OESmirnoffBend

Attention

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

class OESmirnoffBend : public OEMolPotential::OEMolFunc2

The OESmirnoffBend class defines angle-bend 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 OESmirnoffBend class defines the following public methods:

Constructors

OESmirnoffBend()
OESmirnoffBend(const OESmirnoffBend&)

Default and copy constructors.

operator=

OESmirnoffBend& operator=(const OESmirnoffBend&)

The assignment operator.

Set

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

These methods allow interaction-level control of the angle-bend term. The first method is used to test all 3 atoms of a bond-angle. If all of them return true from the predicate test (OEUnaryPredicate), the bond-angle is included in the list of interactions to be calculated.

The second method is used to test bonds which make the bond-angle. If both bonds return true from the predicate test (OEBinaryPredicate), the corresponding bond-angle is included in the list of interactions to be calculated. The Set methods must be called before the Setup to be effective.