comparison ConsensusID.xml @ 13:fdc984e79f40 draft

"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit ddf41e8bda1ba065f5cdec98e93dee8165ffc1b9"

12:d6230f82a445

<?xml version='1.0' encoding='UTF-8'?>
<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
<!--Proposed Tool Section: [ID Processing]-->
<tool id="ConsensusID" name="ConsensusID" version="2.3.0">
  <description>Computes a consensus of peptide identifications of several identification engines.</description>
  <macros>
    <token name="@EXECUTABLE@">ConsensusID</token>
    <import>macros.xml</import>
  </macros>
  <expand macro="references"/>
  <expand macro="stdio"/>
  <expand macro="requirements"/>
  <command detect_errors="aggressive"><![CDATA[ConsensusID

#if $param_in:
  -in $param_in
#end if
#if $param_out:
  -out $param_out
#end if
#if $param_rt_delta:
  -rt_delta $param_rt_delta
#end if
#if $param_mz_delta:
  -mz_delta $param_mz_delta
#end if
#if $param_algorithm:
  -algorithm
  #if " " in str($param_algorithm):
    "$param_algorithm"
  #else
    $param_algorithm
  #end if
#end if
#if $param_filter_considered_hits:
  -filter:considered_hits $param_filter_considered_hits
#end if
#if $param_filter_min_support:
  -filter:min_support $param_filter_min_support
#end if
#if $param_filter_count_empty:
  -filter:count_empty
#end if
#if $param_PEPIons_mass_tolerance:
  -PEPIons:mass_tolerance $param_PEPIons_mass_tolerance
#end if
#if $param_PEPIons_min_shared:
  -PEPIons:min_shared $param_PEPIons_min_shared
#end if
#if $param_PEPMatrix_matrix:
  -PEPMatrix:matrix
  #if " " in str($param_PEPMatrix_matrix):
    "$param_PEPMatrix_matrix"
  #else
    $param_PEPMatrix_matrix
  #end if
#end if
#if $param_PEPMatrix_penalty:
  -PEPMatrix:penalty $param_PEPMatrix_penalty
#end if
#if $adv_opts.adv_opts_selector=='advanced':
    #if $adv_opts.param_force:
  -force
#end if
#end if
]]></command>
  <inputs>
    <param name="param_in" type="data" format="idxml,featurexml,consensusxml" optional="False" label="input file" help="(-in) "/>
    <param name="param_rt_delta" type="float" min="0.0" optional="True" value="0.1" label="[idXML input only] Maximum allowed retention time deviation between identifications belonging to the same spectrum" help="(-rt_delta) "/>
    <param name="param_mz_delta" type="float" min="0.0" optional="True" value="0.1" label="[idXML input only] Maximum allowed precursor m/z deviation between identifications belonging to the same spectrum" help="(-mz_delta) "/>
    <param name="param_algorithm" type="select" optional="False" value="PEPMatrix" label="Algorithm used for consensus scoring" help="(-algorithm) &lt;br&gt;* PEPMatrix: Scoring based on posterior error probabilities (PEPs) and peptide sequence similarities (scored by a substitution matrix). Requires PEPs as scores. &lt;br&gt;* PEPIons: Scoring based on posterior error probabilities (PEPs) and fragment ion similarities ('shared peak count'). Requires PEPs as scores. &lt;br&gt;* best: For each peptide ID, use the best score of any search engine as the consensus score. Requires the same score type in all ID runs. &lt;br&gt;* worst: For each peptide ID, use the worst score of any search engine as the consensus score. Requires the same score type in all ID runs. &lt;br&gt;* average:  For each peptide ID, use the average score of all search engines as the consensus. Requires the same score type in all ID runs. &lt;br&gt;* ranks: Calculates a consensus score based on the ranks of peptide IDs in the results of different search engines. The final score is in the range (0, 1], with 1 being the best score. No requirements about score types">
      <option value="PEPMatrix" selected="true">PEPMatrix</option>
      <option value="PEPIons">PEPIons</option>
      <option value="best">best</option>
      <option value="worst">worst</option>
      <option value="average">average</option>
      <option value="ranks">ranks</option>
    </param>
    <param name="param_filter_considered_hits" type="integer" min="0" optional="True" value="0" label="The number of top hits in each ID run that are considered for consensus scoring ('0' for all hits)" help="(-considered_hits) "/>
    <param name="param_filter_min_support" type="float" min="0.0" max="1.0" optional="True" value="0.0" label="For each peptide hit from an ID run, the fraction of other ID runs that must support that hit (otherwise it is removed)" help="(-min_support) "/>
    <param name="param_filter_count_empty" display="radio" type="boolean" truevalue="-filter:count_empty" falsevalue="" checked="false" optional="True" label="Count empty ID runs (i.e" help="(-count_empty) those containing no peptide hit for the current spectrum) when calculating 'min_support'?"/>
    <param name="param_PEPIons_mass_tolerance" type="float" min="0.0" optional="True" value="0.5" label="Maximum difference between fragment masses (in Da) for fragments to be considered 'shared' between peptides" help="(-mass_tolerance) "/>
    <param name="param_PEPIons_min_shared" type="integer" min="1" optional="True" value="2" label="The minimal number of 'shared' fragments (between two suggested peptides) that is necessary to evaluate the similarity based on shared peak count (SPC)" help="(-min_shared) "/>
    <param name="param_PEPMatrix_matrix" display="radio" type="select" optional="False" value="identity" label="Substitution matrix to use for alignment-based similarity scoring" help="(-matrix) ">
      <option value="identity" selected="true">identity</option>
      <option value="PAM30MS">PAM30MS</option>
    </param>
    <param name="param_PEPMatrix_penalty" type="integer" min="1" optional="True" value="5" label="Alignment gap penalty (the same value is used for gap opening and extension)" help="(-penalty) "/>
    <expand macro="advanced_options">
      <param name="param_force" display="radio" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
    </expand>
  </inputs>
  <outputs>
    <data name="param_out" metadata_source="param_in" format="input"/>
  </outputs>
  <help>Computes a consensus of peptide identifications of several identification engines.


