Mercurial > repos > chemteam > gmx_trj
comparison macros.xml @ 10:95fa9dfbc4bb draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 0941b05e72c90bcf5521efa52767390864be5033"
| author | chemteam |
|---|---|
| date | Wed, 01 Dec 2021 15:30:35 +0000 |
| parents | dedfe3ac671c |
| children | aefa274e0126 |
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| 9:dedfe3ac671c | 10:95fa9dfbc4bb |
|---|---|
| 75 <data name="report" format="txt" from_work_dir="verbose.txt" label="GROMACS log file on ${on_string}"> | 75 <data name="report" format="txt" from_work_dir="verbose.txt" label="GROMACS log file on ${on_string}"> |
| 76 <filter>capture_log</filter> | 76 <filter>capture_log</filter> |
| 77 </data> | 77 </data> |
| 78 </xml> | 78 </xml> |
| 79 | 79 |
| 80 <xml name="xvg_or_tab"> | |
| 81 <param argument="fmt" type='select' label="Output format" help="Format for output; either standard GROMACS XVG, or Galaxy tabular file."> | |
| 82 <option value="xvg">GROMACS XVG format</option> | |
| 83 <option value="tabular" selected="true">Galaxy tabular</option> | |
| 84 </param> | |
| 85 </xml> | |
| 86 | |
| 87 <xml name="xvg_or_tab_outputs" token_name="" token_label=""> | |
| 88 <data name="output1" format="xvg" from_work_dir="@NAME@.xvg" label="@LABEL@"> | |
| 89 <filter>fmt == 'xvg'</filter> | |
| 90 </data> | |
| 91 <data name="output2" format="tabular" from_work_dir="@NAME@.tabular" label="@LABEL@"> | |
| 92 <filter>fmt == 'tabular'</filter> | |
| 93 </data> | |
| 94 </xml> | |
| 95 | |
| 80 <xml name="test_params"> | 96 <xml name="test_params"> |
| 81 <param name="mdpfile" value="default" /> | 97 <param name="mdpfile" value="default" /> |
| 82 <param name="step_length" value="0.002"/> | 98 <param name="step_length" value="0.002"/> |
| 83 <param name="md_steps" value="500"/> | 99 <param name="md_steps" value="500"/> |
| 84 <param name="write_freq" value="50"/> | 100 <param name="write_freq" value="50"/> |