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vtkOpenQubeElectronicData Class Reference

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

#include <vtkOpenQubeElectronicData.h>

Inheritance diagram for vtkOpenQubeElectronicData:
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Collaboration diagram for vtkOpenQubeElectronicData:
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Public Types

typedef vtkAbstractElectronicData Superclass
 
- Public Types inherited from vtkAbstractElectronicData
typedef vtkDataObject Superclass
 
- Public Types inherited from vtkDataObject
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
}
 Possible values for the FIELD_ASSOCIATION information entry. More...
 
enum  AttributeTypes {
  POINT, CELL, FIELD, POINT_THEN_CELL,
  VERTEX, EDGE, ROW, NUMBER_OF_ATTRIBUTE_TYPES
}
 Possible attribute types. More...
 
enum  FieldOperations { FIELD_OPERATION_PRESERVED, FIELD_OPERATION_REINTERPOLATED, FIELD_OPERATION_MODIFIED, FIELD_OPERATION_REMOVED }
 Possible values for the FIELD_OPERATION information entry. More...
 
typedef vtkObject Superclass
 

Public Member Functions

virtual vtkTypeBool IsA (const char *type)
 Return 1 if this class is the same type of (or a subclass of) the named class. More...
 
vtkOpenQubeElectronicDataNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent)
 Methods invoked by print to print information about the object including superclasses. More...
 
vtkIdType GetNumberOfMOs ()
 Returns the number of molecular orbitals in the OpenQube::BasisSet. More...
 
unsigned int GetNumberOfElectrons ()
 Returns the number of electrons in the molecule. More...
 
vtkImageDataGetMO (vtkIdType orbitalNumber)
 Returns the vtkImageData for the requested molecular orbital. More...
 
vtkImageDataGetElectronDensity ()
 Returns vtkImageData for the molecule's electron density. More...
 
virtual void SetBasisSet (OpenQube::BasisSet *)
 Set/Get the OpenQube::BasisSet object used to generate the image data. More...
 
virtual OpenQube::BasisSet * GetBasisSet ()
 
virtual void SetPadding (double)
 Set/Get the padding around the molecule used in determining the image limits. More...
 
virtual double GetPadding ()
 Get the padding between the molecule and the cube boundaries. More...
 
virtual void SetSpacing (double)
 Set/Get the interval distance between grid points. More...
 
virtual double GetSpacing ()
 
 vtkGetNewMacro (Images, vtkDataSetCollection)
 Get the collection of cached images. More...
 
virtual void DeepCopy (vtkDataObject *obj)
 Deep copies the data object into this. More...
 
- Public Member Functions inherited from vtkAbstractElectronicData
vtkAbstractElectronicDataNewInstance () const
 
vtkImageDataGetHOMO ()
 Returns vtkImageData for the Highest Occupied Molecular Orbital. More...
 
vtkImageDataGetLUMO ()
 Returns vtkImageData for the Lowest Unoccupied Molecular Orbital. More...
 
vtkIdType GetHOMOOrbitalNumber ()
 
vtkIdType GetLUMOOrbitalNumber ()
 
bool IsHOMO (vtkIdType orbitalNumber)
 Returns true if the given orbital number is the Highest Occupied Molecular Orbital, false otherwise. More...
 
bool IsLUMO (vtkIdType orbitalNumber)
 Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise. More...
 
- Public Member Functions inherited from vtkDataObject
vtkDataObjectNewInstance () const
 
virtual vtkInformationGetInformation ()
 Set/Get the information object associated with this data object. More...
 
virtual void SetInformation (vtkInformation *)
 
vtkMTimeType GetMTime () override
 Data objects are composite objects and need to check each part for MTime. More...
 
virtual void Initialize ()
 Restore data object to initial state,. More...
 
void ReleaseData ()
 Release data back to system to conserve memory resource. More...
 
virtual int GetDataReleased ()
 Get the flag indicating the data has been released. More...
 
void GlobalReleaseDataFlagOn ()
 
void GlobalReleaseDataFlagOff ()
 
virtual void SetFieldData (vtkFieldData *)
 Assign or retrieve a general field data to this data object. More...
 
virtual vtkFieldDataGetFieldData ()
 
virtual int GetDataObjectType ()
 Return class name of data type. More...
 
vtkMTimeType GetUpdateTime ()
 Used by Threaded ports to determine if they should initiate an asynchronous update (still in development). More...
 
virtual unsigned long GetActualMemorySize ()
 Return the actual size of the data in kibibytes (1024 bytes). More...
 
virtual void CopyInformationFromPipeline (vtkInformation *vtkNotUsed(info))
 Copy from the pipeline information to the data object's own information. More...
 
