hdf5.py 文件源码

def _box_vectors_to_lengths_angles(box_vectors):

    unitcell_lengths = []
    for basis in box_vectors:
        unitcell_lengths.append(np.array([np.linalg.norm(frame_v) for frame_v in basis]))

    unitcell_angles = []
    for vs in box_vectors:

        angles = np.array([np.degrees(
                            np.arccos(np.dot(vs[i], vs[j])/
                                      (np.linalg.norm(vs[i]) * np.linalg.norm(vs[j]))))
                           for i, j in [(0,1), (1,2), (2,0)]])

        unitcell_angles.append(angles)

    unitcell_angles = np.array(unitcell_angles)

    return unitcell_lengths, unitcell_angles