OESmirnoffStretchData

Attention

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

class OESmirnoffStretchData : public OEMolSmirnoff::OESmirnoffData

The OESmirnoffStretchData class provides the ability to add new parameters and modify existing bond stretching parameters in the SMIRNOFF force field that has the functional form: \(V_b = k_b(r - r_0)^2\) (see SMIRNOFF).

See also

• OESmirnoffData class

The following methods are publicly inherited from OESmirnoffData class:

• GetID

• GetSmarts

The class defines the following public methods:

• GetEquilibriumBondLength

• GetEneConst

• SetParams

Constructors

OESmirnoffStretchData()
OESmirnoffStretchData(const string id, const string smarts);
OESmirnoffStretchData(const OESmirnoffStretchData);
OESmirnoffStretchData& operator=(const OESmirnoffStretchData&);

GetEquilibriumBondLength

double GetEquilibriumBondLength() const

Returns the equilibrium bond length (\(r_0\)) in Angstrom associated with the parameter

GetEneConst

double GetEneConst() const

Returns the energy constant (\(k_b\)) \({kcal/mol/Angstrom^{2}}\) associated with the parameter

SetParams

bool SetParams(const double eneConst, const double bondLength)

Sets equilibrium bond length and energy constant for the the parameter