diff pepnovo_adapter.xml @ 2:cf0d72c7b482 draft

Update.

--- a/pepnovo_adapter.xml	Wed Dec 19 00:33:53 2012 -0500
+++ b/pepnovo_adapter.xml	Fri May 10 17:31:05 2013 -0400
@@ -1,11 +1,13 @@
 <tool id="pepnovo_adapter" version="0.1.0" name="PepNovo (OpenMS)">
   <description>
-
   </description>
-  <requirements>
-    <requirement type="package">openms</requirement>
+  <macros>
+    <import>macros.xml</import>
+  </macros>
+  <expnad macro="stdio" />
+  <expand macro="requires">
     <requirement type="package">pepnovo</requirement>
-  </requirements>
+  </expand>
   <command interpreter="python">
     openms_wrapper.py 
 #if $input_block.do_clean
@@ -22,17 +24,18 @@
 #end if
 out=${out}
 model_directory=@PEPNOVO_MODELS_PATH@
-pepnovo_executable=@PEPNOVO_EXECUTABLE_PATH@
+pepnovo_executable=@WHICH(PepNovo)@
 temp_data_directory=.
 model=${model}
 digest=${digest}
-#if $corrections != "none"
+num_solutions=${num_solutions}
+#if str($corrections) != "none"
 correct_pm=true
 #end if
-#if $corrections == "mass"
+#if str($corrections) == "mass"
 use_spectrum_charge=true
 #end if
-#if $corrections == "mz"
+#if str($corrections) == "mz"
 use_spectrum_mz=true
 #end if
 $quality_filter
@@ -42,6 +45,14 @@
 #if $override_fragment.do_override
 fragment_tolerance=${override_fragment.fragment_tolerance}
 #end if
+#set $fixed_mods_str=",".join([str($fixed_mod.fixed_mod) for $fixed_mod in $fixed_mods])
+#if $fixed_mods_str
+fixed_modifications=$fixed_mods_str
+#end if
+#set $variable_mods_str=",".join([str($variable_mod.variable_mod) for $variable_mod in $variable_mods])
+#if $variable_mods_str
+variable_modifications=$variable_mods_str
+#end if
 </configfile>
     <configfile name="inputConfig">[simple_options]
 in=${input_block.input1}
@@ -52,7 +63,7 @@
   </configfiles>
   <inputs>
     <conditional name="input_block">
-      <param name="do_clean" type="boolean" label="Process input peak list" description="The version of PepNovo used by this tool takes only mzXML files and even then fails to parse many valid such files. Enabling this option will run the input peak list (mzXML or otherwise) through the OpenMS FileConverter application to hopefully produce an mzXML file suiteable for PepNovo." />
+      <param name="do_clean" type="boolean" label="Process input peak list" description="The version of PepNovo used by this tool takes only mzXML files and even then fails to parse many valid such files. Enabling this option will run the input peak list (mzXML or otherwise) through the OpenMS FileConverter application to hopefully produce an mzXML file suitable for PepNovo." />
       <when value="true">
         <param name="input1" type="data" format="mzxml,mzml,mgf,ms2" label="Input peak list" />
       </when>
@@ -76,6 +87,22 @@
       <option value="mz">Find optimal precursor m/z values.</option>
       <option value="charge">Find optimal charge values.</option>
     </param>
+    <repeat name="fixed_mods" title="Fixed Modification">
+      <param name="fixed_mod" type="select" label="Fixed Modification">
+        <options from_file="openms_mods.loc">
+          <column name="name" index="0" />
+          <column name="value" index="0" />
+        </options>
+      </param>
+    </repeat>
+    <repeat name="variable_mods" title="Variable Modification">
+      <param name="variable_mod" type="select" label="Variable Modification">
+        <options from_file="openms_mods.loc">
+          <column name="name" index="0"/>
+          <column name="value" index="0" />
+        </options>
+      </param>
+    </repeat>
     <param name="quality_filter" type="boolean" checked="true" label="Filter low quality spectra" truevalue="no_quality_filter=true" falsevalue=""/>
     <conditional name="override_pm">
       <param name="do_override" type="boolean" label="Override model's percursor mass tolerance" />
@@ -97,6 +124,9 @@
       <when value="false">
       </when>
     </conditional>
+    <param name="num_solutions" type="integer" label="Number of Solutions" value="20">
+      <validator type="in_range" message="1 &lt;= Number of Solutions &lt;= 2000" min="1" max="2000"/>
+    </param>
   </inputs>
   <outputs>
     <data format="idxml" name="out" />