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comparison macros_packmol.xml @ 2:539fb45630e6 draft default tip

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"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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1:ddb1ae2cf028 2:539fb45630e6
1 <macros> 1 <macros>
2 <xml name="multiple_input" token_name="input_files" token_max_num="10" token_format="txt" token_label="Sparse matrix file (.mtx, .txt)" token_help_text="Specify a sparse matrix file in .txt format."> 2 <xml name="multiple_input" token_name="input_files" token_max_num="10" token_format="txt" token_label="Sparse matrix file (.mtx, .txt)" token_help_text="Specify a sparse matrix file in .txt format.">
3 <repeat name="@NAME@" min="1" max="@MAX_NUM@" title="Select input file(s):"> 3 <repeat name="@NAME@" min="1" max="@MAX_NUM@" title="Select input file(s):">
4 <param name="input" type="data" format="@FORMAT@" label="@LABEL@" help="@HELP_TEXT@"/> 4 <param name="input" type="data" format="@FORMAT@" label="@LABEL@" help="@HELP_TEXT@"/>
5 <section name="structureparams" title="Structure Parameters (Make Changes!)" expanded="false"> 5 <section name="structureparams" title="Structure Parameters (Make Changes!)" expanded="false">
6 <param name="number" type="integer" multiple="True" value="100" /> 6 <param name="number" label="Number" type="integer" multiple="True" value="100" help="How many molecules to create"/>
7 <param name="radius" type="float" multiple="True" value="1.0" /> 7 <param name="radius" label="Radius" type="float" multiple="True" value="1.0" help="Molecular radius (angstroms)"/>
8 <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"/> 8 <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"/>
9 <repeat name="constraints_repeat" min="1" max="3" title="Select constraint(s) to apply:"> 9 <repeat name="constraints_repeat" min="1" max="3" title="Select constraint(s) to apply:">
10 <conditional name="constraints"> 10 <conditional name="constraints">
11 <param name="constraint" type="select" label="Shape Constraint selection" help="Choose the constraint for the molecules"> 11 <param name="constraint" type="select" label="Shape constraint selection" help="Choose the constraint for the molecules">
12 <option value="fixed">fixed - hold 1 molecule in fixed position (hardcoded number=1) Exclusive other constraints not possible</option> 12 <option value="fixed">fixed - hold 1 molecule in fixed position (hardcoded number=1) Exclusive other constraints not possible</option>
13 <option selected="True" value="cube">cube</option> 13 <option selected="True" value="cube">cube</option>
14 <option value="box">box</option> 14 <option value="box">box</option>
15 <option value="sphere">sphere</option> 15 <option value="sphere">sphere</option>
16 <option value="ellipsoid">ellipsoid </option> 16 <option value="ellipsoid">ellipsoid </option>