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.