psiresp.charge.ChargeConstraintOptions
- pydantic model psiresp.charge.ChargeConstraintOptions[source]
Options for setting charge constraints and charge equivalence constraints.
- Fields
- field charge_equivalence_constraints: List[psiresp.charge.ChargeEquivalenceConstraint] = []
- field charge_sum_constraints: List[psiresp.charge.ChargeSumConstraint] = []
- field symmetric_atoms_are_equivalent: bool = False
Whether to constrain atoms to have equivalent charges if they are symmetric in the graph representation. 3D coordinates are not taken into account.
- field symmetric_methylenes: bool = True
Whether to constrain methylene hydrogens around a carbon to equivalent charge
- field symmetric_methyls: bool = True
Whether to constrain methyl hydrogens around an sp3 carbon to equivalent charge
- add_charge_equivalence_constraint(atoms=[])
- add_charge_equivalence_constraint_for_molecule(molecule, indices=[])
- add_charge_sum_constraint(charge, atoms=[])
- add_charge_sum_constraint_for_molecule(molecule, charge=0, indices=[])
- clean_charge_equivalence_constraints()
Clean the ChargeEquivalence constraints.
Join charge equivalence constraints with overlapping atoms
- Remove atoms from charge equivalences if they are constrained
to different charges, and remove charge equivalence constraints if all atoms are constrained to the same charge (so it is redundant)
- clean_charge_sum_constraints()
- get_hash()
- iter_constraints()
- property n_constraints