amep.pbc.kdtree

amep.pbc.kdtree(coords: ndarray, box_boundary: ndarray, pbc: bool = True) → KDTree

Creates a scipy.spatial._kdtree.KDTree object with and without considering periodic boundary conditions.

Parameters:

• coords (np.ndarray) – Particle coordinates as array of shape (N,3).

• box_boundary (np.ndarray of shape (3,2)) – Boundary of the simulation box in the form of np.array([[xmin, xmax], [ymin, ymax], [zmin, zmax]]).

• pbc (bool, optional) – If True, periodic boundary conditions are considered. The default is True.

Returns:

KDTree object.

Return type:

scipy.spatial._kdtree.KDTree