OEFFPotential

Attention

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

class OEFFPotential : public virtual OEMolPotential::OEMolFunc2

The OEFFPotential is an abstract base class. This class defines a common base class for all force field potential function implementations.

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

• Setup

The OEFFPotential implements the following methods:

• Set

The following classes derive from this class:

• OENonBondPotBase

• OEInterNonBondPotBase

• OEStretchPotential

• OEBendPotential

• OETorsionPotential

• OEOutOfPlanePotential

Constructors

OEFFPotential(const OEFFParams&)
OEFFPotential(const OEFFPotential&)

Constructor and copy constructor.

Assignment operator

OEFFPotential& operator=(const OEFFPotential&)

Assignment operator.

Set

bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&)

This method can be used for interaction-level control of the potential terms. Interactions between two atoms are only included if the OEUnaryPredicate test of all the atoms returns true. The Set methods must be called before the Setup to be effective.