Provides access to and storage of chemical electronic data. More...

#include <vtkAbstractElectronicData.h>

Inheritance diagram for vtkAbstractElectronicData:

Collaboration diagram for vtkAbstractElectronicData:

Public Types
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.

vtkAbstractElectronicData *	NewInstance () const

void	PrintSelf (ostream &os, vtkIndent indent) override
	Methods invoked by print to print information about the object including superclasses.

int	GetDataObjectType () override
	Returns `VTK_ABSTRACT_ELECTRONIC_DATA`.

virtual vtkIdType	GetNumberOfMOs ()=0
	Returns the number of molecular orbitals available.

virtual vtkIdType	GetNumberOfElectrons ()=0
	Returns the number of electrons in the molecule.

virtual vtkImageData *	GetMO (vtkIdType orbitalNumber)=0
	Returns the vtkImageData for the requested molecular orbital.

virtual vtkImageData *	GetElectronDensity ()=0
	Returns vtkImageData for the molecule's electron density.

vtkImageData *	GetHOMO ()
	Returns vtkImageData for the Highest Occupied Molecular Orbital.

vtkImageData *	GetLUMO ()
	Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.

vtkIdType	GetHOMOOrbitalNumber ()

vtkIdType	GetLUMOOrbitalNumber ()

bool	IsHOMO (vtkIdType orbitalNumber)
	Returns true if the given orbital number is the Highest Occupied Molecular Orbital, false otherwise.

bool	IsLUMO (vtkIdType orbitalNumber)
	Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise.

void	DeepCopy (vtkDataObject *obj) override
	Deep copies the data object into this.


virtual double	GetPadding ()
	Get the padding between the molecule and the cube boundaries.

Public Member Functions inherited from vtkDataObject
virtual vtkTypeBool	IsA (const char *type)
	Return 1 if this class is the same type of (or a subclass of) the named class.

vtkDataObject *	NewInstance () const

void	PrintSelf (ostream &os, vtkIndent indent) override
	Methods invoked by print to print information about the object including superclasses.

vtkMTimeType	GetMTime () override
	Data objects are composite objects and need to check each part for MTime.

virtual void	Initialize ()
	Restore data object to initial state,.

void	ReleaseData ()
	Release data back to system to conserve memory resource.

virtual int	GetDataObjectType ()
	Return class name of data type.

vtkMTimeType	GetUpdateTime ()
	Used by Threaded ports to determine if they should initiate an asynchronous update (still in development).

virtual unsigned long	GetActualMemorySize ()
	Return the actual size of the data in kibibytes (1024 bytes).

virtual void	CopyInformationFromPipeline (vtkInformation *vtkNotUsed(info))
	Copy from the pipeline information to the data object's own information.

virtual void	CopyInformationToPipeline (vtkInformation *vtkNotUsed(info))
	Copy information from this data object to the pipeline information.

void	DataHasBeenGenerated ()
	This method is called by the source when it executes to generate data.

virtual void	PrepareForNewData ()
	make the output data ready for new data to be inserted.

virtual int	GetExtentType ()
	The ExtentType will be left as VTK_PIECES_EXTENT for data objects such as vtkPolyData and vtkUnstructuredGrid.

virtual void	Crop (const int *updateExtent)
	This method crops the data object (if necessary) so that the extent matches the update extent.

virtual vtkDataSetAttributes *	GetAttributes (int type)
	Returns the attributes of the data object of the specified attribute type.

virtual vtkDataArray *	GetGhostArray (int type)
	Returns the ghost arrays of the data object of the specified atribute type.

virtual vtkFieldData *	GetAttributesAsFieldData (int type)
	Returns the attributes of the data object as a vtkFieldData.

virtual int	GetAttributeTypeForArray (vtkAbstractArray *arr)
	Retrieves the attribute type that an array came from.

virtual vtkIdType	GetNumberOfElements (int type)
	Get the number of elements for a specific attribute type (POINT, CELL, etc.).

virtual vtkInformation *	GetInformation ()
	Set/Get the information object associated with this data object.

virtual void	SetInformation (vtkInformation *)
	Set/Get the information object associated with this data object.

virtual int	GetDataReleased ()
	Get the flag indicating the data has been released.

virtual void	SetFieldData (vtkFieldData *)
	Assign or retrieve a general field data to this data object.

virtual vtkFieldData *	GetFieldData ()
	Assign or retrieve a general field data to this data object.

virtual void	ShallowCopy (vtkDataObject *src)
	Shallow and Deep copy.

void	GlobalReleaseDataFlagOn ()
	Turn on/off flag to control whether every object releases its data after being used by a filter.

void	GlobalReleaseDataFlagOff ()
	Turn on/off flag to control whether every object releases its data after being used by a filter.

