pwtools.crys.distances_traj

pwtools.crys.distances_traj(traj, pbc=False)[source]

Cartesian distances along a trajectory.

Wrapper for _flib.distances_traj().

Parameters:
  • traj (Trajectory)

  • pbc (bool) – Use minimum image distances.

Returns:

dists

Return type:

(nstep, natoms, natoms)