OEMMFFStretch

Attention

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

class OEMMFFStretch : public OEMolPotential::OEMolFunc1

The OEMMFFStretch class defines bond stretch 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.

../../_images/OEMMFFStretch.png
The following methods are publicly inherited from OEFunc0:
The following methods are publicly inherited from OEFunc1:
The following methods are publicly inherited from OEMolFunc:
The OEMMFFStretch class defines the following public methods:

Constructors

OEMMFFStretch(const OEMMFFStretch &)
OEMMFFStretch(const OEMolPotential::OEFFParams &)

Default and copy constructors.

Constructs an OEMMFFStretch instance using the specified set of parameters.

operator=

OEMMFFStretch &operator=(const OEMMFFStretch &)

The assignment operator.

Set

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

This method allows interaction-level control of the bond-stretch term. The predicate passed is used to test the molecule’s bonds. Bonds that return true from the predicate test are included in the list of stretch interactions to be calculated. The Set method must be called before the Setup for it to be effective.