OEProteinLigandOptOptions

class OEProteinLigandOptOptions : public OELigandChargeOptions

This class provides an interface to setup options required for optimization with OEFixedProteinLigandOptimizer and OEFlexProteinLigandOptimizer.

The following methods are publicly inherited from OELigandChargeOptions:

The OEProteinLigandOptOptions class defines the following public methods:

GetGradTolerance and SetGradTolerance
GetForceField and SetForceField
GetMaxIter and SetMaxIter
GetNonBondCutoff and SetNonBondCutoff
GetOptimizationType and SetOptimizationType
GetSolventModel and SetSolventModel

Constructor

OEProteinLigandOptOptions() -> OEProteinLigandOptOptions
OEProteinLigandOptOptions(arg2: OEProteinLigandOptOptions) -> OEProteinLigandOptOptions

Default and copy constructors.

Assignment operator.

GetGradTolerance

GetGradTolerance() -> float

See SetGradTolerance method.

GetForceField

GetForceField() -> OEComplexFF

See SetForceField method.

GetMaxIter

GetMaxIter() -> int

See SetMaxIter method.

GetNonBondCutoff

GetNonBondCutoff() -> float

See SetNonBondCutoff method.

GetOptimizationType

GetOptimizationType() -> int

See SetOptimizationType method.

GetSolventModel

GetSolventModel() -> int

See SetSolventModel method.

SetGradTolerance

SetGradTolerance(value: float) -> bool

Sets the gradient tolerance for optimization. Default: 1.e-6.

SetForceField

SetForceField(value: int) -> bool
SetForceField(value: str) -> bool
SetForceField(value: oeistream) -> bool
SetForceField(value: OEComplexFF) -> bool

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_SAGE

SetMaxIter

SetMaxIter(value: int) -> bool

Sets the maximum iterations for optimization. Default: 1000.

SetNonBondCutoff

SetNonBondCutoff(value: float) -> bool

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.

SetOptimizationType

SetOptimizationType(value: int) -> bool

Sets the type for optimization. Allowed methods are defined in the OEOptimizationType namespace. Default is OEOptimizationType_PoseCartesian.

SetSolventModel

SetSolventModel(value: int) -> bool

Sets the solvent model to be used during optimization. Allowed methods are OESolventModel_NoSolv and OESolventModel_Sheffield, as defined in the OESolventModel namespace. Default is OESolventModel_NoSolv.