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:
OEOptimizedAM1(unsigned int wvnFnType = OEMethodType::AM1) OEOptimizedAM1(const OEOptimizedAM1&)
Default and copy constructors.
The wave functype could be any value defined in OEMethodType namespace.
OEOptimizedAM1 &operator=(const OEOptimizedAM1 &)
The assignment operator.
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.