OETorsionScanOptions

class OETorsionScanOptions

This class represents OETorsionScanOptions.

See also

Constructors

OETorsionScanOptions()
OETorsionScanOptions(const OETorsionScanOptions &)

Default and copy constructors.

operator=

OETorsionScanOptions &operator=(const OETorsionScanOptions &)

Assignment operator.

GetDelta

double GetDelta() const

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

GetForceFieldType

unsigned int GetForceFieldType() const

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

GetSolvationType

unsigned int GetSolvationType() const

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

GetUseSinglePointPB

bool GetUseSinglePointPB() const

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

SetDelta

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.

SetForceFieldType

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.

SetSolvationType

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.

SetUseSinglePointPB

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.