For more information, visit https://abibuilder.informatik.uni-tuebingen.de/archive/openms/Documentation/release/2.3.0/html/TOPP_ConsensusID.html</help>
</tool>

13:fdc984e79f40

<?xml version='1.0' encoding='UTF-8'?>
<!--This is a configuration file for the integration of a tools into Galaxy (https://galaxyproject.org/). This file was automatically generated using CTDConverter.-->
<!--Proposed Tool Section: [ID Processing]-->
<tool id="ConsensusID" name="ConsensusID" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@" profile="20.05">
  <description>Computes a consensus of peptide identifications of several identification engines.</description>
  <macros>
    <token name="@EXECUTABLE@">ConsensusID</token>
    <import>macros.xml</import>
    <import>macros_autotest.xml</import>
    <import>macros_test.xml</import>
  </macros>
  <expand macro="requirements"/>
  <expand macro="stdio"/>
  <command detect_errors="exit_code"><![CDATA[@QUOTE_FOO@
@EXT_FOO@
#import re

## Preprocessing
mkdir in &&
ln -s '$in' 'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)' &&
mkdir out &&

## Main program call

set -o pipefail &&
@EXECUTABLE@ -write_ctd ./ &&
python3 '$__tool_directory__/fill_ctd.py' '@EXECUTABLE@.ctd' '$args_json' '$hardcoded_json' &&
@EXECUTABLE@ -ini @EXECUTABLE@.ctd
-in
'in/${re.sub("[^\w\-_]", "_", $in.element_identifier)}.$gxy2omsext($in.ext)'
-out
'out/output.${in.ext}'

