NeighborList(cutoffs, skin=0.3, sorted=False, self_interaction=True, bothways=False)¶
Neighbor list object.
- cutoffs: list of float
- List of cutoff radii - one for each atom. If the spheres (defined by their cutoff radii) of two atoms overlap, they will be counted as neighbors.
- skin: float
- If no atom has moved more than the skin-distance since the
last call to the
update()method, then the neighbor list can be reused. This will save some expensive rebuilds of the list, but extra neighbors outside the cutoff will be returned.
- self_interaction: bool
- Should an atom return itself as a neighbor?
- bothways: bool
- Return all neighbors. Default is to return only “half” of the neighbors.
nl = NeighborList([2.3, 1.7]) nl.update(atoms) indices, offsets = nl.get_neighbors(0)