Mercurial > repos > chemteam > gmx_sim
comparison sim.xml @ 5:171ce1253b19 draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/gromacs commit 3786d1760d039118fa87c5df52d59eec0a5781a3"
| author | chemteam |
|---|---|
| date | Fri, 10 Jan 2020 12:34:53 -0500 |
| parents | cdaed42b4223 |
| children | a97dcfc23b4b |
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| 4:cdaed42b4223 | 5:171ce1253b19 |
|---|---|
| 1 <tool id="gmx_sim" name="GROMACS simulation" version="@VERSION@"> | 1 <tool id="gmx_sim" name="GROMACS simulation" version="@VERSION@.1"> |
| 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 </macros> | 5 </macros> |
| 6 <expand macro="requirements" /> | 6 <expand macro="requirements" /> |
| 241 <filter>outps["cpt_out"] == 'true'</filter> | 241 <filter>outps["cpt_out"] == 'true'</filter> |
| 242 </data> | 242 </data> |
| 243 <data name="output6" format="edr" from_work_dir="outp.edr"> | 243 <data name="output6" format="edr" from_work_dir="outp.edr"> |
| 244 <filter>outps["edr_out"] == 'true'</filter> | 244 <filter>outps["edr_out"] == 'true'</filter> |
| 245 </data> | 245 </data> |
| 246 <collection name="output7" type="list"> | 246 <data name="output7" format="xvg" from_work_dir="outp_pullf.xvg"> |
| 247 <filter>outps["xvg_out"] == 'true'</filter> | |
| 248 </data> | |
| 249 <!-- <collection name="output7" type="list"> | |
| 247 <discover_datasets pattern="(?P<designation>.*)\.xvg" visible="true" directory="." /> | 250 <discover_datasets pattern="(?P<designation>.*)\.xvg" visible="true" directory="." /> |
| 248 <filter>outps["xvg_out"] == 'true'</filter> | 251 <filter>outps["xvg_out"] == 'true'</filter> |
| 249 </collection> | 252 </collection> --> |
| 250 <data name="output8" format="binary" from_work_dir="outp.tpr"> | 253 <data name="output8" format="binary" from_work_dir="outp.tpr"> |
| 251 <filter>outps["tpr_out"] == 'true'</filter> | 254 <filter>outps["tpr_out"] == 'true'</filter> |
| 252 </data> | 255 </data> |
| 253 | 256 |
| 254 <expand macro="log_outputs" /> | 257 <expand macro="log_outputs" /> |