Mercurial > repos > galaxyp > msconvert
diff msconvert.xml @ 7:e638f7fad66a draft
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/msconvert commit d595e3cfe190a61d81005f9be7c2652aa5f91292
author | galaxyp |
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date | Sat, 23 Feb 2019 06:21:27 -0500 |
parents | 6b6bba73eadb |
children | 06747cba5685 |
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--- a/msconvert.xml Tue Mar 14 16:52:39 2017 -0400 +++ b/msconvert.xml Sat Feb 23 06:21:27 2019 -0500 @@ -1,395 +1,22 @@ -<tool id="msconvert" name="msconvert" version="0.3.0"> - <!-- BEGIN_VERSION_DEFAULT --> - <description>Convert and filter a mass spec peak list</description> - <!-- END_VERSION_DEFAULT --> - <!-- +<tool id="msconvert" name="msconvert" version="@VERSION@.0"> + <description>Convert and/or filter mass spectrometry files</description> + <macros> + <import>msconvert_macros.xml</import> + </macros> <requirements> - <requirement type="package" version="3_0_4388">proteowizard</requirement> + <container type="docker">chambm/pwiz-skyline-i-agree-to-the-vendor-licenses:@FULL_VERSION@</container> </requirements> ---> - <command interpreter="python"> - #import re - #set $ext = $input.ext - msconvert_wrapper.py - #if $type.input_type == 'wiff': - #set basename = 'absciex' - #if hasattr($input, 'display_name') - #set basename = $re.sub('\W','_',$input.display_name) - #end if - --input=${input.extra_files_path}/wiff - --input_name='${basename}.wiff - --implicit=${input.extra_files_path}/wiff_scan - --input=${input.extra_files_path}/wiff_scan - --input_name='${basename}.wiff.scan - #else - --input=${input} - #if hasattr($input, 'display_name') - --input_name='${input.display_name}' - #end if - #end if - --output=${output} - ## BEGIN_VERSION_DEFAULT - --fromextension=$ext - ## END_VERSION_DEFAULT - - - --toextension=${output_type} - - #if $settings.settingsType == "full" - --binaryencoding=${settings.binary_encoding} - --mzencoding=${settings.mz_encoding} - --intensityencoding=${settings.intensity_encoding} - --zlib=${settings.zlib} - #end if - - #if $filtering.filtering_use - - #if $filtering.precursor_recalculation.value - --filter "precursorRecalculation" - #end if - - #if $filtering.peak_picking.pick_peaks - --filter "peakPicking $filtering.peak_picking.prefer_vendor_peaks $filtering.peak_picking.ms_levels" - #end if - - #if str($filtering.activation) != "false" - --filter "activation $filtering.activation" - #end if - - #if len($filtering.indices) > 0 - --filter "index - #for $index in $filtering.indices - [${index.from},${index.to}] - #end for - " - #end if - - #if len($filtering.scan_numbers) > 0 - --filter "scanNumber - #for $scan_number in $filtering.scan_numbers - [${scan_number.from},${scan_number.to}] - #end for - " - #end if - - #for threshold_entry in $filtering.threshold_repeat - --filter "threshold $threshold_entry.threshold.threshold_type $threshold_entry.threshold.value $threshold_entry.orientation" - #end for - - - #if $filtering.strip_it.value - --filter "stripIT" - #end if - - #if $filtering.filter_mz_windows.do_filter - --filter "mzWindow [$filtering.filter_mz_windows.from,$filtering.filter_mz_windows.to]" - #end if - - - #if $filtering.filter_ms_levels.do_filter - --filter "msLevel [$filtering.filter_ms_levels.from, $filtering.filter_ms_levels.to]" - #end if - - #if str($filtering.etd_filtering.do_etd_filtering) == "default" - --filter "ETDFilter" - #end if - - #if str($filtering.etd_filtering.do_etd_filtering) == "advanced" - --filter "ETDFilter removePrecursor:$filtering.etd_filtering.remove_precursor removeChargeReduced:$filtering.etd_filtering.remove_charge_reduced removeNeutralLoss:$filtering.etd_filtering.remove_neutral_loss blanketRemoval:$filtering.etd_filtering.blanket_removal MatchingTolerance:$filtering.etd_filtering.matching_tolerance $filtering.etd_filtering.matching_tolerance_units" - #end