OEAM1Results

class OEAM1Results

This class represents OEAM1 calculation results.

The OEAM1Results class defines the following public methods:

• GetAtomicBondOrder

• GetBondOrder

• GetBondOrders

• GetCharges

• GetEnergy

• GetNumSCFCycles

• IsConverged

Constructors

OEAM1Results() -> OEAM1Results
OEAM1Results(arg2: OEAM1Results) -> OEAM1Results

Default and copy constructors.

GetAtomicBondOrder

GetAtomicBondOrder(argAtom: int) -> float

Returns the atomic bond order of the atom with specified index.

GetBondOrder

GetBondOrder(argAtom1: int, argAtom2: int) -> float

Returns the bond order between the two atoms with specified indices.

See also

• Wiberg bond orders chapter

GetBondOrders

GetBondOrders() -> OEDoubleVector

Returns the bond orders on all bondss. Bond orders are stored in the vector according to the bond indices.

See also

• Wiberg bond orders chapter

GetCharges

GetCharges() -> OEDoubleVector

Returns the AM1 charges on all atoms. Charges are stored in the vector according to the atom indices.

GetEnergy

GetEnergy() -> float

Returns the AM1 calculated energy of the molecule.

GetNumSCFCycles

GetNumSCFCycles() -> int

Returns the number of self-consistent field cycles used during calculation.

IsConverged

IsConverged() -> bool

Returns if the OEAM1 self-consistent field calculation converged.