psiresp.charge.ChargeConstraintOptions

pydantic model psiresp.charge.ChargeConstraintOptions

Options for setting charge constraints and charge equivalence constraints.

Fields

• charge_equivalence_constraints (List[psiresp.charge.ChargeEquivalenceConstraint])

• charge_sum_constraints (List[psiresp.charge.ChargeSumConstraint])

• symmetric_methylenes (bool)

• symmetric_methyls (bool)

field charge_equivalence_constraints: List[psiresp.charge.ChargeEquivalenceConstraint] = []

field charge_sum_constraints: List[psiresp.charge.ChargeSumConstraint] = []

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.

1. Join charge equivalence constraints with overlapping atoms

2. 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