Mercurial > repos > bgruening > openms
diff EICExtractor.xml @ 4:6ead64a594bd draft default tip
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/openms commit 7a5239910fda9ed90cca286a38855703b40b1b56-dirty
| author | bgruening |
|---|---|
| date | Wed, 27 Jan 2016 10:06:49 -0500 |
| parents | 3d84209d3178 |
| children |
line wrap: on
line diff
--- a/EICExtractor.xml Mon Oct 13 10:18:22 2014 -0400 +++ b/EICExtractor.xml Wed Jan 27 10:06:49 2016 -0500 @@ -1,55 +1,104 @@ -<?xml version='1.0' encoding='UTF-8'?> -<tool id="EICExtractor" name="EICExtractor" version="1.12.0"> - <description>Extracts intensities from dedicates positions in a LC/MS map</description> - <macros> - <token name="@EXECUTABLE@">EICExtractor</token> - <import>macros.xml</import> - </macros> - <expand macro="stdio"/> - <expand macro="requirements"/> - <command>EICExtractor +<?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 CTD2Galaxy.--> + <!--Proposed Tool Section: [Quantitation]--> + <tool id="EICExtractor" name="EICExtractor" version="2.0.0"> + <description>Extracts intensities from dedicates positions in a LC/MS map</description> + <macros> + <token name="@EXECUTABLE@">EICExtractor</token> + <import>macros.xml</import> + </macros> + <expand macro="references"/> + <expand macro="stdio"/> + <expand macro="requirements"/> + <command>EICExtractor --in ${param_in} --in_header ${param_in_header} --pos ${param_pos} --rt_tol ${param_rt_tol} --mz_tol ${param_mz_tol} --rt_collect ${param_rt_collect} --out ${param_out} --threads \${GALAXY_SLOTS:-24} -${param_enabled} +-in + #for token in $param_in: + $token + #end for +-in_header + #for token in $param_in_header: + $token + #end for +#if $param_pos: + -pos $param_pos +#end if +#if $param_rt_tol: + -rt_tol $param_rt_tol +#end if +#if $param_mz_tol: + -mz_tol $param_mz_tol +#end if +#if $param_rt_collect: + -rt_collect $param_rt_collect +#end if +#if $param_out: + -out $param_out +#end if +-threads \${GALAXY_SLOTS:-24} +#if $param_auto_rt_enabled: + -auto_rt:enabled +#end if +#if $param_auto_rt_out_debug_TIC: + -auto_rt:out_debug_TIC $param_auto_rt_out_debug_TIC +#end if #if $adv_opts.adv_opts_selector=='advanced': - -out_separator ${adv_opts.param_out_separator} - -auto_rt:FHWM ${adv_opts.param_FHWM} - -auto_rt:SNThreshold ${adv_opts.param_SNThreshold} - -auto_rt:out_debug_TIC ${adv_opts.param_out_debug_TIC} + #if $adv_opts.param_out_separator: + -out_separator "$adv_opts.param_out_separator" +#end if + #if $adv_opts.param_force: + -force +#end if + #if $adv_opts.param_auto_rt_FHWM: + -auto_rt:FHWM $adv_opts.param_auto_rt_FHWM +#end if + #if $adv_opts.param_auto_rt_SNThreshold: + -auto_rt:SNThreshold $adv_opts.param_auto_rt_SNThreshold +#end if #end if </command> - <inputs> - <param name="param_in" type="data" format="mzML" optional="False" size="20" label="Input raw data file" help="(-in)"/> - <param name="param_in_header" type="data" format="txt" optional="True" size="20" label="[for Waters data only] Read additional information from _HEADER.TXT. Provide one for each raw input file." help="(-in_header)"/> - <param name="param_pos" type="data" format="" optional="False" label="Input config file stating where to find signal" help="(-pos)"/> - <param name="param_rt_tol" type="float" value="3.0" label="RT tolerance in [s] for finding max peak (whole RT range around RT middle)" help="(-rt_tol)"/> - <param name="param_mz_tol" type="float" value="10.0" label="m/z tolerance in [ppm] for finding a peak" help="(-mz_tol)"/> - <param name="param_rt_collect" type="integer" value="1" label="# of scans up & down in RT from highest point for ppm estimation in result" help="(-rt_collect)"/> - <param name="param_enabled" type="boolean" truevalue="-auto_rt:enabled true" falsevalue="-auto_rt:enabled false" checked="false" optional="True" label="Automatically detect injection peaks