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): 

Feedback

Examples

Templates

Documentation