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.

See also

• OELigandOptResults class

The OELigandOptOptions class defines the following public methods:

• GetForceField

• GetForceFieldType

• GetLigandCharge

• GetLigandChargeType

• GetNonBondCutoff

• GetGradTolerance

• GetMaxIter

• GetSolventModel

• SetForceField

• SetLigandCharge

• SetNonBondCutoff

• SetGradTolerance

• SetMaxIter

• SetSolventModel

Constructor

OELigandOptOptions()
OELigandOptOptions(const OELigandOptOptions&)

Default and copy constructors.

operator=

OELigandOptOptions& operator=(const OELigandOptOptions&)

GetForceField

const OEMolPotential::OEGenericFF2* 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