name: str

__init__(self, mol, surface=None, derivatives=None, polarizability_derivatives=None): 

@classmethod
from_data(cls, mol, data): 

@property
surface(self): 

@property
numerical_derivatives(self): 

get_derivatives(self, quiet=False): 

@property
derivatives(self): 

get_pol_derivatives(self, quiet=False): 

@property
polarizability_derivatives(self): 

load(self): 

update(self, val): 

Updates the held values

• val: Any

• :returns: _

load_dipole_surface(self): 

load_dipole_derivatives(self, file=None, quiet=False): 

Loads dipole derivatives from a file (or from source_file if set)

• file: Any

• :returns: _

load_polarizability_derivatives(self, file=None, quiet=False): 

Loads dipole derivatives from a file (or from source_file if set)

• file: Any

• :returns: _

apply_transformation(self, transf): 

insert_atoms(self, atoms, coords, where): 

Handles the insertion of new atoms into the structure

• atoms: tuple[str]

• coords: CoordinateSet

• where: tuple[int]

• :returns: _

delete_atoms(self, where): 

Handles the deletion from the structure

• atoms: tuple[str]

• coords: CoordinateSet

• where: tuple[int]

• :returns: _