OEChargeFunc

Attention

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

class OEChargeFunc : public OEShape::OEColorFunc
The OEChargeFunc abstract class defines the following public methods:

The link to the parent method shows public methods that are inherited from OEShape::OEColorFunc.

The following classes are derived from this class:

SetupRef

bool SetupRef(const OEChem::OEMolBase&)

This method defines the interface for setting up the reference system for the OEChargeFunc derived instance with a molecule.

Setup

bool Overlap(const OEChem::OEMolBase& fitMol, OEEonOverlapScore& results);

This method inputs and sets up a database molecule for further electrostatics overlap calculations with its conformations and starts.

Overlap

bool Overlap(const double* coords, OEEonOverlapScore& results);
bool Overlap(const OEChem::OEMolBase& fitMol, OEEonOverlapScore& results);

These methods calculate the charge density overlap between the reference and the fit molecules. The reference molecule 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.

operator()

double operator()(const double*, double*)

This public method implements the function value and gradient of overlap as a function of database conformer/start coordinates. It is assumed that the reference has been already set via the SetupRef method. The database molecule has been set with Setup.