OEOptimizedAM1

class OEOptimizedAM1

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 OEOptimizedAM1Charges options to assign AM1 charges on a molecule.

The OEOptimizedAM1 class optimizes OEAM1 followed by calculation of Mulliken-type partial charges and other relevant quantities.

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

The OEOptimizedAM1 class defines the following public methods:
  • CalcAM1

Constructors

OEOptimizedAM1(unsigned int wvnFnType = OEMethodType::AM1)
OEOptimizedAM1(const OEOptimizedAM1&)

Default and copy constructors.

The wave functype could be any value defined in OEMethodType namespace.

operator=

OEOptimizedAM1 &operator=(const OEOptimizedAM1 &)

The assignment operator.

CalcAM1

bool CalcAM1(OEAM1Results& results, const OEChem::OEMolBase& mol)
bool CalcAM1(OEAM1Results& results, const OEChem::OEMCMolBase& mol)

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