VTK  9.4.20241211
Public Types | Public Member Functions | Static Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
vtkAbstractElectronicData Class Referenceabstract

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

#include <vtkAbstractElectronicData.h>

Inheritance diagram for vtkAbstractElectronicData:
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Collaboration diagram for vtkAbstractElectronicData:
[legend]

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.
 
vtkAbstractElectronicDataNewInstance () 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 vtkImageDataGetMO (vtkIdType orbitalNumber)=0
 Returns the vtkImageData for the requested molecular orbital.
 
virtual vtkImageDataGetElectronDensity ()=0
 Returns vtkImageData for the molecule's electron density.
 
vtkImageDataGetHOMO ()
 Returns vtkImageData for the Highest Occupied Molecular Orbital.
 
vtkImageDataGetLUMO ()
 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.
 
vtkDataObjectNewInstance () 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 void ShallowCopy (vtkDataObject *src)
 The goal of the method is to copy the data up to the array pointers only.
 
virtual void DeepCopy (vtkDataObject *src)
 The goal of the method is to copy the complete data from src into this object.
 
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 vtkDataSetAttributesGetAttributes (int type)
 Returns the attributes of the data object of the specified attribute type.
 
virtual vtkUnsignedCharArrayGetGhostArray (int type)
 Returns the ghost arrays of the data object of the specified attribute type.
 
virtual bool SupportsGhostArray (int type)
 Returns if this type of data object support ghost array for specified type.
 
virtual vtkFieldDataGetAttributesAsFieldData (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 vtkInformationGetInformation ()
 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 vtkTypeBool 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 vtkFieldDataGetFieldData ()
 Assign or retrieve a general field data to this data object.
 
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)
 
vtkTypeBool InvokeEvent (unsigned long event)
 
vtkTypeBool InvokeEvent (const char *event)
 
std::string GetObjectDescription () const override
 The object description printed in messages and PrintSelf output.
 
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.
 
vtkCommandGetCommand (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.
 
vtkTypeBool InvokeEvent (unsigned long event, void *callData)
 This method invokes an event and return whether the event was aborted or not.
 
vtkTypeBool InvokeEvent (const char *event, void *callData)
 This method invokes an event and return whether the event was aborted or not.
 
virtual void SetObjectName (const std::string &objectName)
 Set/get the name of this object for reporting purposes.
 
virtual std::string GetObjectName () const
 Set/get the name of this object for reporting purposes.
 
- Public Member Functions inherited from vtkObjectBase
const char * GetClassName () const
 Return the class name as a string.
 
virtual std::string GetObjectDescription () const
 The object description printed in messages and PrintSelf output.
 
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.
 
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.
 
virtual bool UsesGarbageCollector () const
 Indicate whether the class uses vtkGarbageCollector or not.
 

Static Public Member Functions

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 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)
 
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.
 
static void RemoveNamedFieldInformation (vtkInformation *info, int fieldAssociation, const char *name)
 Remove the info associated with an array.
 
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).
 
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 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.
 
static vtkDataObjectGetData (vtkInformationVector *v, int i=0)
 Retrieve an instance of this class from an information object.
 
static void SetGlobalReleaseDataFlag (vtkTypeBool val)
 Turn on/off flag to control whether every object releases its data after being used by a filter.
 
static vtkTypeBool 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 vtkObjectNew ()
 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 (vtkTypeBool 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 vtkTypeBool 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 vtkObjectBaseNew ()
 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 vtkObjectBaseNewInstanceInternal () const
 
 vtkAbstractElectronicData ()
 
 ~vtkAbstractElectronicData () override
 
- Protected Member Functions inherited from vtkDataObject
virtual vtkObjectBaseNewInstanceInternal () 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 *)
 
virtual void ObjectFinalize ()
 
 vtkObjectBase (const vtkObjectBase &)
 
void operator= (const vtkObjectBase &)
 

Protected Attributes

double Padding
 
- Protected Attributes inherited from vtkDataObject
vtkFieldDataFieldData
 
vtkTypeBool DataReleased
 
vtkTimeStamp UpdateTime
 
vtkInformationInformation
 
- Protected Attributes inherited from vtkObject
bool Debug
 
vtkTimeStamp MTime
 
vtkSubjectHelper * SubjectHelper
 
std::string ObjectName
 
- 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.

Tests:
vtkAbstractElectronicData (Tests)

Definition at line 22 of file vtkAbstractElectronicData.h.

Member Typedef Documentation

◆ Superclass

Definition at line 25 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 vtkObjectBase.

Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.

◆ GetDataObjectType()

int vtkAbstractElectronicData::GetDataObjectType ( )
inlineoverridevirtual

Returns VTK_ABSTRACT_ELECTRONIC_DATA.

Reimplemented from vtkDataObject.

Reimplemented in vtkOpenQubeElectronicData.

Definition at line 31 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 57 of file vtkAbstractElectronicData.h.

◆ GetLUMO()

vtkImageData * vtkAbstractElectronicData::GetLUMO ( )
inline

Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.

Definition at line 62 of file vtkAbstractElectronicData.h.

◆ GetHOMOOrbitalNumber()

vtkIdType vtkAbstractElectronicData::GetHOMOOrbitalNumber ( )
inline

Definition at line 66 of file vtkAbstractElectronicData.h.

◆ GetLUMOOrbitalNumber()

vtkIdType vtkAbstractElectronicData::GetLUMOOrbitalNumber ( )
inline

Definition at line 73 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 82 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 88 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 107 of file vtkAbstractElectronicData.h.


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