OEBoundEntropyOptions: public OELigandChargeOptions

class OEBoundEntropyOptions : public OESystem::OEOptions

This class represents OEBoundEntropyOptions.

See also

• OEEntropyResults class

• OEBoundLigandEntropy function

The following methods are publicly inherited from OELigandChargeOptions:

• GetGenerateElfConfs and SetGenerateElfConfs

• GetLigandCharge, GetLigandChargeType, and SetLigandCharge

The OEBoundEntropyOptions class defines the following public methods:

• GetForceField, GetForceFieldType and SetForceField

Constructors

OEBoundEntropyOptions()
OEBoundEntropyOptions(const OEBoundEntropyOptions &)

Default and copy constructors.

operator=

OEBoundEntropyOptions &operator=(const OEBoundEntropyOptions &)

Assignment operator.

GetForceField

const OEFF::OEComplexFF* GetForceField() const

See SetForceField method.

GetForceFieldType

unsigned GetForceFieldType() const

See SetForceField method.

SetForceField

bool SetForceField(const unsigned)
bool SetForceField(const std::string&)
bool SetForceField(const OEFF::OEComplexFF&)

Sets the force field for optimization. The first overload takes an unsigned from the OEComplexFFType namespace, and the second overload takes corresponding string values. The final overload allows the use of a user-defined OEComplexFF. Method returns false when the invalid selection is chosen, true otherwise. Default: OEComplexFFType::FF14SB_SAGE