OEBoundEntropyOptions

class OEBoundEntropyOptions : public OESystem::OEOptions

This class represents OEBoundEntropyOptions.

See also

Constructors

OEBoundEntropyOptions()
OEBoundEntropyOptions(const OEBoundEntropyOptions &)

Default and copy constructors.

operator=

OEBoundEntropyOptions &operator=(const OEBoundEntropyOptions &)

Assignment operator.

GetForceField

const OEFF::OEComplexFF* GetForceField() const

Returns pointer to the user defined force field held in the OEBoundEntropyOptions

GetLigandCharge

const OEProton::OEChargeEngineBase* GetLigandCharge() const

See SetLigandCharge method.

SetForceField

bool SetForceField(unsigned int ftype)

Sets force field used to estimate entropy, by selecting a value of ftype from the oe:constnamespace:: OESz::OEComplexFFType namespace. Returns false for invalid selection, true otherwise.

SetLigandCharge

bool SetLigandCharge(const OEProton::OEChargeEngineBase&)

Selects the method for ligand partial charges assigment. Method takes a user-defined instance of OEChargeEngineBase. It returns false when the invalid selection is chosen, true otherwise.