virtual void CopyInformationToPipeline (vtkInformation *vtkNotUsed(info))
 Copy information from this data object to the pipeline information. More...
 
void DataHasBeenGenerated ()
 This method is called by the source when it executes to generate data. More...
 
virtual void PrepareForNewData ()
 make the output data ready for new data to be inserted. More...
 
virtual void ShallowCopy (vtkDataObject *src)
 Shallow and Deep copy. More...
 
virtual int GetExtentType ()
 The ExtentType will be left as VTK_PIECES_EXTENT for data objects such as vtkPolyData and vtkUnstructuredGrid. More...
 
virtual void Crop (const int *updateExtent)
 This method crops the data object (if necessary) so that the extent matches the update extent. More...
 
virtual vtkDataSetAttributesGetAttributes (int type)
 Returns the attributes of the data object of the specified attribute type. More...
 
virtual vtkFieldDataGetAttributesAsFieldData (int type)
 Returns the attributes of the data object as a vtkFieldData. More...
 
virtual int GetAttributeTypeForArray (vtkAbstractArray *arr)
 Retrieves the attribute type that an array came from. More...
 
virtual vtkIdType GetNumberOfElements (int type)
 Get the number of elements for a specific attribute type (POINT, CELL, etc.). More...
 
- Public Member Functions inherited from vtkObject
 vtkBaseTypeMacro (vtkObject, vtkObjectBase)
 
virtual void DebugOn ()
 Turn debugging output on. More...
 
virtual void DebugOff ()
 Turn debugging output off. More...
 
bool GetDebug ()
 Get the value of the debug flag. More...
 
void SetDebug (bool debugFlag)
 Set the value of the debug flag. More...
 
virtual void Modified ()
 Update the modification time for this object. More...
 
unsigned long AddObserver (unsigned long event, vtkCommand *, float priority=0.0f)
 Allow people to add/remove/invoke observers (callbacks) to any VTK object. More...
 
unsigned long AddObserver (const char *event, vtkCommand *, float priority=0.0f)
 
vtkCommandGetCommand (unsigned long tag)
 
void RemoveObserver (vtkCommand *)
 
void RemoveObservers (unsigned long event, vtkCommand *)
 
void RemoveObservers (const char *event, vtkCommand *)
 
vtkTypeBool HasObserver (unsigned long event, vtkCommand *)
 
vtkTypeBool HasObserver (const char *event, vtkCommand *)
 
void RemoveObserver (unsigned long tag)
 
void RemoveObservers (unsigned long event)
 
void RemoveObservers (const char *event)
 
void RemoveAllObservers ()
 
vtkTypeBool HasObserver (unsigned long event)
 
vtkTypeBool HasObserver (const char *event)
 
template<class U , class T >
unsigned long AddObserver (unsigned long event, U observer, void(T::*callback)(), float priority=0.0f)
 Overloads to AddObserver that allow developers to add class member functions as callbacks for events. More...
 
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)
 Allow user to set the AbortFlagOn() with the return value of the callback method. More...
 
int InvokeEvent (unsigned long event, void *callData)
 This method invokes an event and return whether the event was aborted or not. More...
 
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
 Return the class name as a string. More...
 
virtual vtkIdType GetNumberOfGenerationsFromBase (const char *name)
 Given a the name of a base class of this class type, return the distance of inheritance between this class type and the named class (how many generations of inheritance are there between this class and the named class). More...
 
virtual void Delete ()
 Delete a VTK object. More...
 
virtual void FastDelete ()
 Delete a reference to this object. More...
 
void InitializeObjectBase ()
 
void Print (ostream &os)
 Print an object to an ostream. More...
 
virtual void PrintHeader (ostream &os, vtkIndent indent)
 
virtual void PrintTrailer (ostream &os, vtkIndent indent)
 
virtual void Register (vtkObjectBase *o)
 Increase the reference count (mark as used by another object). More...
 
virtual void UnRegister (vtkObjectBase *o)
 Decrease the reference count (release by another object). More...
 
int GetReferenceCount ()
 Return the current reference count of this object. More...
 
void SetReferenceCount (int)
 Sets the reference count. More...
 
void PrintRevisions (ostream &)
 Legacy. More...
 

