep "$OPENMSENV"; then true else - conda create -y --quiet --override-channels --channel iuc --channel conda-forge --channel bioconda --channel defaults -p $OPENMSENV openms=$VERSION openms-thirdparty=$VERSION openjdk=8.0.192 ctdopts=1.4 lxml + conda create -y --quiet --override-channels --channel iuc --channel conda-forge --channel bioconda --channel defaults -p $OPENMSENV openms=$VERSION openms-thirdparty=$VERSION ctdopts=1.4 lxml # chmod -R u-w $OPENMSENV fi ############################################################################### @@ -88,7 +88,6 @@ git pull origin topic/cdata cd - fi -# export PYTHONPATH=$(pwd)/CTDopts ############################################################################### ## copy all the test data files to test-data @@ -103,21 +102,26 @@ cp -r $OPENMSGIT/share/OpenMS/CHEMISTRY test-data/ cp -r $OPENMSGIT/share/OpenMS/examples/ test-data/ if [[ ! -f test-data/MetaboliteSpectralDB.mzML ]]; then - wget -q https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Tutorials/Data/latest/Example_Data/Metabolomics/databases/MetaboliteSpectralDB.mzML && mv MetaboliteSpectralDB.mzML test-data/ + wget -nc https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Tutorials/Data/latest/Example_Data/Metabolomics/databases/MetaboliteSpectralDB.mzML + mv MetaboliteSpectralDB.mzML test-data/ fi ln -fs TOFCalibration_ref_masses test-data/TOFCalibration_ref_masses.txt ln -fs TOFCalibration_const test-data/TOFCalibration_const.csv if [ ! -d test-data/pepnovo_models/ ]; then - wget http://proteomics.ucsd.edu/Software/PepNovo/PepNovo.20120423.zip - unzip -e PepNovo.20120423.zip -d /tmp/ - mv /tmp/Models test-data/pepnovo_models/ + mkdir -p /tmp/pepnovo + wget -nc http://proteomics.ucsd.edu/Software/PepNovo/PepNovo.20120423.zip + unzip PepNovo.20120423.zip -d /tmp/pepnovo/ + mv /tmp/pepnovo/Models test-data/pepnovo_models/ + rm PepNovo.20120423.zip + rm -rf /tmp/pepnovo fi ############################################################################### ## generate ctd files using the binaries in the conda package ############################################################################### echo "Create CTD files" conda activate $OPENMSENV +rm -rf ctd mkdir -p ctd # TODO because of https://github.com/OpenMS/OpenMS/issues/4641 @@ -175,7 +179,7 @@ echo 'export OMSSA_BINARY="$(dirname $(realpath $(which omssacl)))/omssacl"'>> prepare_test_data.sh echo 'export PERCOLATOR_BINARY="percolator"'>> prepare_test_data.sh echo 'export SIRIUS_BINARY="$(which sirius)"' >> prepare_test_data.sh -echo 'export SPECTRAST_BINARY="spectrast"' >> prepare_test_data.sh +echo 'export SPECTRAST_BINARY="'"$OPENMSGIT"'/THIRDPARTY/Linux/64bit/SpectraST/spectrast"' >> prepare_test_data.sh echo 'export XTANDEM_BINARY="xtandem"' >> prepare_test_data.sh echo 'export THERMORAWFILEPARSER_BINARY="ThermoRawFileParser.exe"' >> prepare_test_data.sh |
| b |
| diff -r 3787addbb8e1 -r 151e4b119c70 tools_blacklist.txt --- a/tools_blacklist.txt Thu Sep 24 09:53:49 2020 +0000 +++ b/tools_blacklist.txt Tue Oct 13 20:27:32 2020 +0000 |
| b |
| @@ -1,5 +1,5 @@ # seems not possible for 2.5 https://github.com/OpenMS/OpenMS/issues/4426 -DigestorMotif +# DigestorMotif # deprecated https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/UTILS_IDDecoyProbability.html # https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/latest/html/a16242.html @@ -12,9 +12,6 @@ # licence? see https://github.com/bioconda/bioconda-recipes/issues/18953 #MSFraggerAdapter -# seems currently unusable https://github.com/OpenMS/OpenMS/pull/4443 -OpenSwathDIAPreScoring - # https://github.com/OpenMS/OpenMS/issues/4550#issuecomment-594065727 ProteomicsLFQ |