OEMolFunc2ΒΆ
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:
- 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:
- OEGenericFF2
- OESubsetAdaptor
- OENumericMolFunc2
- OEScaledMolFunc
- OENonBondBase
- OEMMFF
- OEMMFFBend
- OEMMFFOutOfPlane
- OEMMFFStretch
- OEMMFFStretchBend
- OEMMFFTorsion
- OEMMFFAmber
- OESheffield
- OEHermiteShapeFunc