# HG changeset patch
# User galaxyp
# Date 1500072445 14400
# Node ID 1b044db2ba2e8b9bbf939072f4c37d527499e4c5
# Parent  e714e89ac6ae8610eeb8c652d1a42f70c35a57b9
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/openms commit daf6dfc513ede9b890125d9fff2c2657d834eea9

diff -r e714e89ac6ae -r 1b044db2ba2e FileConverter.xml
--- a/FileConverter.xml	Thu Apr 27 12:50:54 2017 -0400
+++ b/FileConverter.xml	Fri Jul 14 18:47:25 2017 -0400
@@ -1,7 +1,7 @@
 <?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: [File Handling]-->
-<tool id="FileConverter" name="FileConverter" version="2.1.0">
+<tool id="FileConverter" name="FileConverter" version="2.2.0">
   <description>Converts between different MS file formats.</description>
   <macros>
     <token name="@EXECUTABLE@">FileConverter</token>
@@ -15,35 +15,49 @@
 #if $param_in:
   -in $param_in
 #end if
-#if $param_UID_postprocessing:
-  -UID_postprocessing
-  #if " " in str($param_UID_postprocessing):
-    "$param_UID_postprocessing"
-  #else
-    $param_UID_postprocessing
-  #end if
-#end if
 #if $param_out:
   -out $param_out
 #end if
-#if $param_out_type:
-  -out_type
-  #if " " in str($param_out_type):
-    "$param_out_type"
+#if $adv_opts.adv_opts_selector=='advanced':
+    #if $adv_opts.param_UID_postprocessing:
+  -UID_postprocessing
+  #if " " in str($adv_opts.param_UID_postprocessing):
+    "$adv_opts.param_UID_postprocessing"
   #else
-    $param_out_type
+    $adv_opts.param_UID_postprocessing
   #end if
 #end if
-#if $param_write_mzML_index:
-  -write_mzML_index
+    #if $adv_opts.param_out_type:
+  -out_type
+  #if " " in str($adv_opts.param_out_type):
+    "$adv_opts.param_out_type"
+  #else
+    $adv_opts.param_out_type
+  #end if
 #end if
-#if $adv_opts.adv_opts_selector=='advanced':
     #if $adv_opts.param_TIC_DTA2D:
   -TIC_DTA2D
 #end if
     #if $adv_opts.param_MGF_compact:
   -MGF_compact
 #end if
+    #if $adv_opts.param_force_MaxQuant_compatibility:
+  -force_MaxQuant_compatibility
+#end if
+    #if $adv_opts.param_write_scan_index:
+  -write_scan_index
+  #if " " in str($adv_opts.param_write_scan_index):
+    "$adv_opts.param_write_scan_index"
+  #else
+    $adv_opts.param_write_scan_index
+  #end if
+#end if
+    #if $adv_opts.param_lossy_compression:
+  -lossy_compression
+#end if
+    #if $adv_opts.param_lossy_mass_accuracy:
+  -lossy_mass_accuracy $adv_opts.param_lossy_mass_accuracy
+#end if
     #if $adv_opts.param_process_lowmemory:
   -process_lowmemory
 #end if
@@ -53,28 +67,34 @@
 #end if
 </command>
   <inputs>
-    <param name="param_in" type="data" format="mgf,mzml,mzxml,tabular,featurexml,consensusxml" optional="False" label="Input file to convert" help="(-in) "/>
-    <param name="param_UID_postprocessing" display="radio" type="select" optional="False" value="ensure" label="unique ID post-processing for output data" help="(-UID_postprocessing) &lt;br&gt;'none' keeps current IDs even if invalid. &lt;br&gt;'ensure' keeps current IDs but reassigns invalid ones. &lt;br&gt;'reassign' assigns new unique IDs">
-      <option value="none">none</option>
-      <option value="ensure" selected="true">ensure</option>
-      <option value="reassign">reassign</option>
-    </param>
-    <param name="param_out_type" type="select" optional="True" label="Output file type -- default: determined from file extension or content &lt;br&gt;Note: that not all conversion paths work or make sense" help="(-out_type) ">
-      <option value="mzData">mzData</option>
-      <option value="mzXML">mzXML</option>
-      <option value="mzML">mzML</option>
-      <option value="cachedMzML">cachedMzML</option>
-      <option value="dta2d">dta2d</option>
-      <option value="mgf">mgf</option>
-      <option value="featureXML">featureXML</option>
-      <option value="consensusXML">consensusXML</option>
-      <option value="edta">edta</option>
-      <option value="csv">csv</option>
-    </param>
-    <param name="param_write_mzML_index" display="radio" type="boolean" truevalue="-write_mzML_index" falsevalue="" checked="false" optional="True" label="Add an index to the file when writing mzML files (default: no index)" help="(-write_mzML_index) "/>
+    <param name="param_in" type="data" format="mzData,mzxml,mzml,cachedMzML,dta,dta2d,mgf,featurexml,consensusxml,ms2,fid,tabular,peplist,kroenik,tabular" optional="False" label="Input file to convert" help="(-in) "/>
     <expand macro="advanced_options">
