chemcoord.Cartesian.get_coordination_sphere
- Cartesian.get_coordination_sphere(index_of_atom, n_sphere=1, give_only_index=False, only_surface=True, exclude=None, use_lookup=None)
Return a Cartesian of atoms in the n-th coordination sphere.
Connected means that a path along covalent bonds exists.
- Parameters:
index_of_atom (int)
give_only_index (bool) – If
True
a set of indices is returned. Otherwise a new Cartesian instance.n_sphere (int) – Determines the number of the coordination sphere.
only_surface (bool) – Return only the surface of the coordination sphere.
exclude (set) – A set of indices that should be ignored for the path finding.
use_lookup (bool) – Use a lookup variable for
get_bonds()
. The default is specified insettings['defaults']['use_lookup']
- Returns:
A set of indices or a new Cartesian instance.