scaffold.py 文件源码

def get_cell(self):

        # from fractions import Fraction

        marr = np.array(self._matrix, dtype=np.float64).reshape((3, 3))
        g_arr = self._sites_grid.to_array()
        d = self.depth
        w = self.width
        l = self.length

        arr_bas = marr*np.array([d, w, l], dtype=np.int).reshape((3, 1))
        grid_position = np.array([p for p in CStru._yield_position(d, w, l)])
        frac = np.array([1/d, 1/w, 1/l], dtype=np.float64).reshape((1, 3))
        # round_frac = np.around(frac, decimals=22)
        arr_pos = grid_position * frac
        arr_num = np.array([i for i in g_arr.flat])

        return (arr_bas, arr_pos, arr_num)