class OETorsionScanOptions

This class represents OETorsionScanOptions.

See also


OETorsionScanOptions(const OETorsionScanOptions &)

Default and copy constructors.


OETorsionScanOptions &operator=(const OETorsionScanOptions &)

Assignment operator.


double GetDelta() const

Returns the value of dihedral angle increase (in degrees) which is currently held in the OETorsionScanOptions object.


unsigned int GetForceFieldType() const

Returns the type of force field which is currently held in the OETorsionScanOptions object.


const OEMolPotential::OEGenericFF2* GetForceField() const

Returns pointer to the user defined force field held in the OETorsionScanOptions


double GetPenaltyForceConstant() const

Returns force constant for the dihedral angle constraint used for torsion scan.


unsigned int GetSolvationType() const

Returns the type of solvation model used for torsion scan which is currently held in the OETorsionScanOptions object.


std::vector<double> GetUserDefinedAngles() const

Returns vector of user defined dihedral angles for which torsion scan will be done.


bool GetUseSinglePointPB() const

Returns true if the OETorsionScanOptions object is set correcting the torsion scan with a PB solvation energy.


bool SetDelta(double delta)

Determines the number of points in that is \((360.0/delta+1)\) in the \([0.0^{\circ}, 360.0^{\circ}]\) range for the scan. Minimum and maximum values are 0.1 and 60.0 degrees respectively. The default value is 5.0 degrees. When the given value of delta is outside the range, false is returned.


bool SetForceField(OEMolPotential::OEGenericFF2& user_ff)

Sets user defined force field which will be used for torsion scan.


bool SetForceFieldType(unsigned int type)

Selects the force field for the scan. The allowed values for parameter type are OEForceFieldType.MMFF94S (default), OEForceFieldType.MMFF94, OEForceFieldType.SMIRNOFF99FROSST, OEForceFieldType.PARSLEY_OPENFF100, OEForceFieldType.PARSLEY_OPENFF111 and OEForceFieldType.PARSLEY_OPENFF121. Method returns false if other than the above values are passed.


bool SetSolvationType(unsigned int type)

Selects the solvation model used for the scan. The allowed values of type are: OESolventModel.NoSolv (vacuum) and OESolventModel.Sheffield (aqueous solution, default). Method returns false if invalid solvation model is passed.


bool SetPenaltyForceConstant(double pfc)

Overwrites a default value (1e4) for force constant in dihedral angle constraint used for torsion scan. Although for most molecules a default value works fine, in some cases a molecular torsion might be overconstrained or underconstrained. This method allows to avoid those two extremes. Method returns false if invalid value of force constant is passed.


bool SetUserDefinedAngles(const std::vector<double>& angles)

Takes a vector of user selected dihedral angles (in deg) for which torsion scan will be done. Vector passed as argument should contain at least 2 values, otherwise false is returned.


bool SetUseSinglePointPB(bool usePB)

Corrects the final scan values with a PB solvation energy, when the solvation model is set to OESolventModel.Sheffield (see OETorsionScanOptions.SetSolvationType). Method returns false if the solvation model is not correctly set.