mdtraj.compute_neighbors

mdtraj.compute_neighbors(traj, cutoff, query_indices, haystack_indices=None, periodic=True)

Find (spatially) neighboring atoms in a trajectory.

Given a set of query_indices representing and a distance cutoff, compute the indices of all atoms whose distance to 1 or more of the query points is less than cutoff.

Parameters
trajmd.Trajectory

An MDTraj trajectory

cutofffloat

Distance cutoff to define ‘neighboring’

query_indicesnp.ndarray, shape=(n_query_indices,), dtype=int

The matching atoms are those that are within cutoff of one or more of the atoms with indices in query_indices.

haystack_indicesnp.ndarray, shape=(n_query_indices,), dtype=int, optional

If supplied, restrict the search to only those atoms in haystack_indices.

periodicbool

If periodic is True and the trajectory contains unitcell information, we will compute distances under the minimum image convention.

Returns
matcheslist of np.ndarray, shape=(n_matches,), dtype=int

List of arrays, of length n_frames. Each item in the list is a 1D array of the indices of the matching atoms.