OEMolFunc2

Attention

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

class OEMolFunc2 : public OEOpt::OEFunc2, public OEMolFunc1

The OEMolFunc2 is an abstract base class. This class defines the interface for stateful functions which operate on molecules and conformers, compute a function value, gradients, and second derivatives. OEMolFunc2 combines OEFunc2 with OEMolFunc interface. Classes derived from OEMolFunc2 can be used with any optimizers.

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
• Set
• Setup

The following classes derive from this class:

• OEGenericFF2
• OESubsetAdaptor
• OENumericMolFunc2
• OEScaledMolFunc
• OENonBondBase
• OEMMFF
• OEMMFFBend
• OEMMFFOutOfPlane
• OEMMFFStretch
• OEMMFFStretchBend
• OEMMFFTorsion
• OEMMFFAmber
• OESheffield
• OEHermiteShapeFunc