AvogadroLibs  1.90.0
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QTAIMCriticalPointLocator Class Reference

Public Member Functions

 QTAIMCriticalPointLocator (QTAIMWavefunction &wfn)
 
void locateNuclearCriticalPoints ()
 
void locateBondCriticalPoints ()
 
void locateElectronDensitySources ()
 
void locateElectronDensitySinks ()
 
QList< QVector3D > nuclearCriticalPoints () const
 
QList< QVector3D > bondCriticalPoints () const
 
QList< QVector3D > ringCriticalPoints () const
 
QList< QVector3D > cageCriticalPoints () const
 
QList< qreal > laplacianAtBondCriticalPoints () const
 
QList< qreal > ellipticityAtBondCriticalPoints () const
 
QList< QList< QVector3D > > bondPaths ()
 
QList< QPair< qint64, qint64 > > bondedAtoms ()
 
QList< QVector3D > electronDensitySources () const
 
QList< QVector3D > electronDensitySinks () const
 

The documentation for this class was generated from the following file: