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comparison sim.xml @ 12:73008ef1f487 draft

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 1bf804ff637b03d2c4b6c8a9ff1cc5dfd53d1c0b"
author chemteam
date Thu, 19 Aug 2021 15:42:54 +0000
parents 807aa4c9293d
children da8753545526
comparison
equal deleted inserted replaced
11:807aa4c9293d 12:73008ef1f487
1 <tool id="gmx_sim" name="GROMACS simulation" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> 1 <tool id="gmx_sim" name="GROMACS simulation" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@">
2 <description>for system equilibration or data collection</description> 2 <description>for system equilibration or data collection</description>
3 <macros> 3 <macros>
4 <import>macros.xml</import> 4 <import>macros.xml</import>
5 <token name="@GALAXY_VERSION@">0</token> 5 <token name="@GALAXY_VERSION@">1</token>
6 </macros> 6 </macros>
7 <expand macro="requirements" /> 7 <expand macro="requirements" />
8 <command detect_errors="exit_code"><![CDATA[ 8 <command detect_errors="exit_code"><![CDATA[
9 #if $sets.mdp.mdpfile == "custom": 9 #if $sets.mdp.mdpfile == "custom":
10 ln -s '$sets.mdp.mdp_input' ./md.mdp && 10 ln -s '$sets.mdp.mdp_input' ./md.mdp &&
253 <filter>outps["edr_out"] == 'true'</filter> 253 <filter>outps["edr_out"] == 'true'</filter>
254 </data> 254 </data>
255 <data name="output7" format="xvg" from_work_dir="outp_pullf.xvg"> 255 <data name="output7" format="xvg" from_work_dir="outp_pullf.xvg">
256 <filter>outps["xvg_out"] == 'true'</filter> 256 <filter>outps["xvg_out"] == 'true'</filter>
257 </data> 257 </data>
258 <data name="output7_1" format="xvg" from_work_dir="outp.xvg">
259 <filter>outps["xvg_out"] == 'true'</filter>
260 </data>
258 <!-- <collection name="output7" type="list"> 261 <!-- <collection name="output7" type="list">
259 <discover_datasets pattern="(?P&lt;designation&gt;.*)\.xvg" visible="true" directory="." /> 262 <discover_datasets pattern="(?P&lt;designation&gt;.*)\.xvg" visible="true" directory="." />
260 <filter>outps["xvg_out"] == 'true'</filter> 263 <filter>outps["xvg_out"] == 'true'</filter>
261 </collection> --> 264 </collection> -->
262 <data name="output8" format="binary" from_work_dir="outp.tpr"> 265 <data name="output8" format="binary" from_work_dir="outp.tpr">