OETorConstraintOptOptions

Attention

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

class OETorConstraintOptOptions

This class provides an interface to modify the options for an all-torsion-constrained optimization of a ligand molecule.

See also

• OELigandOptOptions class

The OETorConstraintOptOptions class inherits the following methods from the OELigandOptOptions class.

• GetForceField

• GetForceFieldType

• GetLigandCharge

• GetLigandChargeType

• GetNonBondCutoff

• GetGradTolerance

• GetMaxIter

• GetSolventModel

• SetForceField

• SetLigandCharge

• SetNonBondCutoff

• SetGradTolerance

• SetMaxIter

• SetSolventModel

The OETorConstraintOptOptions class defines the following public methods:

• GetPenaltyForceConstant

• GetUseInternalCoord

• SetPenaltyForceConstant

• SetUseInternalCoord

Constructor

OETorConstraintOptOptions()
OETorConstraintOptOptions(const OETorConstraintOptOptions&)

Default and copy constructors.

operator=

OETorConstraintOptOptions& operator=(const OETorConstraintOptOptions&)

GetPenaltyForceConstant

double GetPenaltyForceConstant() const

See SetPenaltyForceConstant method.

GetUseInternalCoord

bool GetUseInternalCoord() const

See SetUseInternalCoord method.

SetPenaltyForceConstant

bool SetPenaltyForceConstant(double pfc)

Overwrites the default value (1e4) for force constant in dihedral angle constraint used for optimization. Method returns false if invalid value of force constant is passed.

SetUseInternalCoord

bool SetUseInternalCoord(bool useInt)

When the parameter useInt is set to true, optimization is performed in internal coordinates. Overwrites a default method for torsion constraint, which applies a large enough penalty force to keep the value of the dihedral angle constant during optimization.