InternalSpec
graph_split_method: str
__init__(self, coords, canonicalize=False, bond_graph=None, triangulation=None, masses=None, ungraphed_internals=None):
@classmethod
from_zmatrix(cls, *zmats, additions=None, **opts):
@property
atom_sets(self) -> 'Tuple[Tuple[int]]':
@property
atoms(self) -> 'Tuple[int]':
get_triangulation(self):
get_bond_graph(self) -> 'EdgeGraph':
get_rad_conversion(self):
get_zmat_conv(self):
get_dropped_internal_bond_graph(self, internals, method=None):
get_direct_derivatives(self, coords, order=1, cache=True, reproject=False, base_transformation=None, reference_internals=None, combine_expansions=True, terms=None, **opts):
orthogonalize_transformations(cls, expansion, inverse, coords=None, masses=None, order=None, remove_translation_rotations=False):
get_expansion(self, coords, order=1, return_inverse=False, remove_translation_rotations=True, orthogonalize=True, **opts) -> 'List[np.ndarray]':
__repr__(self):
get_direct_inverses(self, coords, order=1, terms=None, combine_expansions=True, **opts) -> 'List[np.ndarray]':
cartesians_to_internals(self, coords, **opts):
internals_to_cartesians(self, coords, order=None):