Public Member Functions inherited from vtkObject
	vtkBaseTypeMacro (vtkObject, vtkObjectBase)

virtual void	DebugOn ()
	Turn debugging output on.

virtual void	DebugOff ()
	Turn debugging output off.

bool	GetDebug ()
	Get the value of the debug flag.

void	SetDebug (bool debugFlag)
	Set the value of the debug flag.

virtual void	Modified ()
	Update the modification time for this object.

virtual vtkMTimeType	GetMTime ()
	Return this object's modified time.

void	PrintSelf (ostream &os, vtkIndent indent) override
	Methods invoked by print to print information about the object including superclasses.

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)

int	InvokeEvent (unsigned long event)

int	InvokeEvent (const char *event)

unsigned long	AddObserver (unsigned long event, vtkCommand *, float priority=0.0f)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

unsigned long	AddObserver (const char event, vtkCommand , float priority=0.0f)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

vtkCommand *	GetCommand (unsigned long tag)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

void	RemoveObserver (vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

void	RemoveObservers (unsigned long event, vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

void	RemoveObservers (const char event, vtkCommand )
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

vtkTypeBool	HasObserver (unsigned long event, vtkCommand *)
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

vtkTypeBool	HasObserver (const char event, vtkCommand )
	Allow people to add/remove/invoke observers (callbacks) to any VTK object.

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.

template<class U , class T >
unsigned long	AddObserver (unsigned long event, U observer, void(T::callback)(vtkObject , unsigned long, void *), float priority=0.0f)
	Overloads to AddObserver that allow developers to add class member functions as callbacks for events.

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.

int	InvokeEvent (unsigned long event, void *callData)
	This method invokes an event and return whether the event was aborted or not.

int	InvokeEvent (const char event, void callData)
	This method invokes an event and return whether the event was aborted or not.

Public Member Functions inherited from vtkObjectBase
const char *	GetClassName () const
	Return the class name as a string.

virtual vtkTypeBool	IsA (const char *name)
	Return 1 if this class is the same type of (or a subclass of) the named class.

virtual vtkIdType	GetNumberOfGenerationsFromBase (const char *name)
	Given 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).

virtual void	Delete ()
	Delete a VTK object.

virtual void	FastDelete ()
	Delete a reference to this object.

void	InitializeObjectBase ()

void	Print (ostream &os)
	Print an object to an ostream.

virtual void	Register (vtkObjectBase *o)
	Increase the reference count (mark as used by another object).

virtual void	UnRegister (vtkObjectBase *o)
	Decrease the reference count (release by another object).

int	GetReferenceCount ()
	Return the current reference count of this object.

void	SetReferenceCount (int)
	Sets the reference count.

bool	GetIsInMemkind () const
	A local state flag that remembers whether this object lives in the normal or extended memory space.

virtual void	PrintHeader (ostream &os, vtkIndent indent)
	Methods invoked by print to print information about the object including superclasses.

virtual void	PrintTrailer (ostream &os, vtkIndent indent)
	Methods invoked by print to print information about the object including superclasses.

Static Public Member Functions
static vtkTypeBool	IsTypeOf (const char *type)

static vtkAbstractElectronicData *	SafeDownCast (vtkObjectBase *o)

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

static vtkTypeBool	IsTypeOf (const char *type)

static vtkDataObject *	SafeDownCast (vtkObjectBase *o)

static vtkInformation *	GetActiveFieldInformation (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)

static vtkInformation *	GetNamedFieldInformation (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.

static void	RemoveNamedFieldInformation (vtkInformation info, int fieldAssociation, const char name)
	Remove the info associated with an array.

static vtkInformation *	SetActiveAttribute (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).

