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

#include <vtkOpenQubeElectronicData.h>

Inheritance diagram for vtkOpenQubeElectronicData:

Collaboration diagram for vtkOpenQubeElectronicData:

Public Types
typedef vtkAbstractElectronicData	Superclass

Public Types inherited from vtkAbstractElectronicData
typedef vtkDataObject	Superclass

Public Types inherited from vtkDataObject
typedef vtkObject	Superclass

enum	FieldAssociations { FIELD_ASSOCIATION_POINTS, FIELD_ASSOCIATION_CELLS, FIELD_ASSOCIATION_NONE, FIELD_ASSOCIATION_POINTS_THEN_CELLS, FIELD_ASSOCIATION_VERTICES, FIELD_ASSOCIATION_EDGES, FIELD_ASSOCIATION_ROWS, NUMBER_OF_ASSOCIATIONS }

enum	AttributeTypes { POINT, CELL, FIELD, POINT_THEN_CELL, VERTEX, EDGE, ROW, NUMBER_OF_ATTRIBUTE_TYPES }

enum	FieldOperations { FIELD_OPERATION_PRESERVED, FIELD_OPERATION_REINTERPOLATED, FIELD_OPERATION_MODIFIED, FIELD_OPERATION_REMOVED }

Public Types inherited from vtkObject
typedef vtkObjectBase	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)

Public Member Functions inherited from vtkAbstractElectronicData
vtkAbstractElectronicData *	NewInstance () const

vtkImageData *	GetHOMO ()

vtkImageData *	GetLUMO ()

vtkIdType	GetHOMOOrbitalNumber ()

vtkIdType	GetLUMOOrbitalNumber ()

bool	IsHOMO (vtkIdType orbitalNumber)

bool	IsLUMO (vtkIdType orbitalNumber)

Public Member Functions inherited from vtkDataObject
vtkDataObject *	NewInstance () const

unsigned long int	GetMTime ()

virtual void	Initialize ()

void	ReleaseData ()

virtual int	GetDataObjectType ()

unsigned long	GetUpdateTime ()

virtual unsigned long	GetActualMemorySize ()

virtual void	CopyInformationToPipeline (vtkInformation *vtkNotUsed(info))

void	DataHasBeenGenerated ()

virtual void	PrepareForNewData ()

virtual int	GetExtentType ()

virtual void	Crop (const int *updateExtent)

virtual vtkDataSetAttributes *	GetAttributes (int type)

virtual vtkFieldData *	GetAttributesAsFieldData (int type)

virtual int	GetAttributeTypeForArray (vtkAbstractArray *arr)

virtual vtkIdType	GetNumberOfElements (int type)

virtual vtkInformation *	GetInformation ()

virtual void	SetInformation (vtkInformation *)

virtual int	GetDataReleased ()

virtual void	SetFieldData (vtkFieldData *)

virtual vtkFieldData *	GetFieldData ()

virtual void	CopyInformationFromPipeline (vtkInformation *vtkNotUsed(info))

virtual void	ShallowCopy (vtkDataObject *src)

void	GlobalReleaseDataFlagOn ()

void	GlobalReleaseDataFlagOff ()

Public Member Functions inherited from vtkObject
vtkObject *	NewInstance () const

virtual void	DebugOn ()

virtual void	DebugOff ()

bool	GetDebug ()

void	SetDebug (bool debugFlag)

virtual void	Modified ()

unsigned long	AddObserver (unsigned long event, vtkCommand *, float priority=0.0f)

unsigned long	AddObserver (const char event, vtkCommand , float priority=0.0f)

vtkCommand *	GetCommand (unsigned long tag)

void	RemoveObserver (vtkCommand *)

void	RemoveObservers (unsigned long event, vtkCommand *)

void	RemoveObservers (const char event, vtkCommand )

int	HasObserver (unsigned long event, vtkCommand *)

int	HasObserver (const char event, vtkCommand )

void	RemoveObserver (unsigned long tag)

void	RemoveObservers (unsigned long event)

void	RemoveObservers (const char *event)

void	RemoveAllObservers ()

int	HasObserver (unsigned long event)

int	HasObserver (const char *event)

template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::*callback)(), float priority=0.0f)

template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::callback)(vtkObject , unsigned long, void *), float priority=0.0f)

template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, bool(T::callback)(vtkObject , unsigned long, void *), float priority=0.0f)

int	InvokeEvent (unsigned long event, void *callData)

int	InvokeEvent (const char event, void callData)

int	InvokeEvent (unsigned long event)

int	InvokeEvent (const char *event)

