| Previous changeset 8:2d655933d65f (2020-12-14) Next changeset 10:b7505ec60b7d (2024-06-14) |
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Commit message:
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3 |
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modified:
SiriusAdapter.xml fill_ctd.py generate-foo.sh macros.xml readme.md test-data.sh |
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added:
fill_ctd_clargs.py |
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removed:
macros_autotest.xml macros_test.xml test-data/spectrast.log |
| b |
| diff -r 2d655933d65f -r 0c27444604dd SiriusAdapter.xml --- a/SiriusAdapter.xml Mon Dec 14 16:53:26 2020 +0000 +++ b/SiriusAdapter.xml Thu Dec 01 19:16:56 2022 +0000 |
| [ |
| b'@@ -1,13 +1,11 @@\n <?xml version=\'1.0\' encoding=\'UTF-8\'?>\n <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->\n <!--Proposed Tool Section: [Utilities]-->\n-<tool id="SiriusAdapter" name="SiriusAdapter" version="@TOOL_VERSION@+galaxy1" profile="20.05">\n+<tool id="SiriusAdapter" name="SiriusAdapter" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">\n <description>Tool for metabolite identification using single and tandem mass spectrometry</description>\n <macros>\n <token name="@EXECUTABLE@">SiriusAdapter</token>\n <import>macros.xml</import>\n- <import>macros_autotest.xml</import>\n- <import>macros_test.xml</import>\n </macros>\n <expand macro="requirements"/>\n <expand macro="stdio"/>\n@@ -16,6 +14,10 @@\n #import re\n \n ## Preprocessing\n+#if $sirius_executable:\n+ mkdir sirius_executable &&\n+ ln -s \'$sirius_executable\' \'sirius_executable/${re.sub("[^\\w\\-_]", "_", $sirius_executable.element_identifier)}.$gxy2omsext($sirius_executable.ext)\' &&\n+#end if\n mkdir in &&\n ln -s \'$in\' \'in/${re.sub("[^\\w\\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)\' &&\n #if $in_featureinfo:\n@@ -38,6 +40,10 @@\n @EXECUTABLE@ -write_ctd ./ &&\n python3 \'$__tool_directory__/fill_ctd.py\' \'@EXECUTABLE@.ctd\' \'$args_json\' \'$hardcoded_json\' &&\n @EXECUTABLE@ -ini @EXECUTABLE@.ctd\n+#if $sirius_executable:\n+ -sirius_executable\n+ \'sirius_executable/${re.sub("[^\\w\\-_]", "_", $sirius_executable.element_identifier)}.$gxy2omsext($sirius_executable.ext)\'\n+#end if\n -in\n \'in/${re.sub("[^\\w\\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)\'\n #if $in_featureinfo:\n@@ -75,81 +81,84 @@\n #end if]]></command>\n <configfiles>\n <inputs name="args_json" data_style="paths"/>\n- <configfile name="hardcoded_json"><![CDATA[{"executable": "\\$(which sirius)", "out_workspace_directory": "__SIRIUS_WORKSPACE__", "log": "log.txt", "threads": "\\${GALAXY_SLOTS:-1}", "no_progress": true, "sirius": {"cores": "\\${GALAXY_SLOTS:-1}"}}]]></configfile>\n+ <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>\n </configfiles>\n <inputs>\n- <param name="in" argument="-in" type="data" format="mzml" optional="false" label="MzML Input file" help=" select mzml data sets(s)"/>\n- <param name="in_featureinfo" argument="-in_featureinfo" type="data" format="featurexml" optional="true" label="FeatureXML input with feature and adduct information" help=" select featurexml data sets(s)"/>\n- <section name="preprocessing" title="Preprocessing" help="" expanded="false">\n- <param name="filter_by_num_masstraces" argument="-preprocessing:filter_by_num_masstraces" type="integer" optional="true" min="1" value="1" label="Features have to have at least x MassTraces" help="To use this parameter feature_only is neccessary"/>\n- <param name="precursor_mz_tolerance" argument="-preprocessing:precursor_mz_tolerance" type="float" optional="true" value="0.005" label="Tolerance window for precursor selection (Feature selection in regard to the precursor)" help=""/>\n- <param name="precursor_mz_tolerance_unit" argument="-preprocessing:precursor_mz_tolerance_unit" display="radio" type="select" optional="false" label="Unit of the precursor_mz_tolerance" help="">\n- <option value="Da" selected="true">Da</option>\n- <option value="ppm">ppm</option>\n- <expand macro="list_string_san"/>\n+ <param argument="-sirius_executable" type="data" format="txt" optional="true" value="sirius" label="The Sirius executable" help="Provide a full or relative path, or make sure it can be found in your PATH environment select txt data sets(s)"/>\n+ <param argument="-in" type="data" format="mzml" optional="false" label="MzML Input file" help=" select mzml data sets(s)"/>\n+ <param argument="-in_featureinfo" type="data" format="featurexml" optional="true" label="Featu'..b'eout" value="100"/>\n+ <param name="no_recalibration" value="false"/>\n+ <param name="profile" value="qtof"/>\n+ <param name="formula" value=""/>\n+ <param name="ions_enforced" value=""/>\n+ <param name="candidates" value="5"/>\n+ <param name="candidates_per_ion" value="-1"/>\n+ <param name="elements_considered" value=""/>\n+ <param name="elements_enforced" value=""/>\n+ <param name="no_isotope_score" value="false"/>\n+ <param name="no_isotope_filter" value="false"/>\n+ <param name="ions_considered" value=""/>\n+ <param name="db" value="all"/>\n+ </section>\n+ <section name="fingerid">\n+ <param name="candidates" value="10"/>\n+ <param name="db" value="BIO"/>\n+ </section>\n+ <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG,out_sirius_FLAG"/>\n+ <output name="ctd_out" ftype="xml">\n+ <assert_contents>\n+ <is_valid_xml/>\n+ </assert_contents>\n+ </output>\n+ </test>\n+ <!