Static Public Member Functions

static vtkOpenQubeElectronicDataNew ()
 
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkOpenQubeElectronicDataSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkAbstractElectronicData
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkAbstractElectronicDataSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkDataObject
static vtkDataObjectNew ()
 
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkDataObjectSafeDownCast (vtkObjectBase *o)
 
static void SetGlobalReleaseDataFlag (int val)
 Turn on/off flag to control whether every object releases its data after being used by a filter. More...
 
static int GetGlobalReleaseDataFlag ()
 
static vtkInformationGetActiveFieldInformation (vtkInformation *info, int fieldAssociation, int attributeType)
 Return the information object within the input information object's field data corresponding to the specified association (FIELD_ASSOCIATION_POINTS or FIELD_ASSOCIATION_CELLS) and attribute (SCALARS, VECTORS, NORMALS, TCOORDS, or TENSORS) More...
 
static vtkInformationGetNamedFieldInformation (vtkInformation *info, int fieldAssociation, const char *name)
 Return the information object within the input information object's field data corresponding to the specified association (FIELD_ASSOCIATION_POINTS or FIELD_ASSOCIATION_CELLS) and name. More...
 
static void RemoveNamedFieldInformation (vtkInformation *info, int fieldAssociation, const char *name)
 Remove the info associated with an array. More...
 
static vtkInformationSetActiveAttribute (vtkInformation *info, int fieldAssociation, const char *attributeName, int attributeType)
 Set the named array to be the active field for the specified type (SCALARS, VECTORS, NORMALS, TCOORDS, or TENSORS) and association (FIELD_ASSOCIATION_POINTS or FIELD_ASSOCIATION_CELLS). More...
 
static void SetActiveAttributeInfo (vtkInformation *info, int fieldAssociation, int attributeType, const char *name, int arrayType, int numComponents, int numTuples)
 Set the name, array type, number of components, and number of tuples within the passed information object for the active attribute of type attributeType (in specified association, FIELD_ASSOCIATION_POINTS or FIELD_ASSOCIATION_CELLS). More...
 
static void SetPointDataActiveScalarInfo (vtkInformation *info, int arrayType, int numComponents)
 Convenience version of previous method for use (primarily) by the Imaging filters. More...
 
static const char * GetAssociationTypeAsString (int associationType)
 Given an integer association type, this static method returns a string type for the attribute (i.e. More...
 
static int GetAssociationTypeFromString (const char *associationType)
 Given an integer association type, this static method returns a string type for the attribute (i.e. More...
 
static vtkInformationStringKeyDATA_TYPE_NAME ()
 
static vtkInformationDataObjectKeyDATA_OBJECT ()
 
static vtkInformationIntegerKeyDATA_EXTENT_TYPE ()
 
static vtkInformationIntegerPointerKeyDATA_EXTENT ()
 
static vtkInformationIntegerVectorKeyALL_PIECES_EXTENT ()
 
static vtkInformationIntegerKeyDATA_PIECE_NUMBER ()
 
static vtkInformationIntegerKeyDATA_NUMBER_OF_PIECES ()
 
static vtkInformationIntegerKeyDATA_NUMBER_OF_GHOST_LEVELS ()
 
static vtkInformationDoubleKeyDATA_TIME_STEP ()
 
static vtkInformationInformationVectorKeyPOINT_DATA_VECTOR ()
 
static vtkInformationInformationVectorKeyCELL_DATA_VECTOR ()
 
static vtkInformationInformationVectorKeyVERTEX_DATA_VECTOR ()
 
static vtkInformationInformationVectorKeyEDGE_DATA_VECTOR ()
 
static vtkInformationIntegerKeyFIELD_ARRAY_TYPE ()
 
static vtkInformationIntegerKeyFIELD_ASSOCIATION ()
 
static vtkInformationIntegerKeyFIELD_ATTRIBUTE_TYPE ()
 
static vtkInformationIntegerKeyFIELD_ACTIVE_ATTRIBUTE ()
 
static vtkInformationIntegerKeyFIELD_NUMBER_OF_COMPONENTS ()
 
static vtkInformationIntegerKeyFIELD_NUMBER_OF_TUPLES ()
 
static vtkInformationIntegerKeyFIELD_OPERATION ()
 
static vtkInformationDoubleVectorKeyFIELD_RANGE ()
 
static vtkInformationIntegerVectorKeyPIECE_EXTENT ()
 
static vtkInformationStringKeyFIELD_NAME ()
 
static vtkInformationDoubleVectorKeyORIGIN ()
 
static vtkInformationDoubleVectorKeySPACING ()
 
static vtkInformationDoubleVectorKeyDIRECTION ()
 
static vtkInformationDoubleVectorKeyBOUNDING_BOX ()
 
static vtkInformationDataObjectKeySIL ()
 
static vtkDataObjectGetData (vtkInformation *info)
 Retrieve an instance of this class from an information object. More...
 