from TIC and quantify all m/z x RT combinations." help="(-enabled)"/> - <expand macro="advanced_options"> - <param name="param_out_separator" type="text" size="20" value="," label="Separator character for output CSV file." help="(-out_separator)"/> - <param name="param_FHWM" type="float" value="5.0" label="Expected full width at half-maximum of each raw RT peak in [s]. Gaussian smoothing filter with this width is applied to TIC." help="(-FHWM)"/> - <param name="param_SNThreshold" type="float" value="5.0" label="S/N threshold for a smoothed raw peak to pass peak picking. Higher thesholds will result in less peaks." help="(-SNThreshold)"/> - </expand> - </inputs> - <outputs> - <data name="param_out" label="Output quantitation file (multiple columns for each input compound)" format="tabular"/> - <data name="param_out_debug_TIC" label="Optional output file (for first input) containing the smoothed TIC, S/N levels and picked RT positions" format="mzML"/> - </outputs> - <help>**What it does** - -Extracts intensities from dedicates positions in a LC/MS map + <inputs> + <param format="mzml" help="(-in) " label="Input raw data file" multiple="true" name="param_in" optional="False" size="30" type="data"> + <sanitizer> + <valid initial="string.printable"> + <remove value="'"/> + <remove value="""/> + </valid> + </sanitizer> + </param> + <param format="txt" help="(-in_header) Provide one for each raw input file" label="[for Waters data only] Read additional information from _HEADER.TXT" multiple="true" name="param_in_header" optional="True" size="30" type="data"> + <sanitizer> + <valid initial="string.printable"> + <remove value="'"/> + <remove value="""/> + </valid> + </sanitizer> + </param> + <param format="tabular" help="(-pos) " label="Input config file stating where to find signal" name="param_pos" optional="False" type="data"/> + <param help="(-rt_tol) " label="RT tolerance in [s] for finding max peak (whole RT range around RT middle)" name="param_rt_tol" type="float" value="3.0"/> + <param help="(-mz_tol) " label="m/z tolerance in [ppm] for finding a peak" name="param_mz_tol" type="float" value="10.0"/> + <param help="(-rt_collect) " label="# of scans up & down in RT from highest point for ppm estimation in result" name="param_rt_collect" type="integer" value="1"/> + <param checked="false" falsevalue="" help="(-enabled) " label="Automatically detect injection peaks from TIC and quantify all m/z x RT combinations" name="param_auto_rt_enabled" optional="True" truevalue="-auto_rt:enabled" type="boolean"/> + <expand macro="advanced_options"> + <param help="(-out_separator) " label="Separator character for output CSV file" name="param_out_separator" size="30" type="text" value=","> + <sanitizer> + <valid initial="string.printable"> + <remove value="'"/> + <remove value="""/> + </valid> + </sanitizer> + </param> + <param checked="false" falsevalue="" help="(-force) " label="Overwrite tool specific checks" name="param_force" optional="True" truevalue="-force" type="boolean"/> + <param help="(-FHWM) Gaussian smoothing filter with this width is applied to TIC" label="Expected full width at half-maximum of each raw RT peak in [s]" name="param_auto_rt_FHWM" type="float" value="5.0"/> + <param help="(-SNThreshold) Higher thesholds will result in less peaks" label="S/N threshold for a smoothed raw peak to pass peak picking" name="param_auto_rt_SNThreshold" type="float" value="5.0"/> + </expand> + </inputs> + <outputs> + <data format="tabular" name="param_out"/> + <data format="mzml" name="param_auto_rt_out_debug_TIC"/> + </outputs> + <help>Extracts intensities from dedicates positions in a LC/MS map -For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_EICExtractor.html - -@REFERENCES@ -</help> -</tool> +For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_EICExtractor.html</help> + </tool>