+      <param name="param_UID_postprocessing" display="radio" type="select" optional="False" value="ensure" label="unique ID post-processing for output data" help="(-UID_postprocessing) &lt;br&gt;'none' keeps current IDs even if invalid. &lt;br&gt;'ensure' keeps current IDs but reassigns invalid ones. &lt;br&gt;'reassign' assigns new unique IDs">
+        <option value="none">none</option>
+        <option value="ensure" selected="true">ensure</option>
+        <option value="reassign">reassign</option>
+      </param>
+      <param name="param_out_type" type="select" optional="True" label="Output file type -- default: determined from file extension or content &lt;br&gt;Note: that not all conversion paths work or make sense" help="(-out_type) ">
+        <option value="mzData">mzData</option>
+        <option value="mzXML">mzXML</option>
+        <option value="mzML">mzML</option>
+        <option value="cachedMzML">cachedMzML</option>
+        <option value="dta2d">dta2d</option>
+        <option value="mgf">mgf</option>
+        <option value="featureXML">featureXML</option>
+        <option value="consensusXML">consensusXML</option>
+        <option value="edta">edta</option>
+        <option value="csv">csv</option>
+      </param>
       <param name="param_TIC_DTA2D" display="radio" type="boolean" truevalue="-TIC_DTA2D" falsevalue="" checked="false" optional="True" label="Export the TIC instead of the entire experiment in mzML/mzData/mzXML -&gt; DTA2D conversions" help="(-TIC_DTA2D) "/>
       <param name="param_MGF_compact" display="radio" type="boolean" truevalue="-MGF_compact" falsevalue="" checked="false" optional="True" label="Use a more compact format when writing MGF (no zero-intensity peaks, limited number of decimal places)" help="(-MGF_compact) "/>
+      <param name="param_force_MaxQuant_compatibility" display="radio" type="boolean" truevalue="-force_MaxQuant_compatibility" falsevalue="" checked="false" optional="True" label="[mzXML output only] Make sure that MaxQuant can read the mzXML and set the msManufacturer to 'Thermo Scientific'" help="(-force_MaxQuant_compatibility) "/>
+      <param name="param_write_scan_index" display="radio" type="select" optional="False" value="true" label="Append an index when writing mzML or mzXML files" help="(-write_scan_index) Some external tools might rely on it">
+        <option value="true" selected="true">true</option>
+        <option value="false">false</option>
+      </param>
+      <param name="param_lossy_compression" display="radio" type="boolean" truevalue="-lossy_compression" falsevalue="" checked="false" optional="True" label="Use numpress compression to achieve optimally small file size (attention: may cause small loss of precision; only for mzML data)" help="(-lossy_compression) "/>
+      <param name="param_lossy_mass_accuracy" type="float" value="-1.0" label="Desired (absolute) m/z accuracy for lossy compression (" help="(-lossy_mass_accuracy) e.g. use 0.0001 for a mass accuracy of 0.2 ppm at 500 m/z, default uses -1.0 for maximal accuracy)"/>
       <param name="param_process_lowmemory" display="radio" type="boolean" truevalue="-process_lowmemory" falsevalue="" checked="false" optional="True" label="Whether to process the file on the fly without loading the whole file into memory first (only for conversions of mzXML/mzML to mzML)" help="(-process_lowmemory) &lt;br&gt;Note: this flag will prevent conversion from spectra to chromatograms"/>
       <param name="param_force" display="radio" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
     </expand>
diff -r e714e89ac6ae -r 1b044db2ba2e macros.xml
--- a/macros.xml	Thu Apr 27 12:50:54 2017 -0400
+++ b/macros.xml	Fri Jul 14 18:47:25 2017 -0400
@@ -2,7 +2,7 @@
 <macros>
   <xml name="requirements">
     <requirements>
-      <requirement type="package" version="2.1">openms</requirement>
+      <requirement type="package" version="2.2">openms</requirement>
       <requirement type="package" version="15.12.15.2">xtandem</requirement>
       <requirement type="package" version="1.0">fido</requirement>
       <requirement type="package" version="2016.10.26">msgf_plus</requirement>
diff -r e714e89ac6ae -r 1b044db2ba2e readme.md
--- a/readme.md	Thu Apr 27 12:50:54 2017 -0400
+++ b/readme.md	Fri Jul 14 18:47:25 2017 -0400
@@ -14,15 +14,29 @@
 Generating OpenMS wrappers
 ==========================
 