-- TOPP_SiriusAdapter_4 -->\n+ <test expect_num_outputs="3">\n+ <section name="adv_opts">\n+ <param name="converter_mode" value="false"/>\n+ <param name="force" value="false"/>\n+ <param name="test" value="true"/>\n+ </section>\n+ <param name="in" value="SiriusAdapter_2_input.mzML"/>\n+ <param name="in_featureinfo" value="SiriusAdapter_2_input.featureXML"/>\n+ <output name="out_sirius" file="SiriusAdapter_4_output.tmp" compare="sim_size" delta_frac="0.7" ftype="mztab"/>\n+ <output name="out_fingerid" file="SiriusAdapter_4_foutput.mzTab" compare="sim_size" delta_frac="0.7" ftype="mztab"/>\n+ <param name="out_project_space" value=""/>\n+ <section name="preprocessing">\n+ <param name="filter_by_num_masstraces" value="1"/>\n+ <param name="precursor_mz_tolerance" value="10.0"/>\n+ <param name="precursor_mz_tolerance_unit" value="ppm"/>\n+ <param name="precursor_rt_tolerance" value="5.0"/>\n+ <param name="isotope_pattern_iterations" value="3"/>\n+ <param name="feature_only" value="false"/>\n+ <param name="no_masstrace_info_isotope_pattern" value="false"/>\n+ </section>\n+ <section name="project">\n+ <param name="processors" value="1"/>\n+ <param name="ignore_formula" value="false"/>\n+ <param name="q" value="false"/>\n+ </section>\n+ <section name="sirius">\n+ <param name="ppm_max" value="10.0"/>\n+ <param name="ppm_max_ms2" value="10.0"/>\n+ <param name="tree_timeout" value="0"/>\n+ <param name="compound_timeout" value="100"/>\n+ <param name="no_recalibration" value="false"/>\n+ <param name="profile" value="qtof"/>\n+ <param name="formula" value=""/>\n+ <param name="ions_enforced" value=""/>\n+ <param name="candidates" value="5"/>\n+ <param name="candidates_per_ion" value="-1"/>\n+ <param name="elements_considered" value=""/>\n+ <param name="elements_enforced" value=""/>\n+ <param name="no_isotope_score" value="false"/>\n+ <param name="no_isotope_filter" value="false"/>\n+ <param name="ions_considered" value=""/>\n+ <param name="db" value="ALL"/>\n+ </section>\n+ <section name="fingerid">\n+ <param name="candidates" value="10"/>\n+ <param name="db" value="BIO"/>\n+ </section>\n+ <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG,out_sirius_FLAG,out_fingerid_FLAG"/>\n+ <output name="ctd_out" ftype="xml">\n+ <assert_contents>\n+ <is_valid_xml/>\n+ </assert_contents>\n+ </output>\n+ </test>\n </tests>\n <help><![CDATA[Tool for metabolite identification using single and tandem mass spectrometry\n \n \n-For more information, visit http://www.openms.de/doxygen/release/2.6.0/html/UTILS_SiriusAdapter.html]]></help>\n+For more information, visit http://www.openms.de/doxygen/release/2.8.0/html/UTILS_SiriusAdapter.html]]></help>\n <expand macro="references"/>\n </tool>\n' |
| b |
| diff -r 2d655933d65f -r 0c27444604dd fill_ctd.py --- a/fill_ctd.py Mon Dec 14 16:53:26 2020 +0000 +++ b/fill_ctd.py Thu Dec 01 19:16:56 2022 +0000 |
| [ |
| @@ -32,7 +32,7 @@ for k, v in e.items(): if (k in d and isinstance(d[k], dict) and isinstance(e[k], collections.abc.Mapping)): mergeDicts(d[k], e[k]) - elif k not in d and not isinstance(e[k], collections.abc.Mapping): + elif k not in d: d[k] = e[k] else: sys.stderr.write("fill_ctd.py: could not merge key %s for %s in %s" % (k, d, e)) @@ -135,9 +135,10 @@ # insert the hc_args into the args mergeDicts(args, hc_args) -if "adv_opts_cond" in args: - args.update(args["adv_opts_cond"]) - del args["adv_opts_cond"] +# put the contents of the advanced options section into the main dict +if "adv_opts" in args: + args.update(args["adv_opts"]) + del args["adv_opts"] # 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" |
| b |
| diff -r 2d655933d65f -r 0c27444604dd fill_ctd_clargs.py --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/fill_ctd_clargs.py Thu Dec 01 19:16:56 2022 +0000 |
| [ |
| @@ -0,0 +1,70 @@ +#!/usr/bin/env python3 + +import operator +from argparse import ArgumentParser +from functools import reduce # forward compatibility for Python 3 +from io import StringIO + +from CTDopts.CTDopts import ( + _Null, + CTDModel, + ModelTypeError, + Parameters +) + + +def getFromDict(dataDict, mapList): + return reduce(operator.getitem, mapList, dataDict) + + +def setInDict(dataDict, mapList, value): + getFromDict(dataDict, mapList[:-1])[mapList[-1]] = value + + +if __name__ == "__main__": + # note add_help=False since otherwise arguments starting with -h will + # trigger an error (despite allow_abbreviate) + parser = ArgumentParser(prog="fill_ctd_clargs", + description="fill command line arguments" + "into a CTD file and write the CTD file to stdout", + add_help=False, allow_abbrev=False) + parser.add_argument("--ini_file", dest="ini_file", help="input ini file", + metavar='INI', default=None, required=True) + parser.add_argument("--ctd_file", dest="ctd_file", help="input