pwtools.crys.distances¶
- pwtools.crys.distances(struct, pbc=False, squared=False, fullout=False)[source]¶
Wrapper for _flib.distsq_frac(). Calculate distances of all atoms in struct.
- Parameters:
struct (Structure instance)
pbc (bool, optional) – Apply PBC wrapping to distances (minimum image distances)
squared (bool, optional) – Return squared distances
fullout (bool) – See below
- Returns:
dists (if fullout=False)
dists, distvecs, distvecs_frac (if fullout=True)
dists (2d array (natoms, natoms)) – (Squared, see squared arg) distances. Note that
dists[i,j] == dists[j,i]
.distvecs ((natoms,natoms,3)) – Cartesian distance vectors.
distvecs_frac ((natoms,natoms,3)) – Fractional distance vectors.