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(argOptions: OEShapeOptions = OEShapeOptions()) -> OEGridShapeFunc
OEGridShapeFunc(argOptions: OEShapeGridOptions) -> OEGridShapeFunc
OEGridShapeFunc(argShape: OEShapeOptions,
                argGrid: OEShapeGridOptions) -> OEGridShapeFunc
OEGridShapeFunc(argFunc: OEGridShapeFunc) -> OEGridShapeFunc

Default and copy constructors.

Constructs an OEGridShapeFunc instance using the specified set of parameters.

GetGridOptions

GetGridOptions() -> OEShapeGridOptions

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