OEMolFunc1

Attention

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

class OEMolFunc1 : public OEOpt::OEFunc1, public OEMolFunc0

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, and has defined analytical gradients. OEMolFunc1 combines OEFunc1 with OEMolFunc0 interface. Classes derived from OEMolFunc1 are intended for use with optimizers which require gradients but do not require second derivatives.

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 OEMolFunc:

• Clear

• ClearPredicates

• GetInteractions

• Set

• Setup

The following classes derive from this class:

• 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