if - - ## BEGIN_VERSION_3 - - #if $filtering.precursor_refine.value - --filter "precursorRefine" - #end if - - #if $filtering.ms2denoise.denoise - --filter "MS2Denoise $filtering.ms2denoise.num_peaks $filtering.ms2denoise.window_width $filtering.ms2denoise.relax" - #end if - - #if str($filtering.ms2deisotope) == "true" - --filter "MS2Deisotope" - #end if - - #if str($filtering.polarity) != "false" - --filter "polarity $filtering.polarity" - #end if - - #if str($filtering.analyzer) != "false" - --filter "analyzer $filtering.analyzer" - #end if - - ## END_VERSION_3 - - #end if - - </command> - - <inputs> - - <!-- BEGIN_VERSION_DEFAULT --> - <conditional name="type"> - <param name="input_type" type="select" label="Input Type"> - <option value="mzml">mzML</option> - <option value="mzxml">mzXML</option> - <option value="mgf">mgf</option> - <option value="ms2">ms2</option> - <option value="wiff">wiff</option> - </param> - <when value="mzml"> - <param format="mzml" name="input" type="data" label="Input mzML"/> - </when> - <when value="mzxml"> - <param format="mzxml" name="input" type="data" label="Input mzXML"/> - </when> - <when value="mgf"> - <param format="mgf" name="input" type="data" label="Input mgf"/> - </when> - <when value="ms2"> - <param format="ms2" name="input" type="data" label="Input ms2"/> - </when> - <when value="wiff"> - <param format="wiff" name="input" type="data" label="Input wiff"/> - </when> - </conditional> - <!-- END_VERSION_DEFAULT --> - <param name="output_type" type="select" label="Output Type"> - <option value="mzML">mzML (indexed)</option> - <option value="unindexed_mzML">mzML (unindexed)</option> - <option value="mzXML">mzXML (indexed)</option> - <option value="unindexed_mzXML">mzXML (unindexed)</option> - <option value="mgf">mgf</option> - <option value="ms2">ms2</option> - </param> - <conditional name="filtering"> - <param name="filtering_use" type="boolean" label="Use Filtering?" truevalue="true" falsevalue="false" /> - <when value="false" /> - <when value="true"> - <param type="boolean" name="precursor_recalculation" label="Recalculate Precursor?" /> - <!-- BEGIN_VERSION_3 --> - <param type="boolean" name="precursor_refine" label="Refine Precursor?" /> - <!-- END_VERSION_3 --> - - - <conditional name="peak_picking"> - <param type="boolean" name="pick_peaks" label="Use Peak Picking?" truevalue="true" falsevalue="false" /> - <when value="false" /> - <when value="true"> - <param name="ms_levels" type="select" label="Peak Peaking - Apply to MS Levels"> - <option value="1">MS1 Only (1)</option> - <option value="2">MS2 Only (2)</option> - <option value="2-">MS2 and on (2-)</option> - <option value="1-">All Levels (1-)</option> - </param> - <param type="boolean" name="prefer_vendor_peaks" label="Peak Picking - Prefer Vendor Peaks?" truevalue="true" falsevalue="false" checked="true"/> - </when> - </conditional> - - <repeat name="threshold_repeat" title="Filter by Threshold"> - <conditional name="threshold"> - <param type="select" label="Specify threshold on" name="threshold_type" help=""> - <option value="count">Peak count</option> - <option value="count-after-ties">Peak count (after ties)</option> - <option value="absolute">Peak absolute intensity</option><!-- TODO: absolute what? m/z --> - <option value="bpi-relative">Percent of base peak intensity</option> - <option value="tic-relative">Percent of total ion current</option> - <option value="tic-fraction">Aggregate percent of total ion current</option> - </param> - <when value="count"> - <param type="integer" name="value" label="Number of peaks to keep" value="100" /> - </when> - <when value="count-after-ties"> - <param type="integer" name="value" label="Number of peaks to keep (after ties)" value="100" /> - </when> - <when value="absolute"> - <param type="float" name="value" label="Absolute intensity cut-off" value="100.0" /> - </when> - <when