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: 

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