OEAM1

class OEAM1 : public OEMolPotential::OEMolFunc1

Note

This is a low level api class that allows access to advanced functionality from semi-empirical method calculations. It is recommended that you use the high level api method OEAssignCharges with OEAM1Charges options to assign AM1 charges on a molecule.

The OEAM1 class calculates Mulliken-type partial charges and other relevant quantities in a molecule using AM1 type semi-empirical quantum mechanical methods.

The input must be a 3D molecule, and the AM1 parameters must be available for each atom type in the molecule.

The following methods are publicly inherited from OEFunc0:

The following methods are publicly inherited from OEFunc1:

operator()

The following methods are publicly inherited from OEMolFunc:

The OEAM1 class defines the following public methods:

CalcAM1
GetOptions
GetResults

Constructors

OEAM1(argOptions: OEAM1Options = OEMolAM1_OEAM1Options()) -> OEAM1
OEAM1(arg2: OEAM1) -> OEAM1

Default and copy constructors.

Constructs an OEAM1 instance using the specified set of parameters.

CalcAM1

CalcAM1(argResults: OEAM1Results,
        argMolecule: Union[OEGraphMol,OEMol,OEQMol]) -> bool

Performs AM1 calculation on the specified molecule and fills up the specified OEAM1Results with calculated results. Returns false if calculation was not successful.

GetOptions

GetOptions() -> OEAM1Options

Returns a reference to the OEAM1Options instance as currently set for this OEAM1.

GetResults

GetResults(argResults: OEAM1Results) -> bool

Fills up the specified OEAM1Results with results from the last calculation. Returns false if a valid set of results does not exist.