OEFlexiOverlapOptions

class OEFlexiOverlapOptions : public OESystem::OEOptions

This class provides an interface to setup options required for OEFlexiOverlapFunc.

The OEFlexiOverlapOptions class defines the following public methods:

Constructor

OEFlexiOverlapOptions();
OEFlexiOverlapOptions(const OEFlexiOverlapOptions&)

Default and copy constructors.

operator=

OEFlexiOverlapOptions &operator=(const OEFlexiOverlapOptions&)

Validate

bool Validate() const

Returns True if the provided options corresponding to OEFlexiOverlapOptions are valid.

GetShapeFuncType

unsigned GetShapeFuncType() const

Gets the current type of OEShapeFunc used for shape overlap calculations. See also SetShapeFuncType method.

GetColorFuncType

unsigned GetColorFuncType() const

Gets the current type of OEColorFunc used for color overlap calculations. See also SetColorFuncType method.

GetForceField

unsigned GetForceField() const

Gets the current type of ligand force field used. See also SetForceField method.

GetHarmonic

bool GetForceField() const

Returns True if the harmonic constraints are added to the force field for the flexible overlap optimizations.

GetShapeOptions

      OEShapeOptions& GetShapeOptions()
const OEShapeOptions& GetShapeOptions() const

Returns a reference to the OEShapeOptions instance as currently set. These options are used in flexible overlap optimization of conformers. See also SetShapeOptions method.

GetColorOptions

      OEColorOptions& GetColorOptions()
const OEColorOptions& GetColorOptions() const

Returns a reference to the OEColorOptions instance as currently set. These options are used in flexible overlap optimization of conformers. See also SetColorOptions method.

GetOverlapFunc

const OEOverlapFuncBase& GetOverlapFunc() const

Returns a reference to the OEOverlapFuncBase instance as currently set. This defines the shape/color interactions to be optimized for overlay.

SetShapeFuncType

bool SetShapeFuncType(const unsigned)

Sets the type of OEShape::OEShapeFunc to be used for shape overlap calculations. The default is OEShapeType_Grid. Alternatives are defined in the OEShapeType namespace.

SetColorFuncType

bool SetColorFuncType(const unsigned)

Sets the type of OEShape::OEColorFunc to be used for color overlap calculations. The default is OEColorType_Exact. Alternatives are defined in the OEColorType namespace.

SetForceField

bool SetForceField(const unsigned)

Sets the type of ligand intra-molecular force field to be used for flxible optimizations. The default is OELigandFFType_SAGE. Alternatives are defined in the OELigandFFType namespace.

SetHarmonic

void SetHarmonic(const bool)

This flag defines if the harmonic constraints should be added to the force field for the flexible overlap optimizations. Default False.

SetShapeOptions

void SetShapeOptions(const OEShapeOptions&)

Sets the options related to OEShapeFunc calculations used in flexible overlap optimization by passing in OEShapeOptions instance.

SetColorOptions

void SetColorOptions(const OEColorOptions&)

Sets the options related to OEColorFunc calculations used in flexible overlap optimization by passing in OEColorOptions instance.

SetOverlapFunc

void SetOverlapFunc(const OEOverlapFuncBase&)

Sets the overlap function by passing in an OEOverlapFuncBase instance. This defines the shape/color interactions to be optimized for overlay.