%load_ext autoreload
%autoreload 2

import molsysmt as msm

Get shape from box

molsys = msm.convert(msm.systems['Met-enkephalin']['met_enkephalin.h5msm'])

molsys_cub = msm.build.solvate(molsys, box_shape='cubic', clearance='14.0 angstroms', engine='PDBFixer')
molsys_oct = msm.build.solvate(molsys, box_shape='truncated octahedral',  clearance='14.0 angstroms', engine='PDBFixer')
molsys_dod = msm.build.solvate(molsys, box_shape='rhombic dodecahedral', clearance='14.0 angstroms', engine='PDBFixer')

vectors_cub = msm.get(molsys_cub, element='system', box=True)
msm.pbc.get_shape_from_box(vectors_cub)

'cubic'

vectors_oct = msm.get(molsys_oct, element='system', box=True)
msm.pbc.get_shape_from_box(vectors_oct)

'truncated octahedral'

vectors_dod = msm.get(molsys_dod, element='system', box=True)
msm.pbc.get_shape_from_box(vectors_dod)

'rhombic dodecahedral'