OETorsionScanner

class OETorsionScanner

This class provides an interface to perform potential energy scanning for a selected torsion in the input molecule. Torsion scan is preformed by a series of constrained optimizations in which all internal degrees of freedom but selected torsion, are optimized.

See also

The OETorsionScanner class defines the following public methods:

Constructor

OETorsionScanner();
OETorsionScanner(const OETorsionScanOptions&);
OETorsionScanner(const OETorsionScanner&)

Default and copy constructors.

operator=

OETorsionScanner &operator=(const OETorsionScanner&)

GetLowestEnergyConfs

bool GetLowestEnergyConfs(OEChem::OEMCMolBase& dst) const

Returns the optimized lowest energy conformers corresponding to each of the angles that scanning was performed. The Scan must be performed before calling this method.

GetLowestEneResults

OESystem::OEIterBase<OETorsionScanResult>* GetLowestEneResults() const

Returns the lowest energy scan results corresponding to each of the angles that scanning was performed. The Scan must be performed before calling this method.

GetScannedAngles

std::vector<double> GetScannedAngles() const

Returns all the angles at which scanning was performed. The Scan must be performed before calling this method.

GetSinglePointConfs

bool GetSinglePointConfs(OEChem::OEMCMolBase& mol, const double angle) const

Returns all the optimized conformers corresponding to the specified angle. The Scan must be performed before calling this method.

Scan

unsigned Scan(const OEChem::OEMCMolBase&, const OEChem::OETorsion&)

Perform torsion scanning for the specified torsion on the input molecule.