%load_ext autoreload
%autoreload 2

import molsysmt as msm
import numpy as np

Rotating coordinates

rotation accepts one proper 3 × 3 rotation matrix, one matrix per frame, or one matrix per atom and frame. Matrices must be finite, orthonormal, and have determinant +1, so distances and handedness are preserved.

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

msm.view(molsys, standard=True)

rotation = [[1.0, 0.0, 0.0], [0.0, 0.0, -1.0], [0.0, 1.0, 0.0]]

molsys2 = msm.structure.rotate(molsys, rotation=rotation)

msm.view(msm.merge([molsys, molsys2]), standard=True)