OEGridShapeFunc

class OEGridShapeFunc : public OEShapeFunc

The OEGridShapeFunc class defines shape overlap between a reference object and a fit molecule, using the Grid method.

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 following methods are publicly inherited from OEShapeFunc:

• GetShapeOptions

The OEGridShapeFunc class defines the following public methods:

• GetGridOptions

Constructors

OEGridShapeFunc()
OEGridShapeFunc(const OEShapeOptions&)
OEGridShapeFunc(const OEShapeGridOptions&)
OEGridShapeFunc(const OEShapeOptions&, const OEShapeGridOptions&)
OEGridShapeFunc(const OEGridShapeFunc&)

Default and copy constructors.

Constructs an OEGridShapeFunc instance using the specified set of parameters.

operator=

OEGridShapeFunc &operator=(const OEGridShapeFunc &)

The assignment operator.

GetGridOptions

const OEShapeGridOptions& GetGridOptions() const

Returns a reference to the OEShapeGridOptions instance as currently set for this OEGridShapeFunc.