OEMolFunc2ΒΆ

Attention

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

class OEMolFunc2 : public OEOpt::OEFunc2, public OEMolFunc

The OEMolFunc1 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:

The following methods are publicly inherited from OEFunc1:

The following methods are publicly inherited from OEFunc2:

The following methods are publicly inherited from OEMolFunc:

The following classes derive from this class: