Mercurial > repos > chemteam > gmx_trj

comparison trj.xml @ 4:9363254ef848 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 12:58:22 -0400
parents e9cc595562b8
children cdf93d057569
comparison
equal deleted inserted replaced
3:6ac5f450ad31 4:9363254ef848
1 <tool id="gmx_trj" name="Modify/convert GROMACS trajectories" version="@VERSION@"> 1 <tool id="gmx_trj" name="Modify/convert GROMACS trajectories" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>using trjconv and trjcat</description> 2 <description>using trjconv and trjcat</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[
123 <param name="e" value="-1" /> 124 <param name="e" value="-1" />
124 <param name="dt" value="0" /> 125 <param name="dt" value="0" />
125 <param name="cat" value="true" /> 126 <param name="cat" value="true" />
126 <output name="output" file="trjcat.xtc" ftype="xtc"/> 127 <output name="output" file="trjcat.xtc" ftype="xtc"/>
127 </test> 128 </test>
128 <test> 129 <!-- <test> -->
129 <!-- echo '1 1' | gmx trjconv -f npt.xtc -s npt.tpr -n -center -pbc mol -ur compact -o npt_c.xtc --> 130 <!-- echo '1 1' | gmx trjconv -f npt.xtc -s npt.tpr -n -center -pbc mol -ur compact -o npt_c.xtc -->
130 <param name="trj_op" value="trjconv" /> 131 <!-- <param name="trj_op" value="trjconv" />
131 <param name="trj_input" value="npt.xtc" /> 132 <param name="trj_input" value="npt.xtc" />
132 <param name="str_input" value="npt.tpr" ftype="tpr"/> 133 <param name="str_input" value="npt.tpr" ftype="tpr"/>
133 <param name="ndx_input" value="index.ndx" /> 134 <param name="ndx_input" value="index.ndx" />
134 <param name="b" value="0" /> 135 <param name="b" value="0" />
135 <param name="e" value="-1" /> 136 <param name="e" value="-1" />
139 <param name="center" value="true" /> 140 <param name="center" value="true" />
140 <param name="pbc" value="mol" /> 141 <param name="pbc" value="mol" />
141 <param name="ur" value="compact" /> 142 <param name="ur" value="compact" />
142 <param name="ur" value="tric" /> 143 <param name="ur" value="tric" />
143 <output name="output" file="trjconv.xtc" ftype="xtc"/> 144 <output name="output" file="trjconv.xtc" ftype="xtc"/>
144 </test> 145 </test> -->
145 </tests> 146 </tests>
146 <help><![CDATA[ 147 <help><![CDATA[
147 148
148 .. class:: infomark 149 .. class:: infomark
149 150