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vtkOpenQubeElectronicData Class Reference

Provides access to and storage of electronic data calculated by OpenQube. More...

#include <vtkOpenQubeElectronicData.h>

Inherits vtkAbstractElectronicData.

Collaboration diagram for vtkOpenQubeElectronicData:
[legend]

Public Types

typedef vtkAbstractElectronicData Superclass
 

Public Member Functions

virtual int IsA (const char *type)
 
vtkOpenQubeElectronicDataNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent)
 
vtkIdType GetNumberOfMOs ()
 
unsigned int GetNumberOfElectrons ()
 
vtkImageData * GetMO (vtkIdType orbitalNumber)
 
vtkImageData * GetElectronDensity ()
 
virtual void DeepCopy (vtkDataObject *obj)
 
virtual void SetBasisSet (OpenQube::BasisSet *)
 
virtual OpenQube::BasisSet * GetBasisSet ()
 
virtual void SetPadding (double)
 
virtual double GetPadding ()
 
virtual void SetSpacing (double)
 
virtual double GetSpacing ()
 
 vtkGetNewMacro (Images, vtkDataSetCollection)
 

Static Public Member Functions

static vtkOpenQubeElectronicDataNew ()
 
static int IsTypeOf (const char *type)
 
static vtkOpenQubeElectronicDataSafeDownCast (vtkObjectBase *o)
 

Protected Member Functions

virtual vtkObjectBaseNewInstanceInternal () const
 
 vtkOpenQubeElectronicData ()
 
 ~vtkOpenQubeElectronicData ()
 
vtkImageData * CalculateMO (vtkIdType orbitalNumber)
 
vtkImageData * CalculateElectronDensity ()
 
void FillImageDataFromQube (OpenQube::Cube *qube, vtkImageData *image)
 

Protected Attributes

vtkNew< vtkDataSetCollection > Images
 
OpenQube::BasisSet * BasisSet
 
double Spacing
 

Detailed Description

Provides access to and storage of electronic data calculated by OpenQube.

Tests:
vtkOpenQubeElectronicData (Tests)

Definition at line 38 of file vtkOpenQubeElectronicData.h.

Member Typedef Documentation

typedef vtkAbstractElectronicData vtkOpenQubeElectronicData::Superclass

Definition at line 43 of file vtkOpenQubeElectronicData.h.

Constructor & Destructor Documentation

vtkOpenQubeElectronicData::vtkOpenQubeElectronicData ( )
protected
vtkOpenQubeElectronicData::~vtkOpenQubeElectronicData ( )
protected

Member Function Documentation

static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::New ( )
static
static int vtkOpenQubeElectronicData::IsTypeOf ( const char *  type)
static
virtual int vtkOpenQubeElectronicData::IsA ( const char *  type)
virtual
static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::SafeDownCast ( vtkObjectBase o)
static
virtual vtkObjectBase* vtkOpenQubeElectronicData::NewInstanceInternal ( ) const
protectedvirtual
vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::NewInstance ( ) const
void vtkOpenQubeElectronicData::PrintSelf ( ostream &  os,
vtkIndent  indent 
)
vtkIdType vtkOpenQubeElectronicData::GetNumberOfMOs ( )

Returns the number of molecular orbitals in the OpenQube::BasisSet.

unsigned int vtkOpenQubeElectronicData::GetNumberOfElectrons ( )

Returns the number of electrons in the molecule.

vtkImageData* vtkOpenQubeElectronicData::GetMO ( vtkIdType  orbitalNumber)

Returns the vtkImageData for the requested molecular orbital. The data will be calculated when first requested, and cached for later requests.

vtkImageData* vtkOpenQubeElectronicData::GetElectronDensity ( )

Returns vtkImageData for the molecule's electron density. The data will be calculated when first requested, and cached for later requests.

virtual void vtkOpenQubeElectronicData::SetBasisSet ( OpenQube::BasisSet *  )
virtual

Set/Get the OpenQube::BasisSet object used to generate the image data

virtual OpenQube::BasisSet* vtkOpenQubeElectronicData::GetBasisSet ( )
virtual

Set/Get the OpenQube::BasisSet object used to generate the image data

virtual void vtkOpenQubeElectronicData::SetPadding ( double  )
virtual

Set/Get the padding around the molecule used in determining the image limits. Default: 2.0

virtual double vtkOpenQubeElectronicData::GetPadding ( )
virtual

Set/Get the padding around the molecule used in determining the image limits. Default: 2.0

virtual void vtkOpenQubeElectronicData::SetSpacing ( double  )
virtual

Set/Get the interval distance between grid points. Default: 0.1

virtual double vtkOpenQubeElectronicData::GetSpacing ( )
virtual

Set/Get the interval distance between grid points. Default: 0.1

vtkOpenQubeElectronicData::vtkGetNewMacro ( Images  ,
vtkDataSetCollection   
)

Get the collection of cached images

virtual void vtkOpenQubeElectronicData::DeepCopy ( vtkDataObject obj)
virtual

Deep copies the data object into this.

vtkImageData* vtkOpenQubeElectronicData::CalculateMO ( vtkIdType  orbitalNumber)
protected

Calculates and returns the requested vtkImageData. The data is added to the cache, but the cache is not searched in this function.

vtkImageData* vtkOpenQubeElectronicData::CalculateElectronDensity ( )
protected

Calculates and returns the requested vtkImageData. The data is added to the cache, but the cache is not searched in this function.

void vtkOpenQubeElectronicData::FillImageDataFromQube ( OpenQube::Cube *  qube,
vtkImageData *  image 
)
protected

Converts an OpenQube::Cube object into vtkImageData.

Member Data Documentation

vtkNew<vtkDataSetCollection> vtkOpenQubeElectronicData::Images
protected

Cache of calculated image data.

Definition at line 107 of file vtkOpenQubeElectronicData.h.

OpenQube::BasisSet* vtkOpenQubeElectronicData::BasisSet
protected

The OpenQube::BasisSet object used to calculate the images.

Definition at line 110 of file vtkOpenQubeElectronicData.h.

double vtkOpenQubeElectronicData::Spacing
protected

Used to determine the spacing of the image data.

Definition at line 113 of file vtkOpenQubeElectronicData.h.


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