ctd file" + "if given then optional parameters from the ini file" + "will be filled with the defaults from this CTD file", + metavar='CTD', default=None, required=False) + args, cliargs = parser.parse_known_args() + + # load CTDModel + ini_model = None + try: + ini_model = CTDModel(from_file=args.ini_file) + except ModelTypeError: + pass + try: + ini_model = Parameters(from_file=args.ini_file) + except ModelTypeError: + pass + assert ini_model is not None, "Could not parse %s, seems to be no CTD/PARAMS" % (args.ini_file) + + # get a dictionary of the ctd arguments where the values of the parameters + # given on the command line are overwritten + ini_values = ini_model.parse_cl_args(cl_args=cliargs, ignore_required=True) + + if args.ctd_file: + ctd_model = CTDModel(from_file=args.ctd_file) + ctd_values = ctd_model.get_defaults() + for param in ini_model.get_parameters(): + if not param.required and (param.default is None or type(param.default) is _Null): + lineage = param.get_lineage(name_only=True) + try: + default = getFromDict(ctd_values, lineage) + except KeyError: + continue + setInDict(ini_values, lineage, default) + + # write the ctd with the values taken from the dictionary + out = StringIO() + ctd_tree = ini_model.write_ctd(out, ini_values) + print(out.getvalue()) |
| b |
| diff -r 2d655933d65f -r 0c27444604dd generate-foo.sh --- a/generate-foo.sh Mon Dec 14 16:53:26 2020 +0000 +++ b/generate-foo.sh Thu Dec 01 19:16:56 2022 +0000 |
| [ |
| b'@@ -8,17 +8,15 @@\n \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+ # - OpenSwathMzMLFileCacher with -convert_back argument 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 # - 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+ # - SiriusAdapter_4 depends on online service which may timeout .. so keep disabled https://github.com/OpenMS/OpenMS/pull/5010\n+ # - SiriusAdapter_10 should work in >2.8 https://github.com/OpenMS/OpenMS/issues/5869\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@@ -26,19 +24,9 @@\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-# grep -v \'FileFilter.*-spectra:select_polarity ""\' |\n-# grep -v \'MassTraceExtractor_2.ini \' |\n-# grep -v "FileMerger_6_input2.mzML.*FileMerger_6_input2.mzML" |\n-# grep -v "IDMerger_1_input1.idXML.*IDMerger_1_input1.idXML" |\n-# grep -v "degenerated_empty.idXML.*degenerated_empty.idXML" |\n-# grep -v "FeatureLinkerUnlabeledKD_1_output.consensusXML.*FeatureLinkerUnlabeledKD_1_output.consensusXML" |\n-# grep -v "FeatureLinkerUnlabeledQT_1_output.consensusXML.*FeatureLinkerUnlabeledQT_1_output.consensusXML" |\n+ sed \'s/\\("TOPP_SiriusAdapter_4".*\\)-sirius:database all\\(.*\\)/\\1-sirius:database pubchem\\2/\' |\n+ grep -v \'"TOPP_SiriusAdapter_10"\')\n \n # 1st part is a dirty hack to join lines containing a single function call, e.g.\n # addtest(....\n@@ -50,6 +38,7 @@\n # >&2 echo $line\n test_id=$(echo "$line" | cut -d" " -f 1)\n tool_id=$(echo "$line" | cut -d" " -f 2)\n+ # >&2 echo "test_id $test_id"\n if [[ $test_id =~ _out_?[0-9]? ]]; then\n >&2 echo " skip $test_id $line"\n continue\n@@ -67,7 +56,7 @@\n tes=" <test>\\n"\n line=$(fix_tmp_files "$line")\n line=$(unique_files "$line")\n- # >&2 echo $line\n+ # >&2 echo LINE $line\n #if there is an ini file then we use this to generate the test\n #otherwise the ctd file is used\n #other command line parameters are inserted later into this xml\n@@ -77,19 +66,23 @@\n else\n ini="ctd/$tool_id.ctd"\n fi\n+ # >&2 echo "========================================================"\n+ # >&2 echo "USING ini $ini"\n cli=$(echo $line |cut -d" " -f3- | sed \'s/-ini [^ ]\\+//\')\n \n ctdtmp=$(mktemp)\n- #echo python3 fill_ctd_clargs.py --ctd $ini $cli\n'..b'SION --test-only --test-unsniffable csv tsv txt dta dta2d edta mrm splib > /dev/null\n+ # >&2 echo CTDConverter galaxy -i $ctdtmp -o $testtmp -s aux/tools_blacklist.txt -f "$FILETYPES" -m macros.xml -t tool.conf -p aux/hardcoded_params.json --tool-version $VERSION --test-only --test-unsniffable csv tsv txt dta dta2d edta mrm splib --test-condition "compare=sim_size" "delta_frac=0.7"\n+ CTDConverter galaxy -i $ctdtmp -o $testtmp -s aux/tools_blacklist.txt -f "$FILETYPES" -m macros.xml -t tool.conf -p aux/hardcoded_params.json --tool-version $VERSION --test-only --test-unsniffable csv tsv txt dta dta2d edta mrm splib --test-condition "compare=sim_size" "delta_frac=0.7" > /dev/null\n+ echo "<!-- $test_id -->"\n cat $testtmp | grep -v \'<output.*file=""\' # | grep -v \'CHEMISTRY/\'\n- rm $ctdtmp $testtmp\n+\n+ rm "$ctdtmp" "$testtmp"\n \n #> /dev/null\n \n@@ -130,23 +123,23 @@\n #(e.g. for prepare_test_data, e.g. CLI expects csv but test file is txt)\n #this function replaces the tmp file by the expected file. \n function fix_tmp_files {\n-# >&2 echo "FIX $line"\n+ # >&2 echo "FIX $line"\n ret=""\n for a in $@; do\n- if [[ ! $a =~ .tmp$ ]]; then\n+ # >&2 echo " a "$a\n+ if [[ ! $a =~ .tmp$ ]] && [[ ! $a =~ _tmp_ ]]; then\n ret="$ret $a"\n continue\n fi\n-# >&2 echo " a "$a\n- g=$(cat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake | awk \'{printf("%s@NEWLINE@", $0)}\' | sed \'s/)@NEWLINE@/)\\n/g\' | sed \'s/@NEWLINE@/ /g\' | grep \'\\${DIFF}.