Public Member Functions inherited from vtkObjectBase
const char *	GetClassName () const

virtual void	Delete ()

virtual void	FastDelete ()

void	Print (ostream &os)

virtual void	Register (vtkObjectBase *o)

virtual void	UnRegister (vtkObjectBase *o)

void	SetReferenceCount (int)

void	PrintRevisions (ostream &)

virtual void	PrintHeader (ostream &os, vtkIndent indent)

virtual void	PrintTrailer (ostream &os, vtkIndent indent)

int	GetReferenceCount ()

Static Public Member Functions
static vtkOpenQubeElectronicData *	New ()

static int	IsTypeOf (const char *type)

static vtkOpenQubeElectronicData *	SafeDownCast (vtkObjectBase *o)

Static Public Member Functions inherited from vtkAbstractElectronicData
static int	IsTypeOf (const char *type)

static vtkAbstractElectronicData *	SafeDownCast (vtkObjectBase *o)

Static Public Member Functions inherited from vtkDataObject
static vtkDataObject *	New ()

static int	IsTypeOf (const char *type)

static vtkDataObject *	SafeDownCast (vtkObjectBase *o)

static const char *	GetAssociationTypeAsString (int associationType)

static int	GetAssociationTypeFromString (const char *associationType)

static vtkInformationStringKey *	DATA_TYPE_NAME ()

static vtkInformationDataObjectKey *	DATA_OBJECT ()

static vtkInformationIntegerKey *	DATA_EXTENT_TYPE ()

static vtkInformationIntegerPointerKey *	DATA_EXTENT ()

static vtkInformationIntegerVectorKey *	ALL_PIECES_EXTENT ()

static vtkInformationIntegerKey *	DATA_PIECE_NUMBER ()

static vtkInformationIntegerKey *	DATA_NUMBER_OF_PIECES ()

static vtkInformationIntegerKey *	DATA_NUMBER_OF_GHOST_LEVELS ()

static vtkInformationDoubleKey *	DATA_TIME_STEP ()

static vtkInformationInformationVectorKey *	POINT_DATA_VECTOR ()

static vtkInformationInformationVectorKey *	CELL_DATA_VECTOR ()

static vtkInformationInformationVectorKey *	VERTEX_DATA_VECTOR ()

static vtkInformationInformationVectorKey *	EDGE_DATA_VECTOR ()

static vtkInformationIntegerKey *	FIELD_ARRAY_TYPE ()

static vtkInformationIntegerKey *	FIELD_ASSOCIATION ()

static vtkInformationIntegerKey *	FIELD_ATTRIBUTE_TYPE ()

static vtkInformationIntegerKey *	FIELD_ACTIVE_ATTRIBUTE ()

static vtkInformationIntegerKey *	FIELD_NUMBER_OF_COMPONENTS ()

static vtkInformationIntegerKey *	FIELD_NUMBER_OF_TUPLES ()

static vtkInformationIntegerKey *	FIELD_OPERATION ()

static vtkInformationDoubleVectorKey *	FIELD_RANGE ()

static vtkInformationIntegerVectorKey *	PIECE_EXTENT ()

static vtkInformationStringKey *	FIELD_NAME ()

static vtkInformationDoubleVectorKey *	ORIGIN ()

static vtkInformationDoubleVectorKey *	SPACING ()

static vtkInformationDoubleVectorKey *	BOUNDING_BOX ()

static vtkInformationDataObjectKey *	SIL ()

static vtkInformation *	GetActiveFieldInformation (vtkInformation *info, int fieldAssociation, int attributeType)

static vtkInformation *	GetNamedFieldInformation (vtkInformation info, int fieldAssociation, const char name)

static void	RemoveNamedFieldInformation (vtkInformation info, int fieldAssociation, const char name)

static vtkInformation *	SetActiveAttribute (vtkInformation info, int fieldAssociation, const char attributeName, int attributeType)

static void	SetActiveAttributeInfo (vtkInformation info, int fieldAssociation, int attributeType, const char name, int arrayType, int numComponents, int numTuples)

static void	SetPointDataActiveScalarInfo (vtkInformation *info, int arrayType, int numComponents)

static vtkDataObject *	GetData (vtkInformation *info)

static vtkDataObject *	GetData (vtkInformationVector *v, int i=0)

static void	SetGlobalReleaseDataFlag (int val)

static int	GetGlobalReleaseDataFlag ()

