DGBCartesians
__init__(self, coords, masses, *, natoms=None, atom_sel=None, ndim=None, xyz_sel=None):
@property
centers(self):
@property
cart_shape(self):
@property
kinetic_energy_evaluator(self):
@property
pairwise_potential_evaluator_type(self):
@classmethod
resolve_masses(cls, coords, masses=None, atoms=None):
@classmethod
from_cartesians(cls, centers, masses=None, atoms=None):
infer_shape_sel(self, selector):
__getitem__(self, item) -> 'DGBCartesians':
take_indices(self, subinds):
embed_function(self, function):
Embeds assuming we got a function in Cartesians before any selections happened
function:Any:returns:_
gmatrix(self, coords: numpy.ndarray) -> numpy.ndarray: