class OEHermiteShapeFunc :public OEMolPotential::OEMolFunc2
This class is derived from OEMolFunc2 and is used to approximate Tanimoto shape-similarity coefficient based on Hermite representation of molecules.
OEHermiteShapeFunc() OEHermiteShapeFunc(const OEHermiteShapeFunc &) OEHermiteShapeFunc(const OEHermiteOptions &HermOptRef, const OEHermiteOptions &HermOptFit)
OEHermiteShapeFunc &operator=(const OEHermiteShapeFunc &)
The assignment operator as expected copies the class on the right hands side into the left hand side, including all internal object variables.
double operator()(const double *x) double operator()(const double *x, double *g) bool operator()(const double *x, double *h, double *g)
This is a method inherited from OEMolFunc2 and is used to implement the function that is being optimized, and its first and second derivatives. In this case the function is the negative of Hermite overlap among two molecules.
OESystem::OEIterBase<OEOpt::OEFComponent> *GetFComponents(const double *)
This is a method inherited from OEMolFunc2
unsigned int NumVar() const
This is a method inherited from OEMolFunc2. In this case this number returns 6, which corresponds to three rotations and three translations of the fit molecule.
bool Setup(const OEChem::OEMolBase &mol)
This is a method inherited from OEMolFunc2. It is used to setup the fit molecule.
bool SetupRef(const OEChem::OEMolBase &mol) bool SetupRef(const OESystem::OEScalarGrid &grid)
This method is used to setup the reference molecule. Note that we can use a molecule or a grid as input.