*\'"$a")\n-# >&2 echo " g "$g\n- in1=$(sed \'s/.*-in1 \\([^ ]\\+\\).*/\\1/\' <<<$g)\n+ diff_line=$(cat $OPENMSGIT/src/tests/topp/CMakeLists.txt $OPENMSGIT/src/tests/topp/THIRDPARTY/third_party_tests.cmake | awk \'{printf("%s@NEWLINE@", $0)}\' | sed \'s/)@NEWLINE@/)\\n/g\' | sed \'s/@NEWLINE@/ /g\' | grep \'\\${DIFF}.*\'"$a")\n+ # >&2 echo " diff_line "$diff_line\n+ in1=$(sed \'s/.*-in1 \\([^ ]\\+\\).*/\\1/\' <<<$diff_line)\n # >&2 echo " in1 "$in1\n if [[ "$a" != "$in1" ]]; then\n ret="$ret $a"\n continue\n fi\n- in2=$(sed \'s/.*-in2 \\([^ ]\\+\\).*/\\1/\' <<<$g)\n+ in2=$(sed \'s/.*-in2 \\([^ ]\\+\\).*/\\1/\' <<<$diff_line)\n in2=$(basename $in2 | sed \'s/)$//\')\n # >&2 echo " in2 "$in2\n if [[ -f "test-data/$in2" ]]; then\n@@ -176,11 +169,11 @@\n fi\n ln -f -s $in1 test-data/$in2\n done\n- for i in test-data/*.tmp\n- do\n+ \n+ find test-data/ -name "*.tmp" -print0 | \n+ while IFS= read -r -d \'\' i; do \n if [ ! -e test-data/$(basename $i .tmp) ]; then\n ln -s $(basename $i) test-data/$(basename $i .tmp)\n- #ln -s $(basename $i) test-data/$(basename $i .tmp)\n else\n ln -fs $(basename $i) test-data/$(basename $i .tmp)\n fi\n@@ -194,14 +187,14 @@\n # id=$1\n # | egrep -i "$id\\_.*[0-9]+(_prepare\\"|_convert)?"\n \n-# TODO SiriusAdapter https://github.com/OpenMS/OpenMS/pull/5010\n+ # TODO SiriusAdapter depends on online service which may timeout .. so keep disabled 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@${TMP_RIP_PATH}@dummy2.tmp@g\'|\n+ sed \'s@${TMP_RIP_PATH}@./@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' |
| b |
| diff -r 2d655933d65f -r 0c27444604dd macros.xml --- a/macros.xml Mon Dec 14 16:53:26 2020 +0000 +++ b/macros.xml Thu Dec 01 19:16:56 2022 +0000 |
| [ |
| @@ -3,14 +3,15 @@ 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@">2.6</token> - <token name="@GALAXY_VERSION@">0</token> + <token name="@TOOL_VERSION@">2.8</token> + <token name="@VERSION_SUFFIX@">0</token> <xml name="requirements"> <requirements> <requirement type="package" version="@TOOL_VERSION@">openms</requirement> <requirement type="package" version="@TOOL_VERSION@">openms-thirdparty</requirement> - <!-- makeblastdb for OMSSAAdapter --> - <requirement type="package" version="2.9.0">blast</requirement> + <!-- omssa (which has been excluded from 3rdparty) and makeblastdb for OMSSAAdapter --> + <requirement type="package" version="2.1.9">omssa</requirement> + <requirement type="package" version="2.13.0">blast</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>--> @@ -33,23 +34,15 @@ </citations> </xml> <xml name="adv_opts_macro"> - <conditional name="adv_opts_cond"> - <param name="adv_opts_selector" type="select" label="Advanced Options"> - <option value="basic" selected="True">Hide Advanced Options</option> - <option value="advanced">Show Advanced Options</option> - </param> - <when value="basic"/> - <when value="advanced"> - <yield/> - </when> - </conditional> + <section name="adv_opts" title="Advanced Options" expanded="false"> + <yield/> + </section> </xml> <!-- sanitizers and validators --> - <xml name="list_string_val"> - <validator type="regex" message="parameter must not start with $">^[^$]</validator> - - <validator type="regex" message="a space separated list of string is needed (strings that contain spaces can be quoted with ")">^ *((?:\"[^\"]*\" +)|(?:[^ \"]+ +))*((?:\"[^\"]*\")|(?:[^ \"]+)) *$</validator> + <xml name="list_string_val" token_name=""> + <validator type="regex" message="parameter @NAME@: must not start with $">^[^$]</validator> + <validator type="regex" message="parameter @NAME@: a space separated list of string is needed (strings that contain spaces can be quoted with ")">^ *((?:\"[^\"]*\" +)|(?:[^ \"]+ +))*((?:\"[^\"]*\")|(?:[^ \"]+)) *$</validator> </xml> <xml name="list_string_san"> <sanitizer> @@ -65,8 +58,8 @@ </valid> </sanitizer> </xml> - <xml name="list_float_valsan"> - <validator type="regex" message="a space separated list of float values is required">^ *[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?( *[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)* *$</validator> + <xml name="list_float_valsan" token_name=""> + <validator type="regex" message="parameter @NAME@: a space separated list of float values is required">^ *[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?( *[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?)* *$</validator> <yield/> <sanitizer> <valid initial="string.digits"> @@ -79,8 +72,8 @@ </valid> </sanitizer> </xml> - <xml name="list_integer_valsan"> - <validator type="regex" message="a space separated list of integer values is required">^ *[+-]?[0-9]+( *[+-]?[0-9]+)* *$</validator> + <xml name="list_integer_valsan" token_name=""> + <validator type="regex" message="parameter @NAME@: a space separated list of integer values is required">^ *[+-]?[0-9]+( *[+-]?