OEOverlapFuncBase¶
class OEOverlapFuncBase : public OEMolPotential::OEMolFunc1
The OEOverlapFuncBase is an abstract base class. This class defines an interface for static overlap calculation between a reference object and a fit molecule. The OEOverlapFuncBase extends the OEMolFunc1 class to allow setting up a reference object (which could be a molecule, grid or a shape query) and the underlying functions defining interactions based on shape or color overlaps.
- The following methods are publicly inherited from OEFunc0:
- The following methods are publicly inherited from OEFunc1:
- The following methods are publicly inherited from OEMolFunc:
- The OEOverlapFuncBase class defines the following public methods:
- The following classes derive from this class:
Overlap¶
bool Overlap(const double* argCoords, OEOverlapResults &)
bool Overlap(const OEChem::OEMolBase &argFitMol, OEOverlapResults &)
These methods calculate the overlap between the reference object and the fit molecule. The reference object must be set using the SetupRef method. The first overload assumes that the fit molecule has been set using the Setup method and uses the specified coordinates for the fit molecule. The second overlap takes the specified fit molecule and its current coordinates.
SetupRef¶
bool SetupRef(const OEChem::OEMolBase&)
bool SetupRef(const OESystem::OEScalarGrid&)
bool SetupRef(const OEShapeQuery&)
These method defines the interface for setting up the reference system for the OEOverlapFuncBase derived instance with a molecule, grid or a shape query.