## Postprocessing
&& mv 'out/output.${in.ext}' '$out'
#if "ctd_out_FLAG" in $OPTIONAL_OUTPUTS
  && mv '@EXECUTABLE@.ctd' '$ctd_out'
#end if]]></command>
  <configfiles>
    <inputs name="args_json" data_style="paths"/>
    <configfile name="hardcoded_json"><![CDATA[{"log": "log.txt", "threads": "\${GALAXY_SLOTS:-1}", "no_progress": true}]]></configfile>
  </configfiles>
  <inputs>
    <param name="in" argument="-in" type="data" format="consensusxml,featurexml,idxml" optional="false" label="input file" help=" select consensusxml,featurexml,idxml data sets(s)"/>
    <param name="rt_delta" argument="-rt_delta" type="float" optional="true" min="0.0" value="0.1" label="[idXML input only] Maximum allowed retention time deviation between identifications belonging to the same spectrum" help=""/>
    <param name="mz_delta" argument="-mz_delta" type="float" optional="true" min="0.0" value="0.1" label="[idXML input only] Maximum allowed precursor m/z deviation between identifications belonging to the same spectrum" help=""/>
    <param name="algorithm" argument="-algorithm" type="select" optional="false" label="Algorithm used for consensus scoring" help="* PEPMatrix: Scoring based on posterior error probabilities (PEPs) and peptide sequence similarities (scored by a substitution matrix). Requires PEPs as scores.. * PEPIons: Scoring based on posterior error probabilities (PEPs) and fragment ion similarities ('shared peak count'). Requires PEPs as scores.. * best: For each peptide ID, use the best score of any search engine as the consensus score. Requires the same score type in all ID runs.. * worst: For each peptide ID, use the worst score of any search engine as the consensus score. Requires the same score type in all ID runs.. * average:  For each peptide ID, use the average score of all search engines as the consensus. Requires the same score type in all ID runs.. * ranks: Calculates a consensus score based on the ranks of peptide IDs in the results of different search engines. The final score is in the range (0, 1], with 1 being the best score. No requirements about score types">
      <option value="PEPMatrix" selected="true">PEPMatrix</option>
      <option value="PEPIons">PEPIons</option>
      <option value="best">best</option>
      <option value="worst">worst</option>
      <option value="average">average</option>
      <option value="ranks">ranks</option>
      <expand macro="list_string_san"/>
    </param>
    <section name="filter" title="Options for filtering peptide hits" help="" expanded="false">
      <param name="considered_hits" argument="-filter:considered_hits" type="integer" optional="true" min="0" value="0" label="The number of top hits in each ID run that are considered for consensus scoring ('0' for all hits)" help=""/>
      <param name="min_support" argument="-filter:min_support" type="float" optional="true" min="0.0" max="1.0" value="0.0" label="For each peptide hit from an ID run, the fraction of other ID runs that must support that hit (otherwise it is removed)" help=""/>
      <param name="count_empty" argument="-filter:count_empty" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Count empty ID runs" help="(i.e. those containing no peptide hit for the current spectrum) when calculating 'min_support'?"/>
    </section>
    <section name="PEPIons" title="PEPIons algorithm parameters" help="" expanded="false">
      <param name="mass_tolerance" argument="-PEPIons:mass_tolerance" type="float" optional="true" min="0.0" value="0.5" label="Maximum difference between fragment masses (in Da) for fragments to be considered 'shared' between peptides" help=""/>
      <param name="min_shared" argument="-PEPIons:min_shared" type="integer" optional="true" min="1" value="2" label="The minimal number of 'shared' fragments (between two suggested peptides) that is necessary to evaluate the similarity based on shared peak count (SPC)" help=""/>
    </section>
    <section name="PEPMatrix" title="PEPMatrix algorithm parameters" help="" expanded="false">
      <param name="matrix" argument="-PEPMatrix:matrix" display="radio" type="select" optional="false" label="Substitution matrix to use for alignment-based similarity scoring" help="">
        <option value="identity" selected="true">identity</option>
        <option value="PAM30MS">PAM30MS</option>
        <expand macro="list_string_san"/>
      </param>
      <param name="penalty" argument="-PEPMatrix:penalty" type="integer" optional="true" min="1" value="5" label="Alignment gap penalty (the same value is used for gap opening and extension)" help=""/>
    </section>
    <expand macro="adv_opts_macro">
      <param name="force" argument="-force" type="boolean" truevalue="true" falsevalue="false" checked="false" label="Overwrite tool specific checks" help=""/>
      <param name="test" argument="-test" type="hidden" optional="true" value="False" label="Enables the test mode (needed for internal use only)" help="">
        <expand macro="list_string_san"/>
      </param>
    </expand>
    <param name="OPTIONAL_OUTPUTS" type="select" multiple="true" label="Optional outputs" optional="true">
      <option value="ctd_out_FLAG">Output used ctd (ini) configuration file</option>
    </param>
  </inputs>
  <outputs>
    <data name="out" label="${tool.name} on ${on_string}: out" format_source="in" metadata_source="in"/>
    <data name="ctd_out" format="xml" label="${tool.name} on ${on_string}: ctd">
      <filter>OPTIONAL_OUTPUTS is not None and "ctd_out_FLAG" in OPTIONAL_OUTPUTS</filter>
    </data>
  </outputs>
  <tests>
    <expand macro="autotest_ConsensusID"/>
    <expand macro="manutest_ConsensusID"/>
  </tests>
  <help><![CDATA[Computes a consensus of peptide identifications of several identification engines.


For more information, visit http://www.openms.de/documentation/TOPP_ConsensusID.html]]></help>
  <expand macro="references"/>
</tool>