value="bpi-relative"> - <param type="float" name="value" label="Keep peaks above (or below) this fraction of base peak intensity" value="0.2" - /> - </when> - <when value="tic-relative"> - <param type="float" name="value" label="Keep peaks above (or below) this fraction of total ion current" value="0.2" - /> - </when> - <when value="tic-fraction"> - <param type="float" name="value" label="Keep peaks until this fraction of total ion current is accounted for" value="0.8" /> - </when> - </conditional> - <param type="select" label="Keep" name="orientation"> - <option value="most-intense">Most intense peaks</option> - <option value="least-intense">Least intense peaks</option> - </param> - </repeat> - - - <param name="activation" type="select" label="Filter by Activation"> - <option value="false" selected="true">no</option> - <option value="ETD">ETD</option> - <option value="CID">CID</option> - <option value="SA">SA</option> - <option value="HCD">HCD</option> - <!-- BEGIN_VERSION_3 --> - <option>BIRD</option> - <option>ECD</option> - <option>IRMPD</option> - <option>PD</option> - <option>PSD</option> - <option>PQD</option> - <option>SID</option> - <option>SORI</option> - <!-- END_VERSION_3 --> - </param> - - <repeat name="indices" title="Filter Scan Indices"> - <param name="from" type="integer" label="Filter Scan Index From" value="0" optional="false" /> - <param name="to" type="integer" label="Filter Scan Index To" value="0" optional="true" /> - </repeat> - - <repeat name="scan_numbers" title="Filter Scan Numbers"> - <param name="from" type="integer" label="Filter Scan Number From" value="0" optional="false" /> - <param name="to" type="integer" label="Filter Scan Number To" value="0" optional="true" /> - </repeat> - - <conditional name="filter_mz_windows"> - <param name="do_filter" type="boolean" truevalue="true" falsevalue="false" label="Filter m/z Window" help="" /> - <when value="false" /> - <when value="true"> - <param name="from" type="float" label="Filter m/z From" value="0.0" optional="false" /> - <param name="to" type="float" label="Filter m/z To" value="0.0" optional="true" /> - </when> - </conditional> - - <param type="boolean" name="strip_it" label="Strip Ion Trap MS1 Scans" /> - - <conditional name="filter_ms_levels"> - <param name="do_filter" type="boolean" label="Filter MS Levels" /> - <when value="false" /> - <when value="true"> - <param name="from" type="integer" label="Filter MS Level From" value="0" optional="false" /> - <param name="to" type="integer" label="Filter MS Level To" value="0" optional="true" /> - </when> - </conditional> - - <conditional name="etd_filtering"> - <param name="do_etd_filtering" type="select" label="ETD Filtering"> - <option value="none" selected="true">none</option> - <option value="default">yes (with default options)</option> - <option value="advanced">yes (show advanced options) </option> - </param> - <when value="none" /> - <when value="default" /> - <when value="advanced"> - <param name="matching_tolerance" type="float" label="ETD Matching Tolernace" value="3.1"> - </param> - <param name="matching_tolerance_units" type="select" label="Units for ETD Matching Tolerance"> - <option value="MZ" selected="true">mz</option> - <option value="PPM">ppm</option> - </param> - <param name="remove_precursor" type="select" label="ETD Remove Precursor"> - <option value="true" selected="true">yes</option> - <option value="false">no</option> - </param> - <param name="remove_charge_reduced" type="select" label="ETD Remove Charge Reduced"> - <option value="true" selected="true">yes</option> - <option value="false">no</option> - </param> - <param name="remove_neutral_loss" type="select" label="ETD Remove Neutral Loss"> - <option value="true" selected="true">yes</option> - <option value="false">no</option> - </param> - <param name="blanket_removal" type="select" label="ETD Blanket Removal"> - <option value="true" selected="true">yes</option> - <option value="false">no</option> - </param> - </when> - </conditional> - - - <!