OEProteinLigandOptOptions

class OEProteinLigandOptOptions : public OESystem::OEOptions

This class provides an interface to setup options required for optimization with OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer.

The OEProteinLigandOptOptions class defines the following public methods:

Constructor

OEProteinLigandOptOptions();
OEProteinLigandOptOptions(const OEProteinLigandOptOptions &)

Default and copy constructors.

operator=

OEProteinLigandOptOptions &operator=(const OEProteinLigandOptOptions &)

GetGradTolerance

double GetGradTolerance() const

See SetGradTolerance method.

GetLigandCharge

const OEProton::OEChargeEngineBase* GetLigandCharge() const

See SetLigandCharge method.

GetForceField

const OEFF::OEComplexFF* GetForceField() const

See SetForceField method.

GetMaxIter

unsigned GetMaxIter() const

See SetMaxIter method.

GetOptimizationType

unsigned GetOptimizationType() const

See SetOptimizationType method.

GetSolventModel

unsigned GetSolventModel() const

See SetSolventModel method.

SetGradTolerance

bool SetGradTolerance(const double)

Sets the gradient tolerance for optimization. Default: 1.e-6.

SetLigandCharge

bool SetLigandCharge(const unsigned)
bool SetLigandCharge(const std::string&)
bool SetLigandCharge(const OEProton::OEChargeEngineBase&)

Sets the charging method for the ligand. The first overload takes an unsigned from the OELigandChargeType namespace, and the second overload takes corresponding string values. The final overload allows the use of a user-defined OEChargeEngineBase. Method returns false when the invalid selection is chosen, true otherwise. Default: OELigandChargeType.CURRENT

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_PARSLEY

SetMaxIter

bool SetMaxIter(const unsigned)

Sets the maximum iterations for optimization. Default: 1000.

SetOptimizationType

bool SetOptimizationType(const unsigned)

Sets the type for optimization. Allowed methods are defined in the OEOptimizationType namespace. Default is OEOptimizationType.Cartesian.

SetSolventModel

bool SetSolventModel(const unsigned)

Sets the solvent model to be used during optimization. Allowed methods are OESolventModel.NoSolv and OESolventModel.Sheffield, as defined in the OESolventModel namespace. Default is OESolventModel.NoSolv.