annotate QualityControl.xml @ 2:2f08fa7ab72c draft

"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 55a2aeba8bfd8a6910630721de9857dcdfe05d3c"
author galaxyp
date Tue, 13 Oct 2020 20:32:44 +0000
parents e2f683fcd6bd
children bd210b86fb5d
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e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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1 <?xml version='1.0' encoding='UTF-8'?>
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2 <!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
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3 <!--Proposed Tool Section: [Quality Control]-->
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4 <tool id="QualityControl" name="QualityControl" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@" profile="20.05">
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5 <description>Computes various QC metrics from many possible input files (only the consensusXML is required). The more optional files you provide, the more metrics you get.</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">QualityControl</token>
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8 <import>macros.xml</import>
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9 <import>macros_autotest.xml</import>
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10 <import>macros_test.xml</import>
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11 </macros>
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12 <expand macro="requirements"/>
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13 <expand macro="stdio"/>
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14 <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
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15 @EXT_FOO@
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16 #import re
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17
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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18 ## Preprocessing
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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19 mkdir in_cm &&
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20 ln -s '$in_cm' 'in_cm/${re.sub("[^\w\-_]", "_", $in_cm.element_identifier)}.$gxy2omsext($in_cm.ext)' &&
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21 #if $in_raw:
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22 mkdir in_raw &&
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23 ${ ' '.join(["ln -s '%s' 'in_raw/%s.%s' &&" % (_, re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext(_.ext)) for _ in $in_raw if _]) }
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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24 #end if
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25 #if $in_postFDR:
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26 mkdir in_postFDR &&
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27 ${ ' '.join(["ln -s '%s' 'in_postFDR/%s.%s' &&" % (_, re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext(_.ext)) for _ in $in_postFDR if _]) }
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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28 #end if
2
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29 #if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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30 mkdir out &&
2f08fa7ab72c "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 55a2aeba8bfd8a6910630721de9857dcdfe05d3c"
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31 #end if
0
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32 #if "out_cm_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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33 mkdir out_cm &&
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34 #end if
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35 #if "out_feat_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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36 mkdir out_feat &&
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37 #end if
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38 #if $in_contaminants:
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39 mkdir in_contaminants &&
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40 ln -s '$in_contaminants' 'in_contaminants/${re.sub("[^\w\-_]", "_", $in_contaminants.element_identifier)}.$gxy2omsext($in_contaminants.ext)' &&
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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41 #end if
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42 #if $in_trafo:
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43 mkdir in_trafo &&
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44 ${ ' '.join(["ln -s '%s' 'in_trafo/%s.%s' &&" % (_, re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext(_.ext)) for _ in $in_trafo if _]) }
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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45 #end if
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46
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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47 ## Main program call
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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48
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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49 set -o pipefail &&
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50 @EXECUTABLE@ -write_ctd ./ &&
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51 python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
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52 @EXECUTABLE@ -ini @EXECUTABLE@.ctd
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53 -in_cm
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54 'in_cm/${re.sub("[^\w\-_]", "_", $in_cm.element_identifier)}.$gxy2omsext($in_cm.ext)'
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55 #if $in_raw:
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56 -in_raw
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57 ${' '.join(["'in_raw/%s.%s'"%(re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext(_.ext)) for _ in $in_raw if _])}
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58 #end if
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59 #if $in_postFDR:
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60 -in_postFDR
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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61 ${' '.join(["'in_postFDR/%s.%s'"%(re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext(_.ext)) for _ in $in_postFDR if _])}
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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62 #end if
2
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63 #if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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64 -out
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65 'out/output.${gxy2omsext("mztab")}'
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66 #end if
0
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67 #if "out_cm_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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68 -out_cm
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69 'out_cm/output.${gxy2omsext("consensusxml")}'
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70 #end if
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71 #if "out_feat_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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72 -out_feat
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73 ${' '.join(["'out_feat/%s.%s'"%(re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext("featurexml")) for _ in $in_postFDR if _])}
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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74 #end if
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75 #if $in_contaminants:
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76 -in_contaminants
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77 'in_contaminants/${re.sub("[^\w\-_]", "_", $in_contaminants.element_identifier)}.$gxy2omsext($in_contaminants.ext)'
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78 #end if
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79 #if $in_trafo:
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80 -in_trafo
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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81 ${' '.join(["'in_trafo/%s.%s'"%(re.sub('[^\w\-_]', '_', _.element_identifier), $gxy2omsext(_.ext)) for _ in $in_trafo if _])}
e2f683fcd6bd "planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 020906fb54bde7fc143c356f41975c378a741315"
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82 #end if
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83 #if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
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84 | tee '$stdout'
