replicate

mdhelper.algorithm.utility.replicate(cell_dims: ndarray[float], cell_pos: ndarray[float], n_cells: ndarray[int]) → ndarray[float]

Replicate point(s) in an unit cell along the $x$-, $y$-, and $z$-directions.

Parameters:

cell_dimsnumpy.ndarray

Dimensions of the unit cell.

Shape: $(3,)$.

cell_posnumpy.ndarray

Positions of the $N$ points inside the unit cell.

Shape: $(N,3)$.

n_cellsnumpy.ndarray

Number of times to replicate the unit cell in each direction.

Shape: $(3,)$.

Returns:

posnumpy.ndarray

Positions of the original and replicated points.