- * install OpenMS (you can do this automatically through the Tool Shed)
+ * install OpenMS (you can do this automatically through Conda)
  * create a folder called CTD
- * inside of your new installed openms/bin folder, execute the following command:
+ * if you installed openms as a binary in a specific directory, execute the following command in the `openms/bin` directory:
     
     ```bash
     for binary in `ls`; do ./$binary -write_ctd /PATH/TO/YOUR/CTD; done;
     ```
     
- * `MetaProSIP.ctd` includes a not supported character: To use it, search for `²` and replace it (e.g. with `^2`).
+ * if there is no binary release (e.g. as with version 2.2), download and unpack the Conda package, find the `bin` folder and create a list of the tools as follow:
+ 
+    ```bash
+    ls >> tools.txt
+    ```
+    
+ * search for the `bin` folder of your conda environment containing OpenMS and do:
+ 
+    ```bash
+    while read p; do
+        ./PATH/TO/BIN/$p -write_ctd /PATH/TO/YOUR/CTD;
+    done <tools.txt
+    ```
+    
+ * You should have all CTD files now. `MetaProSIP.ctd` includes a not supported character: To use it, search for `²` and replace it (e.g. with `^2`).
 
  * clone or install CTDopts
 
@@ -42,7 +56,7 @@
     git clone https://github.com/WorkflowConversion/CTD2Galaxy.git
     ```
     
- * If you have CTDopts and CTD2Galaxy installed you are ready to generate Galaxy Tools from CTD definitions. Change the following command according to your needs, especially the `/PATH/TO` parts. The default files are provided in this repository.
+ * If you have CTDopts and CTD2Galaxy installed you are ready to generate Galaxy Tools from CTD definitions. Change the following command according to your needs, especially the `/PATH/TO` parts. The default files are provided in this repository. You might have to install `libxslt` and `lxml` to run it.
 