-- BEGIN_VERSION_3 --> - <conditional name="ms2denoise"> - <param name="denoise" type="boolean" label="De-noise MS2 with moving window filter" /> - <when value="true"> - <param name="num_peaks" label="De-noise: Number of peaks in window" value="6" type="integer" /> - <param name="window_width" type="float" label="De-noise: Window width (Daltons)" value="30" /> - <param name="relax" label="De-noise: Multicharge fragment relaxation" checked="true" type="boolean" truevalue="true" falsevalue="false" /> - </when> - <when value="false" /> - </conditional> - <param name="ms2deisotope" type="boolean" label="Deisotope MS2 using Markey method" help="" truevalue="true" falsevalue="false" /> - - <param name="polarity" type="select" label="Filter by Polarity"> - <option value="false" selected="true">no</option> - <option value="positive">positive</option> - <option value="negative">negative</option> - </param> - - <param name="analyzer" type="select" label="Filter by Analyzer"> - <option value="false" selected="true">no</option> - <option value="quad">quad</option> - <option value="orbi">orbi</option> - <option value="FT">FT</option> - <option value="IT">IT</option> - <option value="TOF">TOF</option> - </param> - <!-- END_VERSION_3 --> - </when> - </conditional> - - <conditional name="settings"> - <param name="settingsType" type="select" label="Advanced Settings" help=""> - <option value="default">Use Defaults</option> - <option value="full">Full Parameter List</option> - </param> - <when value="default" /> - <when value="full"> - <param type="select" name="binary_encoding" label="Binary Encoding Precision"> - <option value="64" selected="true">64</option> - <option value="32">32</option> - </param> - <param type="select" name="mz_encoding" label="m/z Encoding Precision"> - <option value="64" selected="true">64</option> - <option value="32">32</option> - </param> - <param type="select" name="intensity_encoding" label="Intensity Encoding Precision" value="32"> - <option value="64">64</option> - <option value="32" selected="true">32</option> - </param> - <param type="boolean" name="zlib" label="Use zlib"> - </param> - </when> - </conditional> - - + <expand macro="msconvertCommand" /> + <inputs> + <param format="mzml,mzxml,mz5,mgf,ms2,thermo.raw,raw,wiff,wiff.tar,agilentbrukeryep.d.tar,agilentmasshunter.d.tar,brukerbaf.d.tar,brukertdf.d.tar,watersmasslynx.raw.tar" name="input" type="data" label="Input unrefined MS data" /> + <expand macro="msconvertInputParameters" /> </inputs> - <outputs> - <data format="mzml" name="output" label="${type.input.name.rsplit('.',1)[0]}.${output_type}" > - <change_format> - <when input="output_type" value="mzXML" format="mzxml" /> - <when input="output_type" value="unindexed_mzXML" format="mzxml" /> - <when input="output_type" value="ms2" format="ms2" /> - <when input="output_type" value="mgf" format="mgf" /> - </change_format> - </data> - </outputs> + <expand macro="msconvertOutput" /> + <tests> + <expand macro="msconvert_tests" /> + </tests> <help> -**What it does** - -Allows interconversion within various mass spectrometry peak list formats. Additional options such as filtering and/or precursor recalculation are available. - -You can view the original documentation here_. - -.. _here: http://proteowizard.sourceforge.net/tools/msconvert.html - ------- - -**Citation** - -For the underlying tool, please cite `ProteoWizard: Open Source Software for Rapid Proteomics Tools Development. Darren Kessner; Matt Chambers; Robert Burke; David Agus; Parag Mallick. Bioinformatics 2008; doi: 10.1093/bioinformatics/btn323.` - -If you use this tool in Galaxy, please cite Chilton J, et al. -https://github.com/galaxyproteomics/tools-galaxyp/ - + <expand macro="msconvert_help" /> </help> + <expand macro="citations" /> </tool>