OESmirnoffOutOfPlane

Attention

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

class OESmirnoffOutOfPlane : public OEMolPotential::OEMolFunc2

The OESmirnoffOutOfPlane class defines out-of-plane (improper 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 OESmirnoffOutOfPlane class defines the following public methods:

Constructors

OESmirnoffOutOfPlane()
OESmirnoffOutOfPlane(const OESmirnoffOutOfPlane&)

Default and copy constructors.

operator=

OESmirnoffOutOfPlane& operator=(const OESmirnoffOutOfPlane&)

The assignment operator.

Set

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

This method allows interaction-level control of the out-of-plane term. The predicate passed (OEUnaryPredicate) is used to test all 4 improper-torsion atoms in the molecule. If the predicate returns true for all 4 atoms engaged in the improper-torsion interaction, the interaction is included. Conversely, if the predicate test of any one of the 4 atoms of the improper-torsion returns false, the interaction will be excluded from calculation. The Set method must be called before the Setup to be effective.