     ```bash
     python generator.py \ 
diff -r e714e89ac6ae -r 1b044db2ba2e tool.conf
--- a/tool.conf	Thu Apr 27 12:50:54 2017 -0400
+++ b/tool.conf	Fri Jul 14 18:47:25 2017 -0400
@@ -6,13 +6,7 @@
     <tool file="openms/RTModel.xml"/>
     <tool file="openms/RTPredict.xml"/>
   </section>
-  <section id="section-id-DEFAULT" name="DEFAULT">
-    <tool file="openms/OpenSwathFileSplitter.xml"/>
-    <tool file="openms/OpenSwathMzMLFileCacher.xml"/>
-  </section>
   <section id="section-id-TargetedExperiments" name="Targeted Experiments">
-    <tool file="openms/ConvertTraMLToTSV.xml"/>
-    <tool file="openms/ConvertTSVToTraML.xml"/>
     <tool file="openms/InclusionExclusionListCreator.xml"/>
     <tool file="openms/MRMMapper.xml"/>
     <tool file="openms/OpenSwathAnalyzer.xml"/>
@@ -22,13 +16,17 @@
     <tool file="openms/OpenSwathDecoyGenerator.xml"/>
     <tool file="openms/OpenSwathDIAPreScoring.xml"/>
     <tool file="openms/OpenSwathFeatureXMLToTSV.xml"/>
+    <tool file="openms/OpenSwathFileSplitter.xml"/>
+    <tool file="openms/OpenSwathMzMLFileCacher.xml"/>
     <tool file="openms/OpenSwathRewriteToFeatureXML.xml"/>
     <tool file="openms/OpenSwathRTNormalizer.xml"/>
     <tool file="openms/PrecursorIonSelector.xml"/>
+    <tool file="openms/TargetedFileConverter.xml"/>
   </section>
   <section id="section-id-Utilities" name="Utilities">
     <tool file="openms/AccurateMassSearch.xml"/>
     <tool file="openms/CVInspector.xml"/>
+    <tool file="openms/DatabaseFilter.xml"/>
     <tool file="openms/DecoyDatabase.xml"/>
     <tool file="openms/DeMeanderize.xml"/>
     <tool file="openms/Digestor.xml"/>
@@ -44,7 +42,6 @@
     <tool file="openms/LabeledEval.xml"/>
     <tool file="openms/LowMemPeakPickerHiRes.xml"/>
     <tool file="openms/LowMemPeakPickerHiRes_RandomAccess.xml"/>
-    <tool file="openms/MapAlignmentEvaluation.xml"/>
     <tool file="openms/MassCalculator.xml"/>
     <tool file="openms/MetaboliteSpectralMatcher.xml"/>
     <tool file="openms/MetaProSIP.xml"/>
@@ -62,12 +59,14 @@
     <tool file="openms/QCMerger.xml"/>
     <tool file="openms/QCShrinker.xml"/>
     <tool file="openms/RNPxl.xml"/>
+    <tool file="openms/RNPxlSearch.xml"/>
     <tool file="openms/RNPxlXICFilter.xml"/>
     <tool file="openms/RTEvaluation.xml"/>
     <tool file="openms/SemanticValidator.xml"/>
     <tool file="openms/SequenceCoverageCalculator.xml"/>
     <tool file="openms/SimpleSearchEngine.xml"/>
     <tool file="openms/SpecLibCreator.xml"/>
+    <tool file="openms/SpectraSTSearchAdapter.xml"/>
     <tool file="openms/SvmTheoreticalSpectrumGeneratorTrainer.xml"/>
     <tool file="openms/TICCalculator.xml"/>
     <tool file="openms/TopPerc.xml"/>
@@ -78,6 +77,7 @@
     <tool file="openms/ConsensusMapNormalizer.xml"/>
     <tool file="openms/FeatureLinkerLabeled.xml"/>
     <tool file="openms/FeatureLinkerUnlabeled.xml"/>
+    <tool file="openms/FeatureLinkerUnlabeledKD.xml"/>
     <tool file="openms/FeatureLinkerUnlabeledQT.xml"/>
     <tool file="openms/MapRTTransformer.xml"/>
   </section>
@@ -154,9 +154,7 @@
     <tool file="openms/FeatureFinderMultiplex.xml"/>
     <tool file="openms/FeatureFinderSuperHirn.xml"/>
     <tool file="openms/IsobaricAnalyzer.xml"/>
-    <tool file="openms/ITRAQAnalyzer.xml"/>
     <tool file="openms/ProteinQuantifier.xml"/>
     <tool file="openms/ProteinResolver.xml"/>
-    <tool file="openms/TMTAnalyzer.xml"/>
   </section>
 </toolbox>