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
OEOptimizedAM1class 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.
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.