Mercurial > repos > chemteam > gmx_sim

changeset 5:74f218975511 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3786d1760d039118fa87c5df52d59eec0a5781a3"
author chemteam
date Fri, 10 Jan 2020 17:28:52 +0000
parents fc287161befc
children 6be714a09dc2
files sim.xml
diffstat 1 files changed, 6 insertions(+), 3 deletions(-) [+]
line wrap: on
line diff
--- a/sim.xml	Wed Dec 18 20:19:28 2019 +0000
+++ b/sim.xml	Fri Jan 10 17:28:52 2020 +0000
@@ -1,4 +1,4 @@
-<tool id="gmx_sim" name="GROMACS simulation" version="@VERSION@">
+<tool id="gmx_sim" name="GROMACS simulation" version="@VERSION@.1">
     <description>for system equilibration or data collection</description>
     <macros>
         <import>macros.xml</import>
@@ -243,10 +243,13 @@
         <data name="output6" format="edr" from_work_dir="outp.edr">
             <filter>outps["edr_out"] == 'true'</filter>
         </data>
-        <collection name="output7" type="list">
+        <data name="output7" format="xvg" from_work_dir="outp_pullf.xvg">
+            <filter>outps["xvg_out"] == 'true'</filter>
+        </data>
+        <!-- <collection name="output7" type="list">
             <discover_datasets pattern="(?P&lt;designation&gt;.*)\.xvg" visible="true" directory="." />
             <filter>outps["xvg_out"] == 'true'</filter>
-        </collection>
+        </collection> -->
         <data name="output8" format="binary" from_work_dir="outp.tpr">
             <filter>outps["tpr_out"] == 'true'</filter>
         </data>