class OEAM1BCCCharges : public OEChargeEngineBase
Charge engine input to
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,
Parameters must be available for each atom and bond type.
If permissive BCCs are requested, no correction is applied when a BCC
The following methods are publicly inherited from OEChargeEngineBase:
OEAM1BCCCharges(bool optimize=true, bool symmetrize=true, bool permissiveBCCs=false, unsigned maxAtoms=300)
Constructor. Parameters also have getter and setter methods.
bool GetOptimize() const
true if the geometry of the input molecule will be optimized
during charge assignment.
bool GetPermissiveBCCs() const
true if a missing BCC will be treated as a correction of zero
rather than an error.
unsigned GetSizeLimit() const
Returns the maximum number of atoms permitted.
bool GetSymmetrize() const
true if charges will be symmetrized with respect to
bond-topologically equivalent atoms.
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.
void SetPermissiveBCCs(bool permissive=true)
Defines whether a missing BCC will be treated as a correction of zero or as an error.
void SetSizeLimit(unsigned maxAtoms)
Defines the maximum number of atoms permitted in the input molecule.
void SetSymmetrize(bool symmetrize=true)
Defines whether charges on the molecule are symmetrized with respect to bond-topologically equivalent atoms.