OEAM1Charges

class OEAM1Charges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign AM1 Mulliken-type partial charges.

The input must be a 3D molecule with a number of atoms no larger than a defined maximum. The default is 300 atoms, see constructors. AM1 parameters must be available for each atom type.

The following methods are publicly inherited from OEChargeEngineBase:

operator!= GetName SetRepairRequestedHint
operator== GetRepairRequestedHint TransferCharge
CheckCharges GetRequirements  
CreateCopy IsValid  
GetExpectValidMol SetExpectValidMol  

Constructors

OEAM1Charges(bool optimize=true, bool symmetrize=false, unsigned maxAtoms=300)

Constructor. Parameters also have getter and setter methods.

GetOptimize

bool GetOptimize() const

Returns true if the geometry of the input molecule will be optimized during charge assignment.

GetSizeLimit

unsigned GetSizeLimit() const

Returns the maximum number of atoms permitted.

GetSymmetrize

bool GetSymmetrize() const

Returns true if charges will be symmetrized with respect to bond-topologically equivalent atoms.

SetOptimize

void SetOptimize(bool optimize=true)

Defines whether the geometry of the input molecule will be optimized during charge assignment. Optimization is lightly restrained to starting coordinates.

SetSizeLimit

void SetSizeLimit(unsigned maxAtoms)

Defines the maximum number of atoms permitted in the input molecule.

SetSymmetrize

void SetSymmetrize(bool symmetrize=true)

Defines whether charges on the molecule are symmetrized with respect to bond-topologically equivalent atoms.