Mercurial > repos > chemteam > gmx_restraints
diff restraints.xml @ 6:ca6a4740114e draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
| author | chemteam |
|---|---|
| date | Wed, 20 May 2020 13:01:45 -0400 |
| parents | 72c2b7992c26 |
| children |
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--- a/restraints.xml Fri May 08 07:46:08 2020 -0400 +++ b/restraints.xml Wed May 20 13:01:45 2020 -0400 @@ -1,7 +1,8 @@ -<tool id="gmx_restraints" name="Create GROMACS position restraints files" version="@VERSION@"> +<tool id="gmx_restraints" name="Create GROMACS position restraints files" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> <description>using genrestr</description> <macros> <import>macros.xml</import> + <token name="@GALAXY_VERSION@">0</token> </macros> <expand macro="requirements" /> @@ -10,8 +11,8 @@ ln -s '$gro_input' ./gro_input.gro && ln -s '$ndx_input' ./ndx_input.ndx && - echo '$index' | gmx genrestr -f ./gro_input.gro -n ./ndx_input.ndx -o posre.itp -fc $fc &>> verbose.txt - + echo '$index' | gmx genrestr -f ./gro_input.gro -n ./ndx_input.ndx -o tmp.itp -fc $fc &>> verbose.txt && + tail -n +2 tmp.itp > posre.itp ]]></command> <inputs> @@ -33,11 +34,12 @@ </outputs> <tests> <test> - <param name="gro_input" value="md_0_1.gro" /> - <param name="ndx_input" value="md_0_1.ndx" /> + <param name="gro_input" value="str_ions.gro" /> + <param name="ndx_input" value="index.ndx" /> <param name="fc" value="500 600 700" /> - <param name="index" value="16" /> - <output name="output1" file="posre_cl.itp" ftype="itp"/> + <param name="index" value="13" /> + <!-- Galaxy seems to think this output is a binary (?) --> + <output name="output1" file="posre_cl.itp" lines_diff="2"/> </test> </tests> <help><![CDATA[