vtkOpenQubeElectronicData Class Reference

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

#include <vtkOpenQubeElectronicData.h>

Inherits vtkAbstractElectronicData.

Collaboration diagram for vtkOpenQubeElectronicData:

Public Types
typedef vtkAbstractElectronicData	Superclass

Public Member Functions
virtual int	IsA (const char *type)
vtkOpenQubeElectronicData *	NewInstance () 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 vtkOpenQubeElectronicData *	New ()
static int	IsTypeOf (const char *type)
static vtkOpenQubeElectronicData *	SafeDownCast (vtkObjectBase *o)

Protected Member Functions
virtual vtkObjectBase *	NewInstanceInternal () 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.

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

• dox/Domains/Chemistry/vtkOpenQubeElectronicData.h