%load_ext autoreload
%autoreload 2

import molsysmt as msm

Get angles from vectors#

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')

box = msm.get(molsys_cub, element='system', box=True)
msm.pbc.get_angles_from_box(box)
Magnitude
[[89.99998127603166 89.99998127603166 89.99998127603166]]
Unitsdegree
box = msm.get(molsys_oct, element='system', box=True)
msm.pbc.get_angles_from_box(box)
Magnitude
[[70.5287554536443 109.47120709841901 70.5287554536443]]
Unitsdegree
box = msm.get(molsys_dod, element='system', box=True)
msm.pbc.get_angles_from_box(box)
Magnitude
[[60.00002571454079 60.00002571454079 89.99998127603166]]
Unitsdegree