static vtkDataObjectGetData (vtkInformationVector *v, int i=0)
 
- Static Public Member Functions inherited from vtkObject
static vtkObjectNew ()
 Create an object with Debug turned off, modified time initialized to zero, and reference counting on. More...
 
static void BreakOnError ()
 This method is called when vtkErrorMacro executes. More...
 
static void SetGlobalWarningDisplay (int val)
 This is a global flag that controls whether any debug, warning or error messages are displayed. More...
 
static void GlobalWarningDisplayOn ()
 
static void GlobalWarningDisplayOff ()
 
static int GetGlobalWarningDisplay ()
 
- Static Public Member Functions inherited from vtkObjectBase
static vtkTypeBool IsTypeOf (const char *name)
 Return 1 if this class type is the same type of (or a subclass of) the named class. More...
 
static vtkIdType GetNumberOfGenerationsFromBaseType (const char *name)
 Given a the name of a base class of this class type, return the distance of inheritance between this class type and the named class (how many generations of inheritance are there between this class and the named class). More...
 
static vtkObjectBaseNew ()
 Create an object with Debug turned off, modified time initialized to zero, and reference counting on. More...
 

Protected Member Functions

virtual vtkObjectBaseNewInstanceInternal () const
 
 vtkOpenQubeElectronicData ()
 
 ~vtkOpenQubeElectronicData () override
 
vtkImageDataCalculateMO (vtkIdType orbitalNumber)
 Calculates and returns the requested vtkImageData. More...
 
vtkImageDataCalculateElectronDensity ()
 
void FillImageDataFromQube (OpenQube::Cube *qube, vtkImageData *image)
 Converts an OpenQube::Cube object into vtkImageData. More...
 
- Protected Member Functions inherited from vtkAbstractElectronicData
 vtkAbstractElectronicData ()
 
 ~vtkAbstractElectronicData () override
 
- Protected Member Functions inherited from vtkDataObject
 vtkDataObject ()
 
 ~vtkDataObject () override
 
- Protected Member Functions inherited from vtkObject
 vtkObject ()
 
 ~vtkObject () override
 
void RegisterInternal (vtkObjectBase *, vtkTypeBool check) override
 
void UnRegisterInternal (vtkObjectBase *, vtkTypeBool check) override
 
void InternalGrabFocus (vtkCommand *mouseEvents, vtkCommand *keypressEvents=nullptr)
 These methods allow a command to exclusively grab all events. More...
 
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< vtkDataSetCollectionImages
 Cache of calculated image data. More...
 
OpenQube::BasisSet * BasisSet
 The OpenQube::BasisSet object used to calculate the images. More...
 
double Spacing
 Used to determine the spacing of the image data. More...
 
- Protected Attributes inherited from vtkAbstractElectronicData
double Padding
 
- Protected Attributes inherited from vtkDataObject
vtkFieldDataFieldData
 
int DataReleased
 
vtkTimeStamp UpdateTime
 
vtkInformationInformation
 
- Protected Attributes inherited from vtkObject
bool Debug
 
vtkTimeStamp MTime
 
vtkSubjectHelper * SubjectHelper
 
- Protected Attributes inherited from vtkObjectBase
std::atomic< int32_t > ReferenceCount
 
vtkWeakPointerBase ** WeakPointers
 

Detailed Description

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

Definition at line 37 of file vtkOpenQubeElectronicData.h.

Member Typedef Documentation

◆ Superclass

Definition at line 41 of file vtkOpenQubeElectronicData.h.

Constructor & Destructor Documentation

◆ vtkOpenQubeElectronicData()

vtkOpenQubeElectronicData::vtkOpenQubeElectronicData ( )
protected

◆ ~vtkOpenQubeElectronicData()

vtkOpenQubeElectronicData::~vtkOpenQubeElectronicData ( )
overrideprotected

Member Function Documentation

◆ New()

static vtkOpenQubeElectronicData* vtkOpenQubeElectronicData::New ( )
static

◆ IsTypeOf()

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

◆ IsA()

virtual vtkTypeBool 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

◆ 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

Get the padding between the molecule and the cube boundaries.

This is used to determine the dataset's bounds.

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

◆ 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

◆ 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 124 of file vtkOpenQubeElectronicData.h.

◆ BasisSet

OpenQube::BasisSet* vtkOpenQubeElectronicData::BasisSet
protected

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

Definition at line 129 of file vtkOpenQubeElectronicData.h.

◆ Spacing

double vtkOpenQubeElectronicData::Spacing
protected

Used to determine the spacing of the image data.

Definition at line 134 of file vtkOpenQubeElectronicData.h.


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