def rotate_atoms(atomlist, axis, angle): """ rotate all atoms around an axis """ R = MolCo.rotation_matrix(axis, angle) atomlist_rot = [] for (Z, pos) in atomlist: atomlist_rot.append((Z, np.dot(R, pos))) return atomlist_rot
def __init__(self, axis, angle): self.axis = axis self.angle = angle self.R = MolCo.rotation_matrix(axis, angle) self.S = MolCo.reflection_matrix(axis)