annotate ERPairFinder.xml @ 16:3d043a92c582 draft default tip

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 5c080b1e2b99f1c88f4557e9fec8c45c9d23b906
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date Fri, 14 Jun 2024 21:34:13 +0000
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1 <!--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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2 <!--Proposed Tool Section: [Quantitation]-->
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3 <tool id="ERPairFinder" name="ERPairFinder" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">
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4 <description>Util which can be used to evaluate pair ratios on enhanced resolution (zoom) scans</description>
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5 <macros>
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6 <token name="@EXECUTABLE@">ERPairFinder</token>
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7 <import>macros.xml</import>
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8 </macros>
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9 <expand macro="requirements"/>
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10 <expand macro="stdio"/>
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11 <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
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12 @EXT_FOO@
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13 #import re
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14
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15 ## Preprocessing
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16 mkdir in &&
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17 cp '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
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18 mkdir pair_in &&
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19 cp '$pair_in' 'pair_in/${re.sub("[^\w\-_]", "_", $pair_in.element_identifier)}.$gxy2omsext($pair_in.ext)' &&
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20 mkdir out &&
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21 #if "feature_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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22 mkdir feature_out &&
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23 #end if
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25 ## Main program call
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27 set -o pipefail &&
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28 @EXECUTABLE@ -write_ctd ./ &&
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29 python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
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30 @EXECUTABLE@ -ini @EXECUTABLE@.ctd
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31 -in
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32 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
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33 -pair_in
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34 'pair_in/${re.sub("[^\w\-_]", "_", $pair_in.element_identifier)}.$gxy2omsext($pair_in.ext)'
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35 -out
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36 'out/output.${gxy2omsext("consensusxml")}'
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37 #if "feature_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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38 -feature_out
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39 'feature_out/output.${gxy2omsext("featurexml")}'
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40 #end if
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41 #if len(str($OPTIONAL_OUTPUTS).split(',')) == 0
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42 | tee '$stdout'
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43 #end if
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45 ## Postprocessing
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46 && mv 'out/output.${gxy2omsext("consensusxml")}' '$out'
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47 #if "feature_out_FLAG" in str($OPTIONAL_OUTPUTS).split(',')
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48 && mv 'feature_out/output.${gxy2omsext("featurexml")}' '$feature_out'
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49 #end if
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50 #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
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51 && mv '@EXECUTABLE@.ctd' '$ctd_out'
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52 #end if]]></command>
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53 <configfiles>
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54 <inputs name="args_json" data_style="paths"/>
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55 <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
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56 </configfiles>
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57 <inputs>
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58 <param argument="-in" type="data" format="mzml" label="Input mzML file containing the ER spectra" help=" select mzml data sets(s)"/>
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59 <param argument="-pair_in" type="data" format="txt" label="Pair-file in the format: m/z-light m/z-heavy charge rt" help=" select txt data sets(s)"/>
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60 <param argument="-precursor_mass_tolerance" type="float" min="0.0" value="0.3" label="Precursor mass tolerance which is used for the pair finding and the matching of the given pair m/z values to the features" help=""/>
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61 <expand macro="adv_opts_macro">
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62 <param argument="-RT_tolerance" type="float" min="1.0" value="200.0" label="Maximal deviation in RT dimension in seconds a feature can have when comparing to the RT values given in the pair file" help=""/>
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63 <param argument="-max_charge" type="integer" min="1" value="3" label="Maximal charge state features should be search fo" help=""/>
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64 <param argument="-intensity_threshold" type="float" min="-1.0" value="-1.0" label="Intensity threshold, for the meaning see the documentation of the IsotopeWaveletFeatureFinder documentation" help=""/>
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65 <param argument="-max_isotope" type="integer" min="2" value="3" label="Max isotope of the isotope distribution to be considered" help=""/>
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66 <param argument="-expansion_range" type="float" min="0.0" value="5.0" label="The range that is used to extend the isotope distribution with null intensity peaks in Th" help=""/>
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67 <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
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68 <param argument="-test" type="hidden" value="False" label="Enables the test mode (needed for internal use only)" help="" optional="true">
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69 <expand macro="list_string_san" name="test"/>
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70 </param>
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71 </expand>
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72 <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
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73 <option value="feature_out_FLAG">feature_out (Output featureXML file, only written if given, skipped otherwise)</option>
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74 <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
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75 </param>
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76 </inputs>
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77 <outputs>
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78 <data name="out" label="${tool.name} on ${on_string}: out" format="consensusxml"/>
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79 <data name="feature_out" label="${tool.name} on ${on_string}: feature_out" format="featurexml">
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80 <filter>OPTIONAL_OUTPUTS is not None and "feature_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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81 </data>
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82 <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
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83 <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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84 </data>
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85 </outputs>
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86 <tests>
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87 <!-- TODO -->
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88 </tests>
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89 <help><![CDATA[Util which can be used to evaluate pair ratios on enhanced resolution (zoom) scans.
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90
434e2afd1d8a planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit fb85d488133bb2b5f483b52b2db0ac66038fafb8
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91
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92 For more information, visit https://openms.de/doxygen/release/3.1.0/html/TOPP_ERPairFinder.html]]></help>
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93 <expand macro="references"/>
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94 </tool>