class OEAM1 : public OEMolPotential::OEMolFunc1
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:
- The following methods are publicly inherited from OEMolFunc:
- The OEAM1 class defines the following public methods:
OEAM1() OEAM1(const OEAM1Options&) OEAM1(const OEAM1&)
Default and copy constructors.
Constructs an OEAM1 instance using the specified set of parameters.
OEAM1 &operator=(const OEAM1 &)
The assignment operator.
bool CalcAM1(OEAM1Results&, const OEMolBase&) const
Performs AM1 calculation on the specified molecule and fills up the specified OEAM1Results with calculated results. Returns false if calculation was not successful.
const OEAM1Options& GetOptions() const