class OETorsionScanOptions
This class represents OETorsionScanOptions.
See also
OETorsionScanOptions()
OETorsionScanOptions(const OETorsionScanOptions &)
Default and copy constructors.
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.
unsigned int GetSolvationType() const
Returns the type of solvation model used for torsion scan which is currently held in the OETorsionScanOptions object.
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 SetForceFieldType(unsigned int type)
Selects the force field for the scan. The allowed values for parameter type are OEForceFieldType.MMFF94S (default) and OEForceFieldType.MMFF94 . Method returns false if other than the above two 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 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.