Static Public Member Functions inherited from vtkObject
static int	IsTypeOf (const char *type)

static vtkObject *	SafeDownCast (vtkObjectBase *o)

static vtkObject *	New ()

static void	BreakOnError ()

static void	SetGlobalWarningDisplay (int val)

static void	GlobalWarningDisplayOn ()

static void	GlobalWarningDisplayOff ()

static int	GetGlobalWarningDisplay ()

Static Public Member Functions inherited from vtkObjectBase
static int	IsTypeOf (const char *name)

static vtkObjectBase *	New ()

Protected Member Functions
virtual vtkObjectBase *	NewInstanceInternal () const

	vtkOpenQubeElectronicData ()

	~vtkOpenQubeElectronicData ()


vtkImageData *	CalculateMO (vtkIdType orbitalNumber)

vtkImageData *	CalculateElectronDensity ()


void	FillImageDataFromQube (OpenQube::Cube qube, vtkImageData image)

Protected Member Functions inherited from vtkAbstractElectronicData
	vtkAbstractElectronicData ()

	~vtkAbstractElectronicData ()

Protected Member Functions inherited from vtkDataObject
	vtkDataObject ()

	~vtkDataObject ()

Protected Member Functions inherited from vtkObject
	vtkObject ()

virtual	~vtkObject ()

virtual void	RegisterInternal (vtkObjectBase *, int check)

virtual void	UnRegisterInternal (vtkObjectBase *, int check)

void	InternalGrabFocus (vtkCommand mouseEvents, vtkCommand keypressEvents=NULL)

void	InternalReleaseFocus ()

Protected Member Functions inherited from vtkObjectBase
	vtkObjectBase ()

virtual	~vtkObjectBase ()

virtual void	CollectRevisions (ostream &)

virtual void	ReportReferences (vtkGarbageCollector *)

	vtkObjectBase (const vtkObjectBase &)

void	operator= (const vtkObjectBase &)

Protected Attributes
vtkNew< vtkDataSetCollection >	Images

OpenQube::BasisSet *	BasisSet

double	Spacing

Protected Attributes inherited from vtkAbstractElectronicData
double	Padding

Protected Attributes inherited from vtkDataObject
vtkFieldData *	FieldData

int	DataReleased

vtkTimeStamp	UpdateTime

vtkInformation *	Information

Protected Attributes inherited from vtkObject
bool	Debug

vtkTimeStamp	MTime

vtkSubjectHelper *	SubjectHelper

Protected Attributes inherited from vtkObjectBase
vtkAtomicInt32	ReferenceCount

vtkWeakPointerBase **	WeakPointers

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

◆ Superclass

typedef vtkAbstractElectronicData vtkOpenQubeElectronicData::Superclass

Definition at line 43 of file vtkOpenQubeElectronicData.h.

Constructor & Destructor Documentation

◆ vtkOpenQubeElectronicData()

vtkOpenQubeElectronicData::vtkOpenQubeElectronicData ( )

protected

◆ ~vtkOpenQubeElectronicData()

vtkOpenQubeElectronicData::~vtkOpenQubeElectronicData ( )

protected

Member Function Documentation

◆ New()

static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::New ( )

static

◆ IsTypeOf()

static int vtkOpenQubeElectronicData::IsTypeOf ( const char * type )

static

◆ IsA()

virtual int vtkOpenQubeElectronicData::IsA ( const char * name )

virtual

Return 1 if this class is the same type of (or a subclass of) the named class. Returns 0 otherwise. This method works in combination with vtkTypeMacro found in vtkSetGet.h.

Reimplemented from vtkAbstractElectronicData.

