OELigandOptOptions

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OELigandOptOptions

This class provides an interface to modify the options for FF optimization of a ligand molecule.

Constructor

OELigandOptOptions()
OELigandOptOptions(const OELigandOptOptions&)

Default and copy constructors.

operator=

OELigandOptOptions& operator=(const OELigandOptOptions&)

Assignment operator.
GetForceField
const OEMolPotential::OEForceField* GetForceField() const
Returns pointer to the force field used in the optimization. ** Default ** SAGE_OPENFF.

GetForceFieldType
unsigned int GetForceFieldType() const
Returns the force field type used for the calculations, as unsigned int from the OEForceFieldType namespace. ** Default ** SAGE_OPENFF.

GetLigandCharge
const OEProton::OEChargeEngineBase* GetLigandCharge() const
Returns the charge engine used for the calculations. See SetLigandCharge method. ** Default ** OEChargeEngineNoOp.

GetLigandChargeType
unsigned int GetLigandChargeType() const
Returns the charge type to be used for the calculations, as unsigned int from the OELigandChargeType. Default: OELigandChargeType::CURRENT

GetNonBondCutoff
double GetNonBondCutoff() const
See SetNonBondCutoff method

GetGradTolerance
double GetGradTolerance() const
See SetGradTolerance method

GetMaxIter
unsigned GetMaxIter() const
See SetMaxIter method

GetSolventModel
unsigned GetSolventModel() const
See SetSolventModel method

SetForceField
bool SetForceField(const unsigned)
bool SetForceField(const std::string&)
bool SetForceField(const OEMolPotential::OEForceField&)
Sets force field to be used. Method takes either an unsigned from the OEForceFieldType namespace, or the takes corresponding string value, or a custom forcefield. Available predefined values are: MMFF94, MMFF94S, PARSLEY_OPENFF, and SAGE_OPENFF. Default: sage

SetLigandCharge
bool SetLigandCharge(const unsigned)
bool SetLigandCharge(const std::string&)
bool SetLigandCharge(const OEProton::OEChargeEngineBase&)
Selects the method for ligand partial charges assigment. Method takes either an unsigned from the OELigandChargeType namespace, or the takes corresponding string value, or a user-defined instance of OEChargeEngineBase. It returns false when the invalid selection is chosen, true otherwise. The default engine OEChargeEngineNoOp will use the pre-existing charges.

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.

SetGradTolerance
bool SetGradTolerance(const double)
Sets the gradient tolerance for optimization. Default: 1.e-4.

SetMaxIter
bool SetMaxIter(const unsigned)
Sets the number of maximum iterations for optimization Default: 400

SetSolventModel
bool SetSolventModel(const unsigned)
Sets the type of solvent model used for the calculations of solution ligands, as an unsigned int from the OESolventModel namespace. Method returns false when the invalid selection is chosen, true otherwise. Default is OESolventModel::NoSolv