Mercurial > repos > chemteam > packmol
diff macros_packmol.xml @ 2:539fb45630e6 draft default tip
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem commit 3b99f08f22b9e0c16c0a0adc82f8c16c1a25cedf"
| author | chemteam |
|---|---|
| date | Mon, 07 Oct 2019 12:46:54 -0400 |
| parents | 0b8a0ce446f5 |
| children |
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--- a/macros_packmol.xml Fri Aug 30 15:02:54 2019 -0400 +++ b/macros_packmol.xml Mon Oct 07 12:46:54 2019 -0400 @@ -3,12 +3,12 @@ <repeat name="@NAME@" min="1" max="@MAX_NUM@" title="Select input file(s):"> <param name="input" type="data" format="@FORMAT@" label="@LABEL@" help="@HELP_TEXT@"/> <section name="structureparams" title="Structure Parameters (Make Changes!)" expanded="false"> - <param name="number" type="integer" multiple="True" value="100" /> - <param name="radius" type="float" multiple="True" value="1.0" /> - <param name="resnumbers" type="integer" multiple="True" value="0" help="Default is to number 1 to n for type 1 and 1 to n for type 2"/> + <param name="number" label="Number" type="integer" multiple="True" value="100" help="How many molecules to create"/> + <param name="radius" label="Radius" type="float" multiple="True" value="1.0" help="Molecular radius (angstroms)"/> + <param name="resnumbers" label="Resnumbers" type="integer" multiple="True" value="0" help="Default is to number 1 to n for type 1 and 1 to n for type 2"/> <repeat name="constraints_repeat" min="1" max="3" title="Select constraint(s) to apply:"> <conditional name="constraints"> - <param name="constraint" type="select" label="Shape Constraint selection" help="Choose the constraint for the molecules"> + <param name="constraint" type="select" label="Shape constraint selection" help="Choose the constraint for the molecules"> <option value="fixed">fixed - hold 1 molecule in fixed position (hardcoded number=1) Exclusive other constraints not possible</option> <option selected="True" value="cube">cube</option> <option value="box">box</option>