◆ SafeDownCast()

static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::SafeDownCast ( vtkObjectBase * o )

static

◆ NewInstanceInternal()

virtual vtkObjectBase* vtkOpenQubeElectronicData::NewInstanceInternal ( ) const

protectedvirtual

Reimplemented from vtkAbstractElectronicData.

◆ NewInstance()

vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::NewInstance ( ) const

◆ PrintSelf()

void vtkOpenQubeElectronicData::PrintSelf	(	ostream &	os,
		vtkIndent	indent
	)

virtual

Methods invoked by print to print information about the object including superclasses. Typically not called by the user (use Print() instead) but used in the hierarchical print process to combine the output of several classes.

Reimplemented from vtkAbstractElectronicData.

◆ GetNumberOfMOs()

vtkIdType vtkOpenQubeElectronicData::GetNumberOfMOs ( )

virtual

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

Implements vtkAbstractElectronicData.

◆ GetNumberOfElectrons()

unsigned int vtkOpenQubeElectronicData::GetNumberOfElectrons ( )

virtual

Returns the number of electrons in the molecule.

Implements vtkAbstractElectronicData.

◆ GetMO()

vtkImageData* vtkOpenQubeElectronicData::GetMO ( vtkIdType orbitalNumber )

virtual

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

Implements vtkAbstractElectronicData.

◆ GetElectronDensity()

vtkImageData* vtkOpenQubeElectronicData::GetElectronDensity ( )

virtual

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

Implements vtkAbstractElectronicData.

◆ SetBasisSet()

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

virtual

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

◆ GetBasisSet()

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

virtual

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

◆ SetPadding()

virtual void vtkOpenQubeElectronicData::SetPadding ( double )

virtual

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

◆ GetPadding()

virtual double vtkOpenQubeElectronicData::GetPadding ( )

virtual

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

Reimplemented from vtkAbstractElectronicData.

◆ SetSpacing()

virtual void vtkOpenQubeElectronicData::SetSpacing ( double )

virtual

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

◆ GetSpacing()

virtual double vtkOpenQubeElectronicData::GetSpacing ( )

virtual

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

◆ vtkGetNewMacro()

vtkOpenQubeElectronicData::vtkGetNewMacro	(	Images	,
		vtkDataSetCollection
	)

Get the collection of cached images

◆ DeepCopy()

virtual void vtkOpenQubeElectronicData::DeepCopy ( vtkDataObject * obj )

virtual

Deep copies the data object into this.

Reimplemented from vtkAbstractElectronicData.

◆ CalculateMO()

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.

◆ CalculateElectronDensity()

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.

◆ FillImageDataFromQube()

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

protected

Converts an OpenQube::Cube object into vtkImageData.

Member Data Documentation

◆ Images

vtkNew<vtkDataSetCollection> vtkOpenQubeElectronicData::Images

protected

Cache of calculated image data.

Definition at line 107 of file vtkOpenQubeElectronicData.h.

◆ BasisSet

OpenQube::BasisSet* vtkOpenQubeElectronicData::BasisSet

protected

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

Definition at line 110 of file vtkOpenQubeElectronicData.h.

◆ Spacing

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:

dox/build/vtk6-GG0BUT/vtk6-6.3.0+dfsg2/Domains/Chemistry/vtkOpenQubeElectronicData.h

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Member Typedef Documentation

◆ Superclass

Constructor & Destructor Documentation

◆ vtkOpenQubeElectronicData()

◆ ~vtkOpenQubeElectronicData()

Member Function Documentation

◆ New()

◆ IsTypeOf()

◆ IsA()

◆ SafeDownCast()

◆ NewInstanceInternal()

◆ NewInstance()

◆ PrintSelf()

◆ GetNumberOfMOs()

◆ GetNumberOfElectrons()

◆ GetMO()

◆ GetElectronDensity()

◆ SetBasisSet()

◆ GetBasisSet()

◆ SetPadding()

◆ GetPadding()

◆ SetSpacing()

◆ GetSpacing()

◆ vtkGetNewMacro()

◆ DeepCopy()

◆ CalculateMO()

◆ CalculateElectronDensity()

◆ FillImageDataFromQube()

Member Data Documentation

◆ Images

◆ BasisSet

◆ Spacing