OESmirnoffTorsion

Attention

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

class OESmirnoffTorsion : public OEMolPotential::OEMolFunc2

The OESmirnoffTorsion class defines torsion interaction functions using the functional form in the SMIRNOFF force field (see SMIRNOFF).

The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEFunc2:
The following methods are publicly inherited from OEMolFunc:
The OESmirnoffTorsion class defines the following public methods:

Constructors

OESmirnoffTorsion()
OESmirnoffTorsion(const OESmirnoffTorsion&)

Default and copy constructors.

operator=

OESmirnoffTorsion& operator=(const OESmirnoffTorsion&)

The assignment operator.

Set

bool Set(const OESystem::OEUnaryPredicate<OEChem::OEAtomBase>&,
         unsigned int flag = OEFuncType::Torsion)
bool Set(const OESystem::OEUnaryPredicate<OEChem::OEBondBase>&,
         unsigned int flag = OEFuncType::Torsion)

These methods provide interaction-level control of the torsion terms. The first method is used to test all 4 atoms of a torsion. If all of them return true from the predicate test (OEUnaryPredicate), the torsion is included in the list of interactions to be calculated. The second method is used to test the central bond of a torsion angle. If the bond returns true from the predicate test, all torsions that cross the bond are included in the list of interactions to be calculated. Both the Set methods must be called before the Setup to be effective.