[0-9]+)* *$</validator> <yield/> <sanitizer> <valid initial="string.digits"> @@ -120,11 +113,11 @@ </token> <token name="@EXT_FOO@"><![CDATA[#def oms2gxyext(o) - #set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xml'} + #set m={'txt': 'txt', 'tsv': 'tabular', 'bioml': 'xml', 'consensusXML': 'consensusxml', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fa': 'fasta', 'fas': 'fasta', 'fasta': 'fasta', 'FASTA': 'fasta', 'featureXML': 'featurexml', 'featurexml': 'featurexml', 'html': 'html', 'HTML': 'html', 'idXML': 'idxml', 'json': 'json', 'kroenik': 'kroenik', 'mascotXML': 'mascotxml', 'mgf': 'mgf', 'mrm': 'mrm', 'ms': 'sirius.ms', 'ms2': 'ms2', 'msp': 'msp', 'mzData': 'mzdata', 'mzid': 'mzid', 'mzML': 'mzml', 'mzml': 'mzml', 'mzq': 'mzq', 'mzQC': 'mzqc', 'mzTab': 'mztab', 'mzXML': 'mzxml', 'novor': 'txt', 'obo': 'obo', 'oms': 'sqlite', 'omssaXML': 'idxml', 'osw': 'osw', 'OSW': 'osw', 'params': 'txt', 'paramXML': 'paramxml', 'peplist': 'peplist', 'pep.xml': 'pepxml', 'pepXML': 'pepxml', 'png': 'png', 'PNG': 'png', 'protXML': 'protxml', 'psms': 'psms', 'pqp': 'pqp', 'qcML': 'qcml', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqMass': 'sqmass', 'tandem.xml': 'tandem', 'trafoXML': 'trafoxml', 'traML': 'traml', 'TraML': 'traml', 'tab': 'tabular', 'raw': 'thermo.raw', 'xls': 'tsv', 'XML': 'xml', 'xml': 'xml', 'xquest.xml': 'xquest.xml', 'xsd': 'xml'} #return m[o] #end def #def gxy2omsext(g) - #set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml'} + #set m={'txt': 'txt', 'tabular': 'tsv', 'xml': 'bioml', 'consensusxml': 'consensusXML', 'csv': 'csv', 'dta': 'dta', 'dta2d': 'dta2d', 'edta': 'edta', 'fasta': 'fa', 'featurexml': 'featureXML', 'html': 'html', 'idxml': 'idXML', 'json': 'json', 'kroenik': 'kroenik', 'mascotxml': 'mascotXML', 'mgf': 'mgf', 'mrm': 'mrm', 'sirius.ms': 'ms', 'ms2': 'ms2', 'msp': 'msp', 'mzdata': 'mzData', 'mzid': 'mzid', 'mzml': 'mzML', 'mzq': 'mzq', 'mzqc': 'mzQC', 'mztab': 'mzTab', 'mzxml': 'mzXML', 'obo': 'obo', 'sqlite': 'oms', 'osw': 'osw', 'paramxml': 'paramXML', 'peff': 'fasta', 'peplist': 'peplist', 'pepxml': 'pep.xml', 'png': 'png', 'protxml': 'protXML', 'psms': 'psms', 'pqp': 'pqp', 'qcml': 'qcML', 'spec.xml': 'spec.xml', 'splib': 'splib', 'sqmass': 'sqMass', 'tandem': 'tandem.xml', 'trafoxml': 'trafoXML', 'traml': 'traML', 'thermo.raw': 'raw', 'tsv': 'xls', 'xquest.xml': 'xquest.xml'} #return m[g] #end def ]]></token></macros> |
| b |
| diff -r 2d655933d65f -r 0c27444604dd macros_autotest.xml --- a/macros_autotest.xml Mon Dec 14 16:53:26 2020 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,27189 +0,0 @@\n-<?xml version=\'1.0\' encoding=\'UTF-8\'?>\n-<macros>\n- <xml name="autotest_AccurateMassSearch">\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="ConsensusMapNormalizer_input.consensusXML"/>\n- <output name="out" file="AccurateMassSearch_1_output.tmp.mzTab" compare="sim_size" delta="5700" ftype="mztab"/>\n- <param name="positive_adducts" value="CHEMISTRY/PositiveAdducts.tsv" ftype="tabular"/>\n- <param name="negative_adducts" value="CHEMISTRY/NegativeAdducts.tsv" ftype="tabular"/>\n- <section name="db">\n- <param name="mapping" value="CHEMISTRY/HMDBMappingFile.tsv" ftype="tabular"/>\n- <param name="struct" value="CHEMISTRY/HMDB2StructMapping.tsv" ftype="tabular"/>\n- </section>\n- <section name="algorithm">\n- <param name="mass_error_value" value="5.0"/>\n- <param name="mass_error_unit" value="ppm"/>\n- <param name="ionization_mode" value="positive"/>\n- <param name="isotopic_similarity" value="false"/>\n- <param name="use_feature_adducts" value="false"/>\n- <param name="keep_unidentified_masses" value="false"/>\n- <section name="mzTab">\n- <param name="exportIsotopeIntensities" value="false"/>\n- </section>\n- </section>\n- <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG"/>\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"/>\n- <param name="test" value="true"/>\n- </conditional>\n- <param name="in" value="AccurateMassSearch_2_input.featureXML"/>\n- <output name="out" file="AccurateMassSearch_2_output.tmp.mzTab" compare="sim_size" delta="5700" ftype="mztab"/>\n- <output name="out_annotation" file="AccurateMassSearch_2_output.tmp.featureXML" compare="sim_size" delta="5700" ftype="featurexml"/>\n- <param name="positive_adducts" value="AMS_PositiveAdducts.tsv" ftype="tabular"/>\n- <param name="negative_adducts" value="AMS_NegativeAdducts.tsv" ftype="tabular"/>\n- <section name="db">\n- <param name="mapping" value="AMS_test_Mapping.tsv" ftype="tabular"/>\n- <param name="struct" value="AMS_test_Struct.tsv" ftype="tabular"/>\n- </section>\n- <section name="algorithm">\n- <param name="mass_error_value" value="5.0"/>\n- <param name="mass_error_unit" value="ppm"/>\n- <param name="ionization_mode" value="positive"/>\n- <param name="isotopic_similarity" value="false"/>\n- <param name="use_feature_adducts" value="false"/>\n- <param name="keep_unidentified_masses" value="false"/>\n- <section name="mzTab">\n- <param name="exportIsotopeIntensities" value="true"/>\n- </section>\n- </section>\n- <param name="OPTIONAL_OUTPUTS" value="ctd_out_FLAG,out_annotation_FLAG"/>\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"/>\n- <param name="test" value="true"/>\n- </conditional>\n- <param name="in" value="AccurateMassSearch_2_input.featureXML"/>\n- <output name="out" file="AccurateMassSearch_3_output.tmp.mzTab" compare="sim_size" delta="5700" ftype="mztab"/>\n- <output name="out_annotation" file="AccurateMassSearch_2_output.tmp.featureXML" compare="sim_size" delta="5700" ftype="featurexml"/>\n- <param name'..b' 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- <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_2_out.idXML" compare="sim_size" delta="5700" ftype="idxml"/>\n- <param name="database" value="proteins.