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)