def get_nnn_distance_summary(
self, site_index: int) -> Dict[int, Dict[str, List[float]]]:
"""Gets the next nearest neighbor distance summary for a site.
Args:
site_index: The site index (zero based).
Returns:
The connectivity distance data for the site, formatted as::
{
to_site: {
connectivity_a: [distance_1, distance_2, ...]
connectivity_b: [distance_1, distance_2, ...]
}
}
Where ``to_site`` is the index of a next nearest neighbor site,
``connectivity_a`` etc are the bonding connectivity type, e.g.
``'edge'`` or ``'corner'`` (for edge-sharing and corner-sharing
connectivity), and ``distance_1`` etc are the bond angles as
:obj:`float`.
"""
connectivities = defaultdict(lambda: defaultdict(list))
for nnn_site in self.get_next_nearest_neighbors(
site_index, inc_inequivalent_site_index=True):
to_site = nnn_site["inequiv_index"]
connectivity = nnn_site["connectivity"]
connectivities[to_site][connectivity].append(nnn_site["distance"])
return defaultdict_to_dict(connectivities)
def get_bond_distance_summary(self,
site_index: int) -> Dict[int, List[float]]:
"""Gets the bond distance summary for a site.
Args:
site_index: The site index (zero based).
Returns:
The bonding data for the site, formatted as::
{to_site: [dist_1, dist_2, dist_3, ...]}
Where ``to_site`` is the index of a nearest neighbor site
and ``dist_1`` etc are the bond distances as :obj:`float`.
"""
bonds = defaultdict(list)
for nn_site in self.get_nearest_neighbors(site_index):
to_site = nn_site["inequiv_index"]
bonds[to_site].append(nn_site["dist"])
return defaultdict_to_dict(bonds)