OENumericMolFunc2

Attention

This API is currently available in C++ and Python.

class OENumericMolFunc2 : public OEMolFunc2

The OENumericMolFunc2 class converts a OEMolFunc1 into a OEMolFunc2 by providing numeric hessians.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEFunc1:

• operator()

The following methods are publicly inherited from OEFunc2:

• operator()

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Setup

The OENumericMolFunc2 class defines the following public methods:

• Set

Constructors

OENumericMolFunc2(OEMolFunc1 &, bool own=false)

Default and copy constructors.

The molecule function used for function evaluation and to be converted must be provided as the first argument to the constructor. The second argument specifies the scaling factor. The third argument specifies whether the OENumericMolFunc2 object takes ownership of the memory of the molecule function instance. By default that does not happen, so the OENumericMolFunc2 destructor does not delete the molecule function instance. If ownership of the molecule function is transferred to the OENumericMolFunc2 instance, the molecule function’s delete operator will be called in the OENumericMolFunc2 destructor.

Set

bool Set(const OESystem::OEUnaryPredicate<OEChem::OEBondBase> &pred,
         unsigned int functype)
bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase> &pred,
         unsigned int functype)
bool Set(const OESystem::OEBinaryPredicate<OEChem::OEAtomBase,
         OEChem::OEAtomBase> &pred, unsigned int functype)
bool Set(const OESystem::OEBinaryPredicate<OEChem::OEBondBase,
         OEChem::OEBondBase> &pred, unsigned int functype)

Predicates are passed directly to the molecule function that is to be scaled.