biotite.structure.repeat_box_coord

biotite.structure.repeat_box_coord(coord, box, amount=1)

Similar to repeat_box(), repeat the coordinates in a box by duplicating and placing them in adjacent boxes.

Parameters

coordndarray, dtype=float, shape=(n,3) or shape=(m,n,3)

The coordinates to be repeated.

boxndarray, dtype=float, shape=(3,3) or shape=(m,3,3)

The reference box. If only one box is provided, i.e. the shape is (3,3), the box is used for all models m, if the coordinates shape is (m,n,3).

amountint, optional

The amount of boxes that are created in each direction of the central box. Hence, the total amount of boxes is \((1 + 2 \cdot \text{amount}) ^ 3\). By default, one box is created in each direction, totalling in 27 boxes.

Returns

repeatedndarray, dtype=float, shape=(p,3) or shape=(m,p,3)

The repeated coordinates, with the same dimension as the input coord. Includes the original coordinates (central box) in the beginning of the array.

indicesndarray, dtype=int, shape=(p,3)

Indices to the coordinates in the original array. Equal to numpy.tile(np.arange(coord.shape[-2]), (1 + 2 * amount) ** 3).