%load_ext autoreload
%autoreload 2

import molsysmt as msm

Shape from angles

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')

angles_cub = msm.get(molsys_cub, element='system', box_angles=True)
msm.pbc.get_shape_from_angles(angles_cub)

'cubic'

angles_oct = msm.get(molsys_oct, element='system', box_angles=True)
msm.pbc.get_shape_from_angles(angles_oct)

'truncated octahedral'

angles_dod = msm.get(molsys_dod, element='system', box_angles=True)
msm.pbc.get_shape_from_angles(angles_dod)

'rhombic dodecahedral'