OELigandEntropyOptions¶

class OELigandEntropyOptions : public OESystem::OEOptions

This class represents OELigandEntropyOptions. It is used for entropy estimation of free ligands in solution or in vacuum.

Constructors¶

OELigandEntropyOptions()
OELigandEntropyOptions(const OELigandEntropyOptions &)

Default and copy constructors.

operator=¶

OELigandEntropyOptions &operator=(const OELigandEntropyOptions &)

Assignment operator.

GetEnvironment¶

unsigned int GetEnvironment() const

Returns one of 2 types of environement Gas, Solution

GetForceField¶

const OEMolPotential::OEForceField* GetForceField() const

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

GetLigandCharge¶

const OEProton::OEChargeEngineBase* GetLigandCharge() const

See SetLigandCharge method.

SetEnvironment¶

bool SetEnvironment(unsigned int etype)

Selects solution (etype = OEEnvType_Solution) or gas (etype = OEEnvType_Gas) state.

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.