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(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

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


bool GetResults(OEAM1Results&) const

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