psiresp.charge.ChargeSumConstraint

pydantic model psiresp.charge.ChargeSumConstraint

Constrain a group of atoms to a specified charge.

If this constraint is applied, then the sum of the partial atomic charges of the specified atoms must sum to the given charge.

Fields:

• atoms (Set[psiresp.molecule.Atom])

• charge (float)

field atoms: Set[Atom] [Optional]

Atoms involved in the constraint

field charge: float = 0

Specified charge

classmethod from_molecule(molecule, indices=[], **kwargs)

get_atom_indices(molecule_increments={})

Parameters:

molecule_increments (Dict[int, List[int]]) –

get_hash()

to_row_constraint(n_dim, molecule_increments={})

Parameters:

• n_dim (int) –

• molecule_increments (Dict[int, List[int]]) –

to_sparse_col_constraint(n_dim, molecule_increments={})

Parameters:

• n_dim (int) –

• molecule_increments (Dict[int, int]) –

to_sparse_row_constraint(n_dim, molecule_increments={})

Parameters:

• n_dim (int) –

• molecule_increments (Dict[int, int]) –

property indices

property molecule_set

property molecules