OETorsionPotential

Attention

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

class OETorsionPotential : public virtual OEMolPotential::OEFFPotential

The OETorsionPotential defines an interface for all torsional 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 OETorsionPotential implements the following methods:

• Set

Constructors

OETorsionPotential(const OEFFParams&)
OETorsionPotential(const OETorsionPotential&)

Constructor and copy constructor.

Assignment operator

OETorsionPotential& operator=(const OETorsionPotential&)

Assignment operator.

Set

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

This method provides interaction-level control of the torsion terms. The method tests the central bond of a torsion angle. If such a bond returns true from the predicate test then all torsions that cross the bond are included in the list of interactions to be calculated. The Set method must be called before the Setup for it to be effective.