psiresp.charge.MoleculeChargeConstraints

pydantic model psiresp.charge.MoleculeChargeConstraints

Fields

• molecules (List[psiresp.molecule.Molecule])

• unconstrained_atoms (List[psiresp.molecule.Atom])

field molecules: List[psiresp.molecule.Molecule] = []

field unconstrained_atoms: List[psiresp.molecule.Atom] = []

add_charge_sum_constraint_from_indices(charge, indices=[])

add_constraints_from_charges(charges)

Add ChargeSumConstraints restraining atoms to the given charges, if they are not in existing charge equivalence constraints, and not in self.unconstrained_atoms.

Parameters

charges (np.ndarray of floats) – Charges of atoms. This should be at least as long as the total number of atoms in self.molecules

add_sp3_equivalences(accepted_n_hs=(2, 3))

Add ChargeEquivalenceConstraints for the hydrogens attached to sp3 carbons

This will add methyls if 2 is in accepted_n_hs, and and methylenes if 3 is in accepted_n_hs.

Parameters

accepted_n_hs (Tuple[int, ...]) – Number of Hs around a carbon to symmetrize

classmethod from_charge_constraints(charge_constraints, molecules=[])

to_a_col_constraints()

to_b_constraints()

property n_atoms