OECombineChargeEngines

class OECombineChargeEngines : public OEChargeEngineBase

Charge engine input to OEAssignCharges that combines two user-specified charge engines into one. This is useful when the first charge engine is used to pre-charge a molecule and the second to adjust the charges. This allows more complicated charging schemes to be easily constructed.

The input molecule must conform to the requirements of the specified charge engines.

The following methods are publicly inherited from OEChargeEngineBase:

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

Constructors

OECombineChargeEngines(const OECombineChargeEngines &rhs)
OECombineChargeEngines(const OEChargeEngineBase &preChargeEngine,
                       const OEChargeEngineBase &adjustmentEngine)

Constructors. The preChargeEngine is expected to set initial charges while the adjustmentEngine is expected to modify those charges.