OELigandEntropyOptions: public OELigandChargeOptions

class OELigandEntropyOptions : public OESystem::OEOptions

Used for entropy estimation of free ligands in solution or in vacuum.

See also

• OEEntropyResults class

• OELigandEntropy function

The following methods are publicly inherited from OELigandChargeOptions:

• GetGenerateElfConfs and SetGenerateElfConfs

• GetLigandCharge, GetLigandChargeType, and SetLigandCharge

The OELigandEntropyOptions class defines the following public methods:

• GetEnvironment and SetEnvironment

• GetForceField, GetForceFieldType and SetForceField

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

See SetForceField method.

GetForceFieldType

unsigned GetForceFieldType() const

See SetForceField method.

SetEnvironment

bool SetEnvironment(unsigned int etype)

Selects solution (etype = OEEnvType::Solution) or gas (etype = OEEnvType::Gas) state.

SetForceField

bool SetForceField(const unsigned)
bool SetForceField(const std::string&)
bool SetForceField(const OEMolPotential::OEForceField&)

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