Mercurial > repos > fmercuri > packmol_daimoners
view macros_packmol.xml @ 2:bd6ee225b770 draft default tip
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author | fmercuri |
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date | Wed, 23 Jun 2021 21:28:40 +0000 |
parents | 5aa551c0c10e |
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<macros> <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."> <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" 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"> <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> <option value="sphere">sphere</option> <option value="ellipsoid">ellipsoid </option> <option value="plane">plane</option> <option value="cylinder">cylinder</option> </param> <when value="fixed"> <param name="center" type="select" label="Center" help="center"> <option value="Yes">yes</option> <option value="No">no</option> </param> <param name="x" type="float" value="0.0" label="x" /> <param name="y" type="float" value="0.0" label="y" /> <param name="z" type="float" value="0.0" label="z" /> <param name="a" type="float" value="0.0" label="a" /> <param name="b" type="float" value="0.0" label="b" /> <param name="g" type="float" value="0.0" label="g" /> </when> <when value="cube"> <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> <option value="inside">inside</option> <option value="outside">outside</option> </param> <param name="xmin" type="float" value="0.0" label="xmin" /> <param name="ymin" type="float" value="0.0" label="ymin" /> <param name="zmin" type="float" value="0.0" label="zmin" /> <param name="d" type="float" value="40.0" label="d" /> </when> <when value="box"> <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> <option value="inside">inside</option> <option value="outside">outside</option> </param> <param name="xmin" type="float" value="0.0" label="xmin" /> <param name="ymin" type="float" value="0.0" label="ymin" /> <param name="zmin" type="float" value="0.0" label="zmin" /> <param name="xmax" type="float" value="40.0" label="xmax" /> <param name="ymax" type="float" value="40.0" label="ymax" /> <param name="zmax" type="float" value="40.0" label="zmax" /> </when> <when value="sphere"> <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> <option value="inside">inside</option> <option value="outside">outside</option> </param> <param name="a" type="float" value="0.0" label="a" /> <param name="b" type="float" value="0.0" label="b" /> <param name="c" type="float" value="0.0" label="c" /> <param name="d" type="float" value="40.0" label="d" /> </when> <when value="ellipsoid"> <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> <option value="inside">inside</option> <option value="outside">outside</option> </param> <param name="a1" type="float" value="0.0" label="a1" /> <param name="b1" type="float" value="0.0" label="b1" /> <param name="c1" type="float" value="0.0" label="c1" /> <param name="a2" type="float" value="20.0" label="a2" /> <param name="b2" type="float" value="20.0" label="b2" /> <param name="c2" type="float" value="20.0" label="c2" /> <param name="d" type="float" value="40.0" label="d" /> </when> <when value="plane"> <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> <option value="over">over</option> <option value="below">below</option> </param> <param name="a" type="float" value="0.0" label="a" /> <param name="b" type="float" value="0.0" label="b" /> <param name="c" type="float" value="0.0" label="c" /> <param name="d" type="float" value="10.0" label="d" /> </when> <when value="cylinder"> <param name="placement" type="select" label="Choose placement of molecules" help="Choose the placement of the molecules"> <option value="inside">inside</option> <option value="outside">outside</option> </param> <param name="a1" type="float" value="0.0" label="a1" /> <param name="b1" type="float" value="0.0" label="b1" /> <param name="c1" type="float" value="0.0" label="c1" /> <param name="a2" type="float" value="40.0" label="a2" /> <param name="b2" type="float" value="40.0" label="b2" /> <param name="c2" type="float" value="40.0" label="c2" /> <param name="d" type="float" value="10.0" label="d" /> <param name="l" type="float" value="10.0" label="l" /> </when> </conditional> </repeat> </section> </repeat> </xml> </macros>