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.