scaffold.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=3)
        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