OEBendPotential

Attention

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

class OEBendPotential : public virtual OEMolPotential::OEFFPotential

The OEBendPotential defines an interface all angle bending 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 OEBendPotential implements the following methods:

• Set

Constructors

OEBendPotential(const OEFFParams&)
OEBendPotential(const OEBendPotential&)

Constructor and copy constructor.

Assignment operator

OEBendPotential& operator=(const OEBendPotential&)

Assignment operator.

Set

bool Set(const OESystem::OEBinaryPredicate<OEChem::OEBondBase, OEChem::OEBondBase>&)

This method allows interaction-level control of the angle-bend term. The predicate passed is used to test the molecule’s bond angles. Only those bond angles which are reported as true are included in the list of interactions to be calculated. The Set method must be called before the Setup for it to be effective.