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="valid"/>\n- <param name="max_valid_expect" value="1e-14"/>\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- <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_InspectAdapter"/><xml name="autotest_InclusionExclusionListCreator"/><xml name="autotest_ProteomicsLFQ"/><xml name="autotest_RTPredict"/><xml name="autotest_PTPredict"/><xml name="autotest_IDDecoyProbability"/></macros>\n' |
| b |
| diff -r 2d655933d65f -r 0c27444604dd macros_test.xml --- a/macros_test.xml Mon Dec 14 16:53:26 2020 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| b'@@ -1,553 +0,0 @@\n-<?xml version=\'1.0\' encoding=\'UTF-8\'?>\n-<macros>\n- \n-<!-- a copy of a FileConverter test without the advanced options used\n- in order to check if this works (all other tests enable advanced) -->\n-<xml name="manutest_FileConverter">\n-<test expect_num_outputs="1">\n- <param name="in" value="FileConverter_1_input.mzData"/>\n- <output name="out" file="FileConverter_1_output.mzML" compare="sim_size" delta="5700" ftype="mzml"/>\n- <param name="out_type" value="mzML"/>\n-</test>\n-</xml>\n-<!-- tests contributed by the galaxyproteomics community -->\n-<xml name="manutest_ClusterMassTracesByPrecursor">\n- <test expect_num_outputs="1"><!-- test with arbitarily chosen consensusXML -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in_ms1" ftype="consensusxml" value="ConsensusMapNormalizer_input.consensusXML"/>\n- <param name="in_swath" ftype="consensusxml" value="ConsensusMapNormalizer_input.consensusXML"/>\n- <output name="out" ftype="mzml" value="ClusterMassTracesByPrecursor.mzml"/>\n- </test>\n-</xml>\n-<xml name="manutest_ClusterMassTraces"> \n- <test expect_num_outputs="1"><!-- test with arbitarily chosen consensusXML -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in" ftype="consensusxml" value="ConsensusMapNormalizer_input.consensusXML"/>\n- <output name="out" ftype="mzml" value="ClusterMassTraces.mzml"/>\n- </test>\n-</xml>\n-<xml name="manutest_CVInspector">\n- <!-- test with https://raw.githubusercontent.com/HUPO-PSI/mzIdentML/master/cv/XLMOD.obo listed here https://www.psidev.info/groups/controlled-vocabularies, mapping file from share/OpenMS/MAPPING/ms-mapping.xml, see currently not working, see: https://github.com/OpenMS/OpenMS/pull/4425 -->\n- <test expect_num_outputs="1">\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="cv_files" ftype="obo" value="CHEMISTRY/XLMOD.obo"/>\n- <param name="cv_names" value="XLMOD"/>\n- <param name="mapping_file" value="MAPPING/ms-mapping.xml"/>\n- <param name="OPTIONAL_OUTPUTS" value="html_FLAG"/>\n- <output name="html" ftype="html" value="CVInspector.html"/>\n- </test>\n-</xml>\n-<xml name="manutest_DeMeanderize">\n- <test expect_num_outputs="1"><!-- test with the output of a MSsimulator output generated by a test below -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in" ftype="mzml" value="MSsimulator_MALDI.mzml"/>\n-\t<output name="out" ftype="mzml" value="DeMeanderize.mzml"/>\n- </test>\n-</xml>\n-<xml name="manutest_Digestor">\n- <test expect_num_outputs="1"><!-- just using some random fasta, in contrast to DigestorMotif idXML/fasta output possible, testing for the non-default fasta option -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in" ftype="fasta" value="random.fa"/>\n- <output name="out" ftype="fasta" value="Digestor.fasta"/>\n- <param name="out_type" value="fasta"/>\n- </test>\n-</xml>\n-<xml name="manutest_EICExtractor">\n- <test expect_num_outputs="1"><!-- just using some random test data -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in" value="spectra.mzML"/>\n- <param name="pos" ftype="edta" value="FileConverter_10_input.edta"/>\n- <output name="out" ftype="csv" value="EICExtractor.csv" lines_diff="2"/>\n- </test>\n-</xml>\n-<xml name="manutest_ERPairFinder">\n- <!-- TODO -->\n-</xml>\n-<xml name="manutest_FeatureFinderIsotopeWavelet">\n- <test expect_num_outputs="1"><!--just use the input of another FeatureFinder -->\n- <param name="adv_opts_selector" value="advanced"/>\n- <param name="adv_opts_cond|test" value="true"/>\n- <param name="in" value="FeatureFin'..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 2d655933d65f -r 0c27444604dd readme.md --- a/readme.md Mon Dec 14 16:53:26 2020 +0000 +++ b/readme.md Thu Dec 01 19:16:56 2022 +0000 |
| b |
| @@ -74,10 +74,15 @@ 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: |
| b |
| diff -r 2d655933d65f -r 0c27444604dd test-data.sh --- a/test-data.sh Mon Dec 14 16:53:26 2020 +0000 +++ b/test-data.sh Thu Dec 01 19:16:56 2022 +0000 |
| [ |
