sogen.py 文件源码

def get_new_id_seq(pos, numbers):
    """
    A helper function to produce the new sequence of the transformed
    structure. Algs is sort the position back to init and use the index
    to sort numbers.
    """
    # transfer the atom position into >=0 and <=1
    pos = np.around(pos, decimals=5)
    func_tofrac = np.vectorize(lambda x: round((x % 1), 3))
    o_pos = func_tofrac(pos)
    # round_o_pos = np.around(o_pos, decimals=3)
    # z, y, x = round_o_pos[:, 2], round_o_pos[:, 1], round_o_pos[:, 0]
    z, y, x = o_pos[:, 2], o_pos[:, 1], o_pos[:, 0]
    inds = np.lexsort((z, y, x))

    return inds