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:

GetGradTolerance and SetGradTolerance
GetLigandCharge and SetLigandCharge
GetForceField and SetForceField
GetMaxIter and SetMaxIter
GetNonBondCutoff and SetNonBondCutoff
GetOptimizationType and SetOptimizationType
GetSolventModel and SetSolventModel

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.

GetNonBondCutoff¶

double GetNonBondCutoff() const

See SetNonBondCutoff 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_SAGE

SetMaxIter¶

bool SetMaxIter(const unsigned)

Sets the maximum iterations for optimization. Default: 1000.

SetNonBondCutoff¶

bool SetNonBondCutoff(const double)

Sets the Non-bonded interactions cutoff for optimization. Setting a value of 0.0 or less assumes that all interactions should be included without any cutoff. Default: 0.0.

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.