def test_get_site_fingerprints(self):
"""Test to check site fingerprinting."""
finger = get_site_fingerprints(self.fe)[0]
self.assertAlmostEqual(finger['body-centered cubic CN_8'], 0.576950507)
# check as_dict option
finger = get_site_fingerprints(self.fe, as_dict=False)[0]
self.assertAlmostEqual(finger[30], 0.576950507)
def __init__(self,
bonded_structure: StructureGraph,
use_symmetry_equivalent_sites: bool = False,
symprec: float = 0.01,
minimum_geometry_op: float = 0.4,
use_iupac_formula: bool = True):
self.bonded_structure = bonded_structure
self.use_iupac_formula = use_iupac_formula
self.minimum_geometry_op = minimum_geometry_op
self.site_fingerprints = get_site_fingerprints(
bonded_structure.structure)
sga = SpacegroupAnalyzer(bonded_structure.structure, symprec=symprec)
equivalent_sites = sga.get_symmetry_dataset()['equivalent_atoms']
if use_symmetry_equivalent_sites:
self.equivalent_sites = list(equivalent_sites)
else:
self.equivalent_sites = self._calculate_equivalent_sites()
self.symmetry_labels = self._calculate_symmetry_labels(
equivalent_sites)