OEShapeFunc

class OEShapeFunc : public OEOverlapFuncBase

The OEShapeFunc is an abstract base class. This class defines an interface for shape overlap calculation between a reference object and a fit molecule. The OEShapeFunc is a specialization of The OEOverlapFuncBase for shape only overlap.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEMolFunc:

• GetInteractions

• Setup

The following methods are publicly inherited from OEOverlapFuncBase:

• Overlap

• SetupFlex

• SetupRef

The OEShapeFunc class defines the following public methods:

• GetShapeOptions

The following classes derive from this class:

• OEAnalyticShapeFunc

• OEExactShapeFunc

• OEGridShapeFunc

GetShapeOptions

const OEShapeOptions& GetShapeOptions() const

Returns a reference to the OEShapeOptions instance as currently set for this OEShapeFunc.