Mercurial > repos > chemteam > gmx_trj

diff trj.xml @ 1:e9cc595562b8 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit e40a6ea54592a2c6e40e44bbad52985fcdcaddb3"
author chemteam
date Thu, 13 Feb 2020 03:51:40 -0500
parents bb0053c4e4f2
children 9363254ef848
line wrap: on
line diff
--- a/trj.xml	Tue Jan 21 07:29:43 2020 -0500
+++ b/trj.xml	Thu Feb 13 03:51:40 2020 -0500
@@ -44,7 +44,7 @@
     -b '$time.b'
     -dt '$time.dt'
     -o ./output.${output_format} &&
-      
+    &>> verbose.txt &&
     mv ./output.${output_format} '$output'
 
     ]]></command>
@@ -77,13 +77,13 @@
                 </param>
                 <param name="ur" type="select" label="Unit cell representation" >
                     <option value="rect">rect</option>
-                    <option value="tric" selected="true">tric</option>
-                    <option value="zero">zero</option>
+                    <option value="tric">tric</option>
+                    <option value="compact">compact</option>
                 </param>
                 <param name="boxcenter" type="select" label="Center for PBC and centering treatment" >
                     <option value="rect">rect</option>
-                    <option value="tric">tric</option>
-                    <option value="compact">compact</option>
+                    <option value="tric" selected="true">tric</option>
+                    <option value="zero">zero</option>
                 </param>
             </when>
             <when value="trjcat">
@@ -109,7 +109,7 @@
             <change_format>
                 <when input="output_format" value="trr" format="trr"/>
                 <when input="output_format" value="xtc" format="xtc"/>
-                <when input="output_format" value="gro" format="dcd"/>
+                <when input="output_format" value="gro" format="gro"/>
                 <when input="output_format" value="pdb" format="pdb"/>
             </change_format>
         </data>