Mercurial > repos > chemteam > gmx_setup

comparison setup.xml @ 12:4da9ee404eab draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 7a25958195ccc8f448dd64ddcc36e8f5e5979d8b"
author chemteam
date Wed, 20 May 2020 13:03:07 -0400
parents c7bcae9fe040
children 1d4dd4f908d4
comparison
equal deleted inserted replaced
11:8b2553f4f114 12:4da9ee404eab
1 <tool id="gmx_setup" name="GROMACS initial setup" version="@VERSION@"> 1 <tool id="gmx_setup" name="GROMACS initial setup" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>of topology and GRO structure file</description> 2 <description>of topology and GRO structure file</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token>
5 </macros> 6 </macros>
6 7
7 <expand macro="requirements" /> 8 <expand macro="requirements" />
8 9
9 <command detect_errors="exit_code"><![CDATA[ 10 <command detect_errors="exit_code"><![CDATA[
54 <data name="output3" format="itp" from_work_dir="posres.itp"/> 55 <data name="output3" format="itp" from_work_dir="posres.itp"/>
55 <expand macro="log_outputs" /> 56 <expand macro="log_outputs" />
56 </outputs> 57 </outputs>
57 <tests> 58 <tests>
58 <test> 59 <test>
59 <param name="pdb_input" value="1AKI.pdb" /> 60 <param name="pdb_input" value="init.pdb" />
60 <param name="water" value="spce" /> 61 <param name="water" value="spce" />
61 <param name="ff" value="oplsaa" /> 62 <param name="ff" value="oplsaa" />
62 <param name="ignore_h" value="no" /> 63 <param name="ignore_h" value="no" />
63 <param name="box_d" value="1.0" />
64 <param name="box_type" value="cubic" />
65 <output name="output1" file="topol.top" ftype="top" compare="diff" lines_diff="20"/> 64 <output name="output1" file="topol.top" ftype="top" compare="diff" lines_diff="20"/>
66 <output name="output2" file="processed.gro" ftype="gro"/> 65 <output name="output2" file="processed.gro" ftype="gro"/>
67 <output name="output3" file="posres.itp" ftype="itp"/> 66 <output name="output3" file="posres.itp" ftype="itp"/>
68 </test> 67 </test>
69 </tests> 68 </tests>