Mercurial > repos > chemteam > gmx_restraints

comparison macros.xml @ 11:f9dd1349d76d draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/gromacs commit 0941b05e72c90bcf5521efa52767390864be5033"
author chemteam
date Wed, 01 Dec 2021 15:32:31 +0000
parents 3f50a097ff35
children 455470c9d8e6
comparison
equal deleted inserted replaced
10:3f50a097ff35 11:f9dd1349d76d
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"/>