Mercurial > repos > bgruening > confab

diff confab.xml @ 4:6c8f72ee4a51

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Uploaded
author bgruening
date Sat, 11 May 2013 17:13:50 -0400
parents e7bb18ef7f54
children 6eb2a0358b9c
line wrap: on
line diff
--- a/confab.xml	Fri Apr 26 11:09:51 2013 -0400
+++ b/confab.xml	Sat May 11 17:13:50 2013 -0400
@@ -1,5 +1,6 @@
 <tool id="confab" name="Conformer calculation" version="0.1">
     <description>for molecules (confab)</description>
+    <parallelism method="multi" split_inputs="infile" split_mode="to_size" split_size="100" shared_inputs="" merge_outputs="outfile"></parallelism>
     <requirements>
         <requirement type="package" version="1.0.1">confab</requirement>
     </requirements>
@@ -14,7 +15,7 @@
         $outfile 2>&#38;1
     </command>
     <inputs>
-        <param name="infile" type="data" format="sdf,pdb,mol2" label="Dataset" help="Dataset missing? See TIP below"/>
+        <param name="infile" type="data" format="sdf,mol2" label="Dataset" help="Dataset missing? See TIP below"/>
         <param name='RMSD' type='float' value='0.5' label='RMSD cutoff (in Angstrom)' />
         <param name='energy' type='float' value='50.0' label='Energy cutoff (in kcal/mol)' />
         <param name='conformers' type='integer' value='100000' label='Max number of conformers to test' />