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85 #end if
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86
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87 ## Postprocessing
2
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88 #if "out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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89 && mv 'out/output.${gxy2omsext("mztab")}' '$out'
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90 #end if
0
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91 #if "out_cm_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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92 && mv 'out_cm/output.${gxy2omsext("consensusxml")}' '$out_cm'
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93 #end if
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94 #if "out_feat_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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95 ${' '.join(["&& mv -n 'in_postFDR/%(id)s.%(gext)s' 'out_feat/%(id)s'"%{"id": re.sub('[^\w\-_]', '_', _.element_identifier), "gext": $gxy2omsext("featurexml")} for _ in $out_feat if _])}
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96 #end if
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97 #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
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98 && mv '@EXECUTABLE@.ctd' '$ctd_out'
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99 #end if]]></command>
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100 <configfiles>
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101 <inputs name="args_json" data_style="paths"/>
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102 <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
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103 </configfiles>
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104 <inputs>
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105 <param name="in_cm" argument="-in_cm" type="data" format="consensusxml" optional="false" label="ConsensusXML input, generated by FeatureLinke" help=" select consensusxml data sets(s)"/>
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106 <param name="in_raw" argument="-in_raw" type="data" format="mzml" multiple="true" optional="true" label="MzML input (after InternalCalibration, if available)" help=" select mzml data sets(s)"/>
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107 <param name="in_postFDR" argument="-in_postFDR" type="data" format="featurexml" multiple="true" optional="true" label="FeatureXMLs after FDR filtering" help=" select featurexml data sets(s)"/>
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108 <param name="in_contaminants" argument="-in_contaminants" type="data" format="fasta" optional="true" label="Proteins considered contaminants" help=" select fasta data sets(s)"/>
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109 <param name="in_trafo" argument="-in_trafo" type="data" format="trafoxml" multiple="true" optional="true" label="trafoXMLs from MapAligners" help=" select trafoxml data sets(s)"/>
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110 <section name="FragmentMassError" title="Fragment Mass Error settings" help="" expanded="false">
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111 <param name="unit" argument="-FragmentMassError:unit" display="radio" type="select" optional="false" label="Unit for mass tolerance" help="'auto' uses information from FeatureXML">
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112 <option value="auto" selected="true">auto</option>
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113 <option value="ppm">ppm</option>
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114 <option value="da">da</option>
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115 <expand macro="list_string_san"/>
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116 </param>
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117 <param name="tolerance" argument="-FragmentMassError:tolerance" type="float" optional="true" value="20.0" label="m/z search window for matching peaks in two spectra" help=""/>
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118 </section>
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119 <section name="MS2_id_rate" title="MS2 ID Rate settings" help="" expanded="false">
2
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120 <param name="assume_all_target" argument="-MS2_id_rate:assume_all_target" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Forces the metric to run even if target/decoy annotation is missing (accepts all pep_ids as target hits)" help=""/>
0
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121 </section>
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122 <expand macro="adv_opts_macro">
2
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123 <param name="force" argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
0
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124 <param name="test" argument="-test" type="hidden" optional="true" value="False" label="Enables the test mode (needed for internal use only)" help="">
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125 <expand macro="list_string_san"/>
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126 </param>
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127 </expand>
2
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128 <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
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129 <option value="out_FLAG">out (Output mzTab with QC information)</option>
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130 <option value="out_cm_FLAG">out_cm (ConsensusXML with QC information (as metavalues))</option>
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131 <option value="out_feat_FLAG">out_feat (FeatureXMLs with QC information (as metavalues))</option>
0
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132 <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
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133 </param>
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134 </inputs>
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135 <outputs>
2
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136 <data name="out" label="${tool.name} on ${on_string}: out" format="mztab">
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137 <filter>OPTIONAL_OUTPUTS is not None and "out_FLAG" in OPTIONAL_OUTPUTS</filter>
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138 </data>
0
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139 <data name="out_cm" label="${tool.name} on ${on_string}: out_cm" format="consensusxml">
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140 <filter>OPTIONAL_OUTPUTS is not None and "out_cm_FLAG" in OPTIONAL_OUTPUTS</filter>
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141 </data>
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142 <collection type="list" name="out_feat" label="${tool.name} on ${on_string}: out_feat">
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143 <discover_datasets directory="out_feat" format="featurexml" pattern="__name__"/>
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144 <filter>OPTIONAL_OUTPUTS is not None and "out_feat_FLAG" in OPTIONAL_OUTPUTS</filter>
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145 </collection>
2
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146 <data name="stdout" format="txt" label="${tool.name} on ${on_string}: stdout">
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147 <filter>OPTIONAL_OUTPUTS is None</filter>
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148 </data>
0
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149 <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
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150 <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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151 </data>
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152 </outputs>
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153 <tests>
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154 <expand macro="autotest_QualityControl"/>
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155 <expand macro="manutest_QualityControl"/>
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156 </tests>
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157 <help><![CDATA[Computes various QC metrics from many possible input files (only the consensusXML is required). The more optional files you provide, the more metrics you get.
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158
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159
2
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160 For more information, visit http://www.openms.de/doxygen/release/2.6.0/html/TOPP_QualityControl.html]]></help>
0
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161 <expand macro="references"/>
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162 </tool>