OESmirnoffTorsionData

Attention

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

class OESmirnoffTorsionData : public OEMolSmirnoff::OESmirnoffData

The OESmirnoffTorsionData class provides the ability to add new parameters and modify existing proper torsion parameters in the SMIRNOFF force field that has the functional form: \(V_t = \sum_n{V_n/d_n(1+\cos{(p_n\theta - \gamma_n)})}\) (see SMIRNOFF).

See also

• OESmirnoffData class

The following methods are publicly inherited from OESmirnoffData class:

• GetID

• GetSmarts

The class defines the following public methods:

• NumTerms

• GetDegeneracy

• GetPeriodicity

• GetEneConst

• GetPhaseAngle

• AddData

• ClearData

Constructors

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

NumTerms

unsigned NumTerms() const

Returns the total number of terms (\(n\))

GetDegeneracy

unsigned GetDegeneracy(const unsigned index) const

Returns the degeneracy (\(d_n\)) of the OESmirnoffTorsionData term corresponding to the index

GetPeriodicity

unsigned GetPeriodicity(const unsigned index) const

Returns the periodicity of the cosine term (\(p_n\)) of the OESmirnoffTorsionData term corresponding to the index

GetEneConst

double GetEneConst(const unsigned index) const

Returns the energy constant (\(V_n\)) in kcal/mol multiplied to the cosine term of the OESmirnoffTorsionData term corresponding to the index

GetPhaseAngle

double GetPhaseAngle(const unsigned index) const

Returns the phase (\(\gamma_n\)) in degrees of the cosine term of the OESmirnoffTorsionData term corresponding to the index

AddData

bool AddData(const unsigned degeneracy, const unsigned periodicity, const double eneConst, const double phaseAngle)

Used to add a OESmirnoffTorsionData term to a set of OESmirnoffParams

ClearData

bool ClearData()

Clears the degeneracy, periodicity, energy constant and phase from a OESmirnoffTorsionData. The ID and Smarts associated with the OESmirnoffTorsionData are not cleared.