OESmirnoffStretch

Attention

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

class OESmirnoffStretch : public OEMolPotential::OEMolFunc2

The OESmirnoffStretch class defines bond stretch 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 OESmirnoffStretch class defines the following public methods:

Constructors

OESmirnoffStretch()
OESmirnoffStretch(const OESmirnoffStretch&);

Default and copy constructors.

operator=

OESmirnoffStretch& operator=(const OESmirnoffStretch&)

The assignment operator.

Set

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

These methods allow interaction-level control of the bond-stretch term. The first method is used to test bonds. Bonds which return true from the predicate test (OEUnaryPredicate) are included in the list of stretch interactions to be calculated.

The second method is used to test atoms which make a bond. If both of them return true from the predicate (OEUnaryPredicate), the bond is included in the list of interactions to be calculated. The Set methods must be called before the Setup is called to be effective.