OEHermiteShapeFunc

Attention

PRELIMINARY-IMAGE This is a preliminary API until 2018.Feb and may be improved based on user feedback. It is currently available in C++ and Python.

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.

Constructors

OEHermiteShapeFunc()
OEHermiteShapeFunc(const OEHermiteShapeFunc &)
OEHermiteShapeFunc(const OEHermiteOptions &HermOptRef,
                   const OEHermiteOptions &HermOptFit)

The three constructors include: a default costructor (derived from two default OEHermiteOptions classes), a copy constructor and a constructor derived from two OEHermiteOptions classes.

operator=

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.

operator()

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.

ClearPredicates

void ClearPredicates()

This is a method inherited from OEMolFunc2.

GetFComponents

OESystem::OEIterBase<OEOpt::OEFComponent> *GetFComponents(const double *)

This is a method inherited from OEMolFunc2

NumVar

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.

Setup

bool Setup(const OEChem::OEMolBase &mol)

This is a method inherited from OEMolFunc2. It is used to setup the fit molecule.

SetupRef

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.