OEAM1BCCCharges

class OEAM1BCCCharges : public OEChargeEngineBase

Charge engine input to OEAssignCharges to assign AM1 Mulliken-type partial charges with bond-charge corrections.

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. Parameters must be available for each atom and bond type. If permissive BCCs are requested, no correction is applied when a BCC is missing.

The following methods are publicly inherited from OEChargeEngineBase:

operator!=

GetName

SetRepairRequestedHint

operator==

GetRepairRequestedHint

TransferCharge

CheckCharges

GetRequirements

CreateCopy

IsValid

GetExpectValidMol

SetExpectValidMol

Constructors

OEAM1BCCCharges(bool optimize=true,
                bool symmetrize=true,
                bool permissiveBCCs=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.

GetPermissiveBCCs

bool GetPermissiveBCCs() const

Returns true if a missing BCC will be treated as a correction of zero rather than an error.

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.

SetPermissiveBCCs

void SetPermissiveBCCs(bool permissive=true)

Defines whether a missing BCC will be treated as a correction of zero or as an error.

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.