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:

Validate
GetShapeFuncType and SetShapeFuncType
GetColorFuncType and SetColorFuncType
GetForceField and SetForceField
GetHarmonic and SetHarmonic
GetShapeOptions and SetShapeOptions
GetColorOptions and SetColorOptions
GetOverlapFunc and SetOverlapFunc

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.