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
OETorConstraintOptOptions(arg2: OETorConstraintOptOptions) -> OETorConstraintOptOptions

Default and copy constructors.

Assignment operator.

GetPenaltyForceConstant

GetPenaltyForceConstant() -> float

See SetPenaltyForceConstant method.

GetUseInternalCoord

GetUseInternalCoord() -> bool

See SetUseInternalCoord method.

SetPenaltyForceConstant

SetPenaltyForceConstant(value: float) -> bool

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

SetUseInternalCoord(value: bool) -> bool

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.