pwtools._flib.distances_traj

pwtools._flib.distances_traj = <fortran function distances_traj>

dists = distances_traj(coords_frac,cell,pbc,dists,[natoms,nstep,overwrite_dists])

Wrapper for distances_traj.

Parameters:

• coords_frac (input rank-3 array('d') with bounds (nstep,natoms,3))

• cell (input rank-3 array('d') with bounds (nstep,3,3))

• pbc (input int)

• dists (input rank-3 array('d') with bounds (nstep,natoms,natoms))

• natoms (input int, optional) – Default: shape(coords_frac, 1)

• nstep (input int, optional) – Default: shape(coords_frac, 0)

• overwrite_dists (input int, optional) – Default: 1

Returns:

dists

Return type:

rank-3 array(‘d’) with bounds (nstep,natoms,natoms)