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

• OEFFPotential

• OEStretchPotential

• OEBendPotential

• OETorsionPotential

• OEOutOfPlanePotential

• OENonBondPotBase

• OEVdwPotential

• OECoulombPotential

• OEInterMolFunc2

• OEInterNonBondPotBase

• OEInterNonBondPotential

• OEInterVdwPotential

• OEInterCoulombPotential

• OEMMFF

• OEMMFFStretchBend

• OESheffield

• OEHermiteShapeFunc