OEStretchPotential

Attention

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

class OEStretchPotential : public virtual OEMolPotential::OEFFPotential

The OEStretchPotential defines an interface all bond stretching force field interaction potentials.

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 following methods are publicly inherited from OEFFPotential:

• Set

The OEStretchPotential implements the following methods:

• Set

Constructors

OEStretchPotential(const OEFFParams&)
OEStretchPotential(const OEStretchPotential&)

Constructor and copy constructor.

Assignment operator

OEStretchPotential& operator=(const OEStretchPotential&)

Assignment operator.

Set

bool Set(OESystem::OEUnaryPredicate<OEChem::OEBondBase>&)

This method can be used for interaction-level control of the bond stretching terms. Interactions between two atoms are only included if the test of the unary bond predicate returns true. The Set method must be called before the Setup for it to be effective.