Mercurial > repos > chemteam > packmol

comparison template.j2 @ 2:9d1e7348f7a8 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 12:35:00 -0400
parents 9a9768ad0f81
children
comparison
equal deleted inserted replaced
1:090546cfd52c 2:9d1e7348f7a8
3 3
4 tolerance {{ allparams.tolerance }} 4 tolerance {{ allparams.tolerance }}
5 nloop {{ allparams.nloop }} 5 nloop {{ allparams.nloop }}
6 maxit {{ allparams.maxit }} 6 maxit {{ allparams.maxit }}
7 seed {{ allparams.seed }} 7 seed {{ allparams.seed }}
8 filetype {{packmol_format.selected_format}} 8 filetype pdb
9 output {{outfile}} 9 output {{outfile}}
10 10
11 {% for struct in packmol_format.packmol_inputs %} 11 {% for struct in packmol_inputs %}
12 structure {{struct.file}} 12 structure {{struct.file}}
13 # Galaxy datasetname - {{struct.datasetname}} 13 # Galaxy datasetname - {{struct.datasetname}}
14 number {{struct.structureparams.number}} 14 number {{struct.structureparams.number}}
15 radius {{struct.structureparams.radius}} 15 radius {{struct.structureparams.radius}}
16 resnumbers {{struct.structureparams.resnumbers}} 16 resnumbers {{struct.structureparams.resnumbers}}