OEMMFFStretchBend

Attention

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

class OEMMFFStretchBend : public OEMolPotential::OEMolFunc2

The OEMMFFStretchBend class defines stretch-bend interaction function using the functional forms used in MMFF94 force field. The function can be initialized with parameters defined in MMFF94 (OEMMFFParams) or MMFF94s (OEMMFF94sParams) force field, or a different set of user defined parameters (OEFFParams) during construction.

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 OEMMFFStretchBend class defines the following public methods:

• Set

Constructors

OEMMFFStretchBend(const OEMMFFStretchBend &)
OEMMFFStretchBend(const OEMolPotential::OEFFParams &)

Default and copy constructors.

Constructs an OEMMFFStretchBend instance using the specified set of parameters.

operator=

OEMMFFStretchBend &operator=(const OEMMFFStretchBend &)

The assignment operator.

Set

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

This method defines the set of stretch-bending interactions that should not be included during the Setup. Set must be called before the Setup for it to be effective.