DGBCoords
DGBEmbeddedFunction: DGBEmbeddedFunction
@property
centers(self) -> 'np.ndarray':
@property
shape(self):
@property
kinetic_energy_evaluator(self) -> 'DGBKineticEnergyEvaluator':
@property
pairwise_potential_evaluator_type(self) -> 'type[DGBPairwisePotentialEvaluator]':
pairwise_potential_evaluator(self, potential_functions) -> 'DGBPairwisePotentialEvaluator':
__getitem__(self, item) -> 'DGBCoords':
take_indices(self, subinds) -> 'DGBCoords':
drop_indices(self, subinds) -> 'DGBCoords':
gmatrix(self, coords: numpy.ndarray) -> numpy.ndarray:
@classmethod
embedded_mode_function(cls, func, modes, masses=None):
@classmethod
embedded_subcoordinate_function(cls, func, sel, ndim):
@classmethod
embedded_cartesian_function(cls, func, atom_sel, xyz_sel, natoms, ndim):
embed_function(self, fn) -> 'DGBEmbeddedFunction':
as_cartesians(self) -> 'tuple[DGBCartesians, tuple[np.ndarray, np.ndarray]]':