OEAM1BCCELF10Charges

class OEAM1BCCELF10Charges : public OEELFCharges

Charge engine input to OEAssignCharges to assign AM1 Mulliken-type partial charges with bond-charge corrections using the electrostatically least-interacting functional group (ELF) technique.

The input must be a 3D multi-conformer molecule with a number of atoms no larger than the default AM1BCC maximum. AM1BCC parameters must be available for each atom and bond type.

Equivalent to:

OEELFCharges(OEAM1BCCCharges(), 10u)

The following methods are publicly inherited from OEELFCharges:

operator= GetPercentage SetPercentage
CheckCharges GetReturnSelectedConfs SetReturnSelectedConfs
CreateCopy IsValid TransferCharge
GetLimit SetLimit  

The following methods are publicly inherited from OEChargeEngineBase:

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

Constructors

OEAM1BCCELF10Charges()
OEAM1BCCELF10Charges(const OEAM1BCCELF10Charges &rhs)

Constructor. There are no options for this charge engine.