OEInterMolFunc2

Attention

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

class OEInterMolFunc2 : public InterMolFunc1, public OEMolFunc2

The OEInterMolFunc2 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. OEInterMolFunc2 combines OEInterMolFunc1 with OEMolFunc2 interface. Classes derived from OEInterMolFunc2 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 methods are publicly inherited from OEInterMolFunc1:

• AdaptHostCoords
• GetVar
• SetHostFlex
• SetupHost

The following classes derive from this class:

• OEInterNonBondBase