diff SpectraMerger.xml @ 0:3070d71e0e5c draft

Uploaded
author bgruening
date Thu, 16 Apr 2015 08:37:04 -0400
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/SpectraMerger.xml	Thu Apr 16 08:37:04 2015 -0400
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+<?xml version='1.0' encoding='UTF-8'?>
+<tool id="SpectraMerger" name="SpectraMerger" version="2.0.0">
+  <description>Merges spectra (each MS level separately), increasing S/N ratios.</description>
+  <macros>
+    <token name="@EXECUTABLE@">SpectraMerger</token>
+    <import>macros.xml</import>
+  </macros>
+  <expand macro="stdio"/>
+  <expand macro="requirements"/>
+  <command>SpectraMerger
+
+#if $param_in:
+  -in $param_in
+#end if
+#if $param_out:
+  -out $param_out
+#end if
+#if $param_merging_method:
+  -merging_method
+  #if " " in str($param_merging_method):
+    "$param_merging_method"
+  #else
+    $param_merging_method
+  #end if
+#end if
+-threads \${GALAXY_SLOTS:-24} 
+
+#if $rep_param_algorithm_block_method_ms_levels:
+-algorithm:block_method:ms_levels
+  #for token in $rep_param_algorithm_block_method_ms_levels:
+    #if " " in str(token):
+      "$token.param_algorithm_block_method_ms_levels"
+    #else
+      $token.param_algorithm_block_method_ms_levels
+    #end if
+  #end for
+#end if
+#if $param_algorithm_block_method_rt_block_size:
+  -algorithm:block_method:rt_block_size $param_algorithm_block_method_rt_block_size
+#end if
+#if $param_algorithm_block_method_rt_max_length:
+  -algorithm:block_method:rt_max_length $param_algorithm_block_method_rt_max_length
+#end if
+#if $param_algorithm_precursor_method_mz_tolerance:
+  -algorithm:precursor_method:mz_tolerance $param_algorithm_precursor_method_mz_tolerance
+#end if
+#if $param_algorithm_precursor_method_rt_tolerance:
+  -algorithm:precursor_method:rt_tolerance $param_algorithm_precursor_method_rt_tolerance
+#end if
+#if $adv_opts.adv_opts_selector=='advanced':
+    #if $adv_opts.param_force:
+  -force
+#end if
+    #if $adv_opts.param_algorithm_mz_binning_width:
+  -algorithm:mz_binning_width $adv_opts.param_algorithm_mz_binning_width
+#end if
+    #if $adv_opts.param_algorithm_mz_binning_width_unit:
+  -algorithm:mz_binning_width_unit
+  #if " " in str($adv_opts.param_algorithm_mz_binning_width_unit):
+    "$adv_opts.param_algorithm_mz_binning_width_unit"
+  #else
+    $adv_opts.param_algorithm_mz_binning_width_unit
+  #end if
+#end if
+    #if $adv_opts.param_algorithm_sort_blocks:
+  -algorithm:sort_blocks
+  #if " " in str($adv_opts.param_algorithm_sort_blocks):
+    "$adv_opts.param_algorithm_sort_blocks"
+  #else
+    $adv_opts.param_algorithm_sort_blocks
+  #end if
+#end if
+#end if
+</command>
+  <inputs>
+    <param name="param_in" type="data" format="mzml" optional="False" label="Input mzML file" help="(-in) "/>
+    <param name="param_merging_method" type="select" optional="True" value="block_method" label="Method of merging which should be used" help="(-merging_method) ">
+      <option value="precursor_method">precursor_method</option>
+      <option value="block_method">block_method</option>
+    </param>
+    <repeat name="rep_param_algorithm_block_method_ms_levels" min="0" max="1" title="param_algorithm_block_method_ms_levels">
+      <param name="param_algorithm_block_method_ms_levels" type="text" min="1" optional="True" size="30" value="1" label="Merge spectra of this level" help="(-ms_levels) All spectra with other MS levels remain untouched">
+        <sanitizer>
+          <valid initial="string.printable">
+            <remove value="'"/>
+            <remove value="&quot;"/>
+          </valid>
+        </sanitizer>
+      </param>
+    </repeat>
+    <param name="param_algorithm_block_method_rt_block_size" type="integer" min="1" optional="True" value="5" label="Maximum number of scans to be summed up" help="(-rt_block_size) "/>
+    <param name="param_algorithm_block_method_rt_max_length" type="float" min="0.0" max="1e+11" optional="True" value="0.0" label="Maximum RT size of the block in seconds (0.0 = no size restriction)" help="(-rt_max_length) "/>
+    <param name="param_algorithm_precursor_method_mz_tolerance" type="float" min="0.0" optional="True" value="0.0001" label="Max m/z distance of the precursor entries of two spectra to be merged in [Da]" help="(-mz_tolerance) "/>
+    <param name="param_algorithm_precursor_method_rt_tolerance" type="float" min="0.0" optional="True" value="5.0" label="Max RT distance of the precursor entries of two spectra to be merged in [s]" help="(-rt_tolerance) "/>
+    <expand macro="advanced_options">
+      <param name="param_force" type="boolean" truevalue="-force" falsevalue="" checked="false" optional="True" label="Overwrite tool specific checks" help="(-force) "/>
+      <param name="param_algorithm_mz_binning_width" type="float" min="0.0" optional="True" value="0.0001" label="Max m/z distance of two peaks to be merged" help="(-mz_binning_width) "/>
+      <param name="param_algorithm_mz_binning_width_unit" type="select" optional="True" value="Da" label="Unit in which the distance between two peaks is given" help="(-mz_binning_width_unit) ">
+        <option value="Da">Da</option>
+        <option value="ppm">ppm</option>
+      </param>
+      <param name="param_algorithm_sort_blocks" type="select" optional="True" value="RT_ascending" label="Sort blocks by &lt;?&gt; before merging them (useful for precursor order)" help="(-sort_blocks) ">
+        <option value="RT_ascending">RT_ascending</option>
+        <option value=" RT_descending"> RT_descending</option>
+      </param>
+    </expand>
+  </inputs>
+  <outputs>
+    <data name="param_out" format="mzml"/>
+  </outputs>
+  <help>**What it does**
+
+Merges spectra (each MS level separately), increasing S/N ratios.
+
+
+For more information, visit http://ftp.mi.fu-berlin.de/OpenMS/release-documentation/html/TOPP_SpectraMerger.html</help>
+  <expand macro="references"/>
+</tool>