| b'@@ -1,22 +1,25 @@\n #!/usr/bin/env bash\n \n-VERSION=2.6\n-FILETYPES="filetypes.txt"\n-CONDAPKG="https://anaconda.org/bioconda/openms/2.6.0/download/linux-64/openms-2.6.0-h4afb90d_0.tar.bz2"\n+VERSION=2.8\n+FILETYPES="aux/filetypes.txt"\n+CONDAPKG="https://anaconda.org/bioconda/openms/2.8.0/download/linux-64/openms-2.8.0-h7ca0330_0.tar.bz2"\n \n # import the magic\n . ./generate-foo.sh\n \n # install conda\n if [ -z "$tmp" ]; then\n-\ttmp=$(mktemp -d)\n-\tcreated="yes"\n+ tmp=$(mktemp -d)\n+ created="yes"\n fi\n \n export OPENMSGIT="$tmp/OpenMS$VERSION.0-git"\n export OPENMSPKG="$tmp/OpenMS$VERSION-pkg/"\n-export OPENMSENV="$tmp/OpenMS$VERSION-env"\n-export CTDCONVERTER="$tmp/CTDConverter"\n+export OPENMSENV="OpenMS$VERSION-env"\n+\n+if [ -z "$CTDCONVERTER" ]; then\n+ export CTDCONVERTER="$tmp/CTDConverter"\n+fi\n \n if [[ -z "$1" ]]; then\n \tautotests="/dev/null"\n@@ -25,11 +28,11 @@\n fi\n \n if type conda > /dev/null; then \n-\ttrue\n+ true\n else\n-\twget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh\n-\tbash Miniconda3-latest-Linux-x86_64.sh -b -p "$tmp/miniconda"\n-\tsource "$tmp/miniconda/bin/activate"\n+ wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh\n+ bash Miniconda3-latest-Linux-x86_64.sh -b -p "$tmp/miniconda"\n+ source "$tmp/miniconda/bin/activate"\n fi\n eval "$(conda shell.bash hook)"\n \n@@ -42,24 +45,27 @@\n \n echo "Clone OpenMS $VERSION sources"\n if [[ ! -d $OPENMSGIT ]]; then\n-\tgit clone -b release/$VERSION.0 https://github.com/OpenMS/OpenMS.git $OPENMSGIT\n-\tcd $OPENMSGIT\n-\tgit submodule init\n-\tgit submodule update\n-\tcd -\n+ # TODO >2.8 reenable original release branch .. also in else branch\n+ # the plus branch contains commits from https://github.com/OpenMS/OpenMS/pull/5920 and https://github.com/OpenMS/OpenMS/pull/5917\n+ # git clone -b release/$VERSION.0 https://github.com/OpenMS/OpenMS.git $OPENMSGIT\n+ git clone -b release/$VERSION.0-plus https://github.com/bernt-matthias/OpenMS.git $OPENMSGIT\n+ cd $OPENMSGIT\n+ git submodule init\n+ git submodule update\n+ cd -\n else\n-\tcd $OPENMSGIT\n-\tgit pull origin release/$VERSION.0\n-\tcd -\n+ cd $OPENMSGIT\n+ git pull origin release/$VERSION.0-plus\n+ cd -\n fi\n \n echo "Create OpenMS $VERSION conda env"\n # TODO currently add lxml (needed by CTDConverter)\n # TODO for some reason a to recent openjdk is used\n if conda env list | grep "$OPENMSENV"; then\n-\ttrue\n+ true\n else\n-\tconda 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\n+ conda create -y --quiet --override-channels --channel iuc --channel conda-forge --channel bioconda --channel defaults -n $OPENMSENV openms=$VERSION openms-thirdparty=$VERSION omssa=2.1.9 ctdopts=1.5 lxml\n # chmod -R u-w $OPENMSENV \n fi\n ###############################################################################\n@@ -69,10 +75,10 @@\n echo "Download OpenMS $VERSION package $CONDAPKG"\n \n if [[ ! -d $OPENMSPKG ]]; then\n-\tmkdir $OPENMSPKG\n-\twget -q -P $OPENMSPKG/ "$CONDAPKG"\n-\ttar -xf $OPENMSPKG/"$(basename $CONDAPKG)" -C $OPENMSPKG/\n-\trm $OPENMSPKG/"$(basename $CONDAPKG)"\n+ mkdir $OPENMSPKG\n+ wget -q -P $OPENMSPKG/ "$CONDAPKG"\n+ tar -xf $OPENMSPKG/"$(basename $CONDAPKG)" -C $OPENMSPKG/\n+ rm $OPENMSPKG/"$(basename $CONDAPKG)"\n fi\n \n ###############################################################################\n@@ -81,40 +87,46 @@\n ###############################################################################\n echo "Clone CTDConverter"\n if [[ ! -d $CTDCONVERTER ]]; then\n-\t#git clone https://github.com/WorkflowConversion/CTDConverter.git CTDConverter\n-\tgit clone -b topic/cdata https://github.com/bernt-matthias/CTDConverter.git $CTDCONVERTER\n+ #git clone https://github.com/WorkflowConversion/CTDConverter.git CTDConverter\n+ git clone -b topic/fix-selects2 https://github.com/bernt-matthias/CTDConverter.git $CTDCONVERTER\n else\n-\tcd $CTDCONVERTER\n-\tgi'..b'*/\\([^/]\\+\\).xml$@\\1@\' | tr \'\\n\' \'|\' | sed \'s/|$//\')\n+## else\n+## REX=".*"\n+## fi\n+## echo REX $REX\n+## cat tmp_test_data.sh | egrep "($REX)" >> prepare_test_data.sh\n+## rm tmp_test_data.sh\n \n echo "Execute test shell script"\n chmod u+x prepare_test_data.sh\n@@ -204,14 +212,13 @@\n cd - || exit\n \n \n-###############################################################################\n-## create/update test data for the manually generated tests\n-## - run convert once with the manual tests only and \n-## - update test-data (needs to run 2x)\n-###############################################################################\n+# ###############################################################################\n+# ## create/update test data for the manually generated tests\n+# ## - run convert once with the manual tests only and \n+# ## - update test-data (needs to run 2x)\n+# ###############################################################################\n echo "Execute test shell script for manually curated tests"\n chmod u+x prepare_test_data_manual.sh\n-\n cd ./test-data || exit\n ../prepare_test_data_manual.sh\n cd - || exit\n@@ -220,22 +227,28 @@\n ###############################################################################\n ## auto generate tests\n ###############################################################################\n+\n echo "Write test macros to $autotests"\n echo "<macros>" > "$autotests"\n-for i in $(ls *xml |grep -v macros)\n+\n+for i in $(ls ctd/*ctd)\n do\n-\tb=$(basename "$i" .xml)\n-\tget_tests2 "$b" >> "$autotests"\n+ b=$(basename "$i" .ctd)\n+ get_tests2 "$b" >> "$autotests"\n done\n echo "</macros>" >> "$autotests"\n \n-echo "Create test data links"\n-link_tmp_files\n+# echo "Create test data links"\n+# Breaks DecoyDatabase\n+# link_tmp_files\n \n # tests for tools using output_prefix parameters can not be auto generated\n # hence we output the tests for manual curation in macros_test.xml\n # and remove them from the autotests\n-# -> OpenSwathFileSplitter IDRipper MzMLSplitter\n+# -> OpenSwathFileSplitter IDRipper MzMLSplitter SeedListGenerator\n+# TODO reevaluate in >2.8 \n+# - https://github.com/OpenMS/OpenMS/pull/5873\n+# - https://github.com/OpenMS/OpenMS/pull/5912\n #\n # Furthermore we remove tests for tools without binaries in conda\n # -> MSFragger MaRaClusterAdapter NovorAdapter \n@@ -243,23 +256,23 @@\n # not able to specify composite test data \n # -> SpectraSTSearchAdapter \n if [[ ! -z "$1" ]]; then\n-\techo "" > macros_discarded_auto.xml\n-\tfor i in OpenSwathFileSplitter IDRipper MzMLSplitter MSFraggerAdapter MaRaClusterAdapter NovorAdapter SpectraSTSearchAdapter\n-\tdo\n-\t\techo "<xml name=\\"manutest_$i\\">" >> macros_discarded_auto.xml\n-\t\txmlstarlet sel -t -c "/macros/xml[@name=\'autotest_$i\']/test" macros_autotest.xml >> macros_discarded_auto.xml\n-\t\techo "</xml>" >> macros_discarded_auto.xml\n-\t\txmlstarlet ed -d "/macros/xml[@name=\'autotest_$i\']/test" macros_autotest.xml > tmp\n-\t\tmv tmp macros_autotest.xml\n-\tdone\n-\t>&2 echo "discarded autogenerated macros for curation in macros_discarded_auto.xml"\n+ echo "" > macros_discarded_auto.xml\n+ for i in OpenSwathFileSplitter IDRipper MzMLSplitter SeedListGenerator MSFraggerAdapter MaRaClusterAdapter NovorAdapter SpectraSTSearchAdapter\n+ do\n+ echo "<xml name=\\"manutest_$i\\">" >> macros_discarded_auto.xml\n+ xmlstarlet sel -t -c "/macros/xml[@name=\'autotest_$i\']/test" macros_autotest.xml >> macros_discarded_auto.xml\n+ echo "</xml>" >> macros_discarded_auto.xml\n+ xmlstarlet ed -d "/macros/xml[@name=\'autotest_$i\']/test" macros_autotest.xml > tmp\n+ mv tmp macros_autotest.xml\n+ done\n+ >&2 echo "discarded autogenerated macros for curation in macros_discarded_auto.xml"\n fi\n conda deactivate\n \n ## remove broken symlinks in test-data\n find test-data/ -xtype l -delete\n \n-# if [ ! -z "$created" ]; then\n-# \techo "Removing temporary directory"\n-# \trm -rf "$tmp"\n-# fi\n+if [ ! -z "$created" ]; then\n+ echo "Removing temporary directory"\n+ rm -rf "$tmp"\n+fi\n' |
| b |
| diff -r 2d655933d65f -r 0c27444604dd test-data/spectrast.log --- a/test-data/spectrast.log Mon Dec 14 16:53:26 2020 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| @@ -1,22 +0,0 @@ -START: (Sun Dec 13 17:22:43 2020) /tmp/openms-stuff//OpenMS2.6.0-git/THIRDPARTY/Linux/64bit/SpectraST/spectrast -s -sM3 -sLtestLib.splib -sP! -sA! -sz! -sEpepXML -sO/tmp SpectrastAdapter_1_hack.mzML -GENERAL: File offset size is 8 bytes. Big library supported. -GENERAL: Pointer size is 8 bytes. -MZXML SEARCH: Sorted query spectra in "SpectrastAdapter_1_hack.mzML" by precursor m/z -MZXML SEARCH: Searched "SpectrastAdapter_1_hack.mzML" (Max 3 scans; 3 searched, 0 likely good; 0 failed filter; 0 missing; 0 MS1) -MZXML SEARCH: Searched 1 files total (Max 3 scans; 3 searched, 0 likely good; 0 failed filter; 0 missing; 0 MS1) -SEARCH STATS: Breakdown: +1 = 0 ; +2 = 0 ; +3 = 0 ; +4 = 0 ; +5 = 0 ; -PERFORMANCE: Total Run Time = 0 seconds. Total Number of Searches Performed = 3. Run Time per Search = 0 seconds.. - -END: (Sun Dec 13 17:22:43 2020) /tmp/openms-stuff//OpenMS2.6.0-git/THIRDPARTY/Linux/64bit/SpectraST/spectrast -s -sM3 -sLtestLib.splib -sP! -sA! -sz! -sEpepXML -sO/tmp SpectrastAdapter_1_hack.mzML -========== -START: (Sun Dec 13 17:22:43 2020) /tmp/openms-stuff//OpenMS2.6.0-git/THIRDPARTY/Linux/64bit/SpectraST/spectrast -s -sM3 -sLtestLib.splib -sP! -sA! -sz! -sEtsv -sO/tmp SpectrastAdapter_1_hack.mzML -GENERAL: File offset size is 8 bytes. Big library supported. -GENERAL: Pointer size is 8 bytes. -MZXML SEARCH: Sorted query spectra in "SpectrastAdapter_1_hack.mzML" by precursor m/z -MZXML SEARCH: Searched "SpectrastAdapter_1_hack.mzML" (Max 3 scans; 3 searched, 0 likely good; 0 failed filter; 0 missing; 0 MS1) -MZXML SEARCH: Searched 1 files total (Max 3 scans; 3 searched, 0 likely good; 0 failed filter; 0 missing; 0 MS1) -SEARCH STATS: Breakdown: +1 = 0 ; +2 = 0 ; +3 = 0 ; +4 = 0 ; +5 = 0 ; -PERFORMANCE: Total Run Time = 1 seconds. Total Number of Searches Performed = 3. Run Time per Search = 0.333333 seconds.. - -END: (Sun Dec 13 17:22:44 2020) /tmp/openms-stuff//OpenMS2.6.0-git/THIRDPARTY/Linux/64bit/SpectraST/spectrast -s -sM3 -sLtestLib.splib -sP! -sA! -sz! -sEtsv -sO/tmp SpectrastAdapter_1_hack.mzML -========== |