OEMolFunc0

Attention

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

class OEMolFunc0 : public OEOpt::OEFunc0, public OEMolFunc

The OEMolFunc0 is an abstract base class. This class defines the interface for stateful functions which operate on molecules and conformers, compute a function value, but have no defined analytical gradients. OEMolFunc0 combines OEFunc0 with OEMolFunc interface. Classes derived from OEMolFunc0 are intended for use with optimizers which do not require gradients.

The following methods are publicly inherited from OEFunc0:

• operator()

• GetFComponents

• NumVar

The following methods are publicly inherited from OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Set

• Setup

The following classes derive from this class:

• OEMolFunc1

• OEMolFunc2

• OEForceField

• OEGenericFF

• OEGenericFF2

• OEInterAdaptor

• OEMolAdaptor

• OEQuatAdaptor

• OESubsetAdaptor

• OETorAdaptor

• OETorQuatAdaptor

• OENumericMolFunc2

• OEScaledMolFunc

• OEFFPotential

• OEStretchPotential

• OEBendPotential

• OETorsionPotential

• OEOutOfPlanePotential

• OENonBondPotBase

• OEVdwPotential

• OECoulombPotential

• OEInterMolFunc1

• OEInterMolFunc2

• OEInterNonBondPotBase

• OEInterNonBondPotential

• OEInterVdwPotential

• OEInterCoulombPotential

• OEHarmonicPotential

• OEMMFF

• OEMMFFStretchBend

• OEMMFFIEFF

• OESheffield

• OEOverlapFuncBase

• OEOverlapFunc

• OEShapeFunc

• OEExactShapeFunc

• OEAnalyticShapeFunc

• OEHermiteShapeFunc

• OEGridShapeFunc

• OEColorFunc

• OEExactColorFunc

• OEAnalyticColorFunc

• OEGridColorFunc