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).

static void	SetPointDataActiveScalarInfo (vtkInformation *info, int arrayType, int numComponents)
	Convenience version of previous method for use (primarily) by the Imaging filters.

static const char *	GetAssociationTypeAsString (int associationType)
	Given an integer association type, this static method returns a string type for the attribute (i.e.

static int	GetAssociationTypeFromString (const char *associationName)
	Given a string association name, this static method returns an integer association type for the attribute (i.e.

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 *	DIRECTION ()

static vtkInformationDoubleVectorKey *	BOUNDING_BOX ()

static vtkInformationDataObjectKey *	SIL ()

static vtkDataObject *	GetData (vtkInformation *info)
	Retrieve an instance of this class from an information object.

static vtkDataObject *	GetData (vtkInformationVector *v, int i=0)
	Retrieve an instance of this class from an information object.

static void	SetGlobalReleaseDataFlag (int val)
	Turn on/off flag to control whether every object releases its data after being used by a filter.

static int	GetGlobalReleaseDataFlag ()
	Turn on/off flag to control whether every object releases its data after being used by a filter.

Static Public Member Functions inherited from vtkObject
static vtkObject *	New ()
	Create an object with Debug turned off, modified time initialized to zero, and reference counting on.

static void	BreakOnError ()
	This method is called when vtkErrorMacro executes.

static void	SetGlobalWarningDisplay (int val)
	This is a global flag that controls whether any debug, warning or error messages are displayed.

static void	GlobalWarningDisplayOn ()
	This is a global flag that controls whether any debug, warning or error messages are displayed.

static void	GlobalWarningDisplayOff ()
	This is a global flag that controls whether any debug, warning or error messages are displayed.

static int	GetGlobalWarningDisplay ()
	This is a global flag that controls whether any debug, warning or error messages are displayed.

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.

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).

static vtkObjectBase *	New ()
	Create an object with Debug turned off, modified time initialized to zero, and reference counting on.

static void	SetMemkindDirectory (const char *directoryname)
	The name of a directory, ideally mounted -o dax, to memory map an extended memory space within.

static bool	GetUsingMemkind ()
	A global state flag that controls whether vtkObjects are constructed in the usual way (the default) or within the extended memory space.

Protected Member Functions
virtual vtkObjectBase *	NewInstanceInternal () const

	vtkAbstractElectronicData ()

	~vtkAbstractElectronicData () override

Protected Member Functions inherited from vtkDataObject
virtual vtkObjectBase *	NewInstanceInternal () const

	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.

void	InternalReleaseFocus ()
	These methods allow a command to exclusively grab all events.

Protected Member Functions inherited from vtkObjectBase
	vtkObjectBase ()

virtual	~vtkObjectBase ()

virtual void	RegisterInternal (vtkObjectBase *, vtkTypeBool check)

virtual void	UnRegisterInternal (vtkObjectBase *, vtkTypeBool check)

virtual void	ReportReferences (vtkGarbageCollector *)

	vtkObjectBase (const vtkObjectBase &)

void	operator= (const vtkObjectBase &)

Protected Attributes
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
std::atomic< int32_t >	ReferenceCount

vtkWeakPointerBase **	WeakPointers

Additional Inherited Members
Static Protected Member Functions inherited from vtkObjectBase
static vtkMallocingFunction	GetCurrentMallocFunction ()

static vtkReallocingFunction	GetCurrentReallocFunction ()

static vtkFreeingFunction	GetCurrentFreeFunction ()

static vtkFreeingFunction	GetAlternateFreeFunction ()

Detailed Description

Provides access to and storage of chemical electronic data.

Definition at line 30 of file vtkAbstractElectronicData.h.

Member Typedef Documentation

◆ Superclass

typedef vtkDataObject vtkAbstractElectronicData::Superclass

Definition at line 33 of file vtkAbstractElectronicData.h.

Constructor & Destructor Documentation

◆ vtkAbstractElectronicData()

vtkAbstractElectronicData::vtkAbstractElectronicData ( )

protected

◆ ~vtkAbstractElectronicData()

vtkAbstractElectronicData::~vtkAbstractElectronicData ( )

overrideprotected

Member Function Documentation

◆ IsTypeOf()

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

static

◆ IsA()

virtual vtkTypeBool vtkAbstractElectronicData::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 vtkDataObject.

Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ SafeDownCast()

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

static

◆ NewInstanceInternal()

virtual vtkObjectBase * vtkAbstractElectronicData::NewInstanceInternal ( ) const

protectedvirtual

Reimplemented from vtkDataObject.

Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ NewInstance()

vtkAbstractElectronicData * vtkAbstractElectronicData::NewInstance ( ) const

◆ PrintSelf()

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

overridevirtual

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 vtkObject.

Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetDataObjectType()

int vtkAbstractElectronicData::GetDataObjectType ( )

inlineoverridevirtual

Returns VTK_ABSTRACT_ELECTRONIC_DATA.

Reimplemented from vtkDataObject.

Reimplemented in vtkOpenQubeElectronicData.

Definition at line 39 of file vtkAbstractElectronicData.h.

◆ GetNumberOfMOs()

virtual vtkIdType vtkAbstractElectronicData::GetNumberOfMOs ( )

pure virtual

Returns the number of molecular orbitals available.

Implemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetNumberOfElectrons()

virtual vtkIdType vtkAbstractElectronicData::GetNumberOfElectrons ( )

pure virtual

Returns the number of electrons in the molecule.

Implemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetMO()

virtual vtkImageData * vtkAbstractElectronicData::GetMO ( vtkIdType orbitalNumber )

pure virtual

Returns the vtkImageData for the requested molecular orbital.

Implemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetElectronDensity()

virtual vtkImageData * vtkAbstractElectronicData::GetElectronDensity ( )

pure virtual

Returns vtkImageData for the molecule's electron density.

The data will be calculated when first requested, and cached for later requests.

Implemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetHOMO()

vtkImageData * vtkAbstractElectronicData::GetHOMO ( )

inline

Returns vtkImageData for the Highest Occupied Molecular Orbital.

Definition at line 65 of file vtkAbstractElectronicData.h.

◆ GetLUMO()

vtkImageData * vtkAbstractElectronicData::GetLUMO ( )

inline

Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.

Definition at line 70 of file vtkAbstractElectronicData.h.

◆ GetHOMOOrbitalNumber()

vtkIdType vtkAbstractElectronicData::GetHOMOOrbitalNumber ( )

inline

Definition at line 74 of file vtkAbstractElectronicData.h.

◆ GetLUMOOrbitalNumber()

vtkIdType vtkAbstractElectronicData::GetLUMOOrbitalNumber ( )

inline

Definition at line 81 of file vtkAbstractElectronicData.h.

◆ IsHOMO()

bool vtkAbstractElectronicData::IsHOMO ( vtkIdType orbitalNumber )

inline

Returns true if the given orbital number is the Highest Occupied Molecular Orbital, false otherwise.

Definition at line 90 of file vtkAbstractElectronicData.h.

◆ IsLUMO()

bool vtkAbstractElectronicData::IsLUMO ( vtkIdType orbitalNumber )

inline

Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise.

Definition at line 96 of file vtkAbstractElectronicData.h.

◆ DeepCopy()

void vtkAbstractElectronicData::DeepCopy ( vtkDataObject * obj )

overridevirtual

Deep copies the data object into this.

Reimplemented from vtkDataObject.

Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetPadding()

virtual double vtkAbstractElectronicData::GetPadding ( )

virtual

Get the padding between the molecule and the cube boundaries.

This is used to determine the dataset's bounds.

Reimplemented in vtkOpenQubeElectronicData.

Member Data Documentation

◆ Padding

double vtkAbstractElectronicData::Padding

protected

Definition at line 115 of file vtkAbstractElectronicData.h.

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

Common/DataModel/vtkAbstractElectronicData.h

Public Types

Public Member Functions

Static Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Member Typedef Documentation

◆ Superclass

Constructor & Destructor Documentation

◆ vtkAbstractElectronicData()

◆ ~vtkAbstractElectronicData()

Member Function Documentation

◆ IsTypeOf()

◆ IsA()

◆ SafeDownCast()

◆ NewInstanceInternal()

◆ NewInstance()

◆ PrintSelf()

◆ GetDataObjectType()

◆ GetNumberOfMOs()

◆ GetNumberOfElectrons()

◆ GetMO()

◆ GetElectronDensity()

◆ GetHOMO()

◆ GetLUMO()

◆ GetHOMOOrbitalNumber()

◆ GetLUMOOrbitalNumber()

◆ IsHOMO()

◆ IsLUMO()

◆ DeepCopy()

◆ GetPadding()

Member Data Documentation

◆ Padding