OEProteinLigandOptOptions¶
class OEProteinLigandOptOptions
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 &)
GetLigandCharge¶
const OEProton::OEChargeEngineBase* GetLigandCharge() const
See SetLigandCharge 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.