OEFlexiOverlapOptions¶

Attention

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

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.