OEEonOverlapFunc

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OEEonOverlapFunc : public OEShape::OEOverlapFunc

The OEEonOverlapFunc class inherits public methods from OEShape::OEOverlapFunc. The implementation has been adjusted to return shape and charge density similarity when operator calls are made.

Constructor
OEEonOverlapFunc(const OEShape::OEShapeFunc& shape = OEShape::OEGridShapeFunc(),
                 const OEChargeFunc& charge = OEEon::OEGridChargeFunc())
Constructor. This class is not copyable.

shape
Shape function to use. Default: OEGridShapeFunc.

charge
Charge function to use. Default: OEGridChargeFunc.
Setup
bool Setup(const OEChem::OEMolBase& fitMol)
Sets up the fit molecule for electrostatic overlap calculations. The molecule must have 3D coordinates and partial charges assigned.
SetupRef
bool SetupRef(const OEChem::OEMolBase& refMol)
Sets up the reference molecule for electrostatic overlap calculations. The molecule must have 3D coordinates and partial charges assigned.
operator()
double operator()(const double* coords, double* grads = NULL)
Evaluates the combined shape and charge density overlap function at the given coordinates. If grads is non-null, the gradient is also computed. The reference and fit molecules must have been set via SetupRef and Setup respectively.
Overlap
bool Overlap(const OEChem::OEMolBase& fitMol,
             OEEonOverlapScore& results)
bool Overlap(const double* coords, OEEonOverlapScore& results)
Calculates the combined shape and charge density overlap. The first overload takes a fit molecule directly. The second overload uses coordinates of a molecule previously set with Setup.
CreateCopy
OEEonOverlapFunc* CreateCopy() const
Creates and returns a deep copy of this object.