Calculate distances between the array of coordinates coord_a
and coord_b within a certain cutoff.
This function is a wrapper around different routines and data structures
for distance searches. It return a np.ndarray containing the distances.
Parameters
- coords_a: np.ndarray((N, 3), dtype=float)
- First coordinate array
- coords_b: np.ndarray((N, 3), dtype=float)
- Second coordinate array
- cutoff: float
- Maximum distance to search for
- periodic: False or np.ndarray((3,), dtype=float)
- If False, don’t consider periodic images. Otherwise
periodic is an array containing the periodicity in the
3 dimensions.
- method: “simple” | “cell-lists”
- The method to use. simple is a brute-force
distance search, kdtree uses scipy ckdtree module
(periodic not available) and cell-lists uses the cell
linked list method.