Mercurial > repos > galaxyp > openms_clustermasstraces

annotate ClusterMassTraces.xml @ 4:10c41ad01df5 draft

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planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit 3d1e5f37fd16524a415f707772eeb7ead848c5e3
author galaxyp
date Thu, 01 Dec 2022 19:11:57 +0000
parents 6d513a5aaa36
children 3350a9c0631a
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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: [Utilities]-->
4
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4 <tool id="ClusterMassTraces" name="ClusterMassTraces" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="21.05">
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5 <description>Creates pseudo spectra.</description>
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6 <macros>
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7 <token name="@EXECUTABLE@">ClusterMassTraces</token>
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8 <import>macros.xml</import>
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9 </macros>
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10 <expand macro="requirements"/>
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11 <expand macro="stdio"/>
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12 <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
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13 @EXT_FOO@
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14 #import re
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16 ## Preprocessing
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17 mkdir in &&
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18 ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
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19 mkdir out &&
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21 ## Main program call
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23 set -o pipefail &&
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24 @EXECUTABLE@ -write_ctd ./ &&
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25 python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
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26 @EXECUTABLE@ -ini @EXECUTABLE@.ctd
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27 -in
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28 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
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29 -out
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30 'out/output.${gxy2omsext("mzml")}'
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31
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32 ## Postprocessing
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33 && mv 'out/output.${gxy2omsext("mzml")}' '$out'
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34 #if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
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35 && mv '@EXECUTABLE@.ctd' '$ctd_out'
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36 #end if]]></command>
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37 <configfiles>
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38 <inputs name="args_json" data_style="paths"/>
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39 <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
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40 </configfiles>
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41 <inputs>
4
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42 <param argument="-in" type="data" format="consensusxml" optional="false" label="Mass traces" help=" select consensusxml data sets(s)"/>
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43 <param argument="-min_pearson_correlation" type="float" optional="true" value="0.7" label="Minimal pearson correlation score" help=""/>
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44 <param argument="-min_peak_nr" type="integer" optional="true" value="1" label="Minimal peak nr to output pseudo spectra" help=""/>
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45 <param argument="-max_lag" type="integer" optional="true" value="1" label="Maximal lag" help=""/>
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46 <param argument="-max_rt_apex_difference" type="float" optional="true" value="5.0" label="Maximal difference of the apex in retention time" help=""/>
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47 <param argument="-max_intensity_cutoff" type="float" optional="true" value="0.0" label="Maximal intensity to be added to a spectrum" help=""/>
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48 <param argument="-add_precursor" type="float" optional="true" value="0.0" label="Add a precursor mass" help=""/>
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49 <expand macro="adv_opts_macro">
4
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50 <param argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overrides tool-specific checks" help=""/>
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51 <param argument="-test" type="hidden" optional="true" value="False" label="Enables the test mode (needed for internal use only)" help="">
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52 <expand macro="list_string_san" name="test"/>
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53 </param>
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54 </expand>
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55 <param name="OPTIONAL_OUTPUTS" type="select" optional="true" multiple="true" label="Optional outputs">
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56 <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
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57 </param>
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58 </inputs>
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59 <outputs>
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60 <data name="out" label="${tool.name} on ${on_string}: out" format="mzml"/>
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61 <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
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62 <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
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63 </data>
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64 </outputs>
4
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65 <tests><test expect_num_outputs="1"><!-- test with arbitarily chosen consensusXML -->
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66 <param name="adv_opts|test" value="true"/>
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67 <param name="in" ftype="consensusxml" value="ConsensusMapNormalizer_input.consensusXML"/>
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68 <output name="out" ftype="mzml" value="ClusterMassTraces.mzml"/>
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69 </test>
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70 </tests>
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71 <help><![CDATA[Creates pseudo spectra.
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73
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74 For more information, visit http://www.openms.de/doxygen/release/2.8.0/html/UTILS_ClusterMassTraces.html]]></help>
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75 <expand macro="references"/>
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76 </tool>