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 int | IsA (const char *type) |
| Return 1 if this class is the same type of (or a subclass of) the named class. More... | |
| vtkAbstractElectronicData * | NewInstance () const |
| void | PrintSelf (ostream &os, vtkIndent indent) override |
| Methods invoked by print to print information about the object including superclasses. More... | |
| virtual vtkIdType | GetNumberOfMOs ()=0 |
| Returns the number of molecular orbitals available. More... | |
| virtual vtkIdType | GetNumberOfElectrons ()=0 |
| Returns the number of electrons in the molecule. More... | |
| virtual vtkImageData * | GetMO (vtkIdType orbitalNumber)=0 |
| Returns the vtkImageData for the requested molecular orbital. More... | |
| virtual vtkImageData * | GetElectronDensity ()=0 |
| Returns vtkImageData for the molecule's electron density. More... | |
| vtkImageData * | GetHOMO () |
| Returns vtkImageData for the Highest Occupied Molecular Orbital. More... | |
| vtkImageData * | GetLUMO () |
| 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... | |
| void | DeepCopy (vtkDataObject *obj) override |
| Deep copies the data object into this. More... | |
| virtual double | GetPadding () |
| Get the padding between the molecule and the cube boundaries. More... | |
| Public Member Functions inherited from vtkDataObject | |
| vtkDataObject * | NewInstance () const |
| void | PrintSelf (ostream &os, vtkIndent indent) override |
| Methods invoked by print to print information about the object including superclasses. More... | |
| 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 | 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 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 vtkDataSetAttributes * | GetAttributes (int type) |
| Returns the attributes of the data object of the specified attribute type. More... | |
| virtual vtkFieldData * | GetAttributesAsFieldData (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... | |
| virtual vtkInformation * | GetInformation () |
| Set/Get the information object associated with this data object. More... | |
| virtual void | SetInformation (vtkInformation *) |
| Set/Get the information object associated with this data object. More... | |
| virtual int | GetDataReleased () |
| Get the flag indicating the data has been released. More... | |
| virtual void | SetFieldData (vtkFieldData *) |
| Assign or retrieve a general field data to this data object. More... | |
| virtual vtkFieldData * | GetFieldData () |
| Assign or retrieve a general field data to this data object. More... | |
| virtual void | ShallowCopy (vtkDataObject *src) |
| Shallow and Deep copy. More... | |
| void | GlobalReleaseDataFlagOn () |
| Turn on/off flag to control whether every object releases its data after being used by a filter. More... | |
| void | GlobalReleaseDataFlagOff () |
| Turn on/off flag to control whether every object releases its data after being used by a filter. 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... | |
| 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) |
| 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. More... | |
| unsigned long | AddObserver (const char *event, vtkCommand *, float priority=0.0f) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| vtkCommand * | GetCommand (unsigned long tag) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| void | RemoveObserver (vtkCommand *) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| void | RemoveObservers (unsigned long event, vtkCommand *) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| void | RemoveObservers (const char *event, vtkCommand *) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| int | HasObserver (unsigned long event, vtkCommand *) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| int | HasObserver (const char *event, vtkCommand *) |
| Allow people to add/remove/invoke observers (callbacks) to any VTK object. More... | |
| 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) |
| 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, 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) |
| This method invokes an event and return whether the event was aborted or not. More... | |
| Public Member Functions inherited from vtkObjectBase | |
| const char * | GetClassName () const |
| Return the class name as a string. 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 | 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... | |
| virtual void | PrintHeader (ostream &os, vtkIndent indent) |
| Methods invoked by print to print information about the object including superclasses. More... | |
| virtual void | PrintTrailer (ostream &os, vtkIndent indent) |
| Methods invoked by print to print information about the object including superclasses. More... | |
Static Public Member Functions | |
| 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 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) More... | |
| 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. More... | |
| static void | RemoveNamedFieldInformation (vtkInformation *info, int fieldAssociation, const char *name) |
| Remove the info associated with an array. More... | |
| 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). 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 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 vtkDataObject * | GetData (vtkInformation *info) |
| Retrieve an instance of this class from an information object. More... | |
| static vtkDataObject * | GetData (vtkInformationVector *v, int i=0) |
| Retrieve an instance of this class from an information object. More... | |
| 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 () |
| Turn on/off flag to control whether every object releases its data after being used by a filter. More... | |
| 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. 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 () |
| This is a global flag that controls whether any debug, warning or error messages are displayed. More... | |
| static void | GlobalWarningDisplayOff () |
| This is a global flag that controls whether any debug, warning or error messages are displayed. More... | |
| static int | GetGlobalWarningDisplay () |
| This is a global flag that controls whether any debug, warning or error messages are displayed. More... | |
| 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 vtkObjectBase * | New () |
| Create an object with Debug turned off, modified time initialized to zero, and reference counting on. More... | |
Protected Member Functions | |
| virtual vtkObjectBase * | NewInstanceInternal () const |
| 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=NULL) |
| These methods allow a command to exclusively grab all events. More... | |
| void | InternalReleaseFocus () |
| These methods allow a command to exclusively grab all events. More... | |
| 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 | |
| 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 chemical electronic data.
Definition at line 33 of file vtkAbstractElectronicData.h.
Member Typedef Documentation
◆ Superclass
Definition at line 36 of file vtkAbstractElectronicData.h.
Constructor & Destructor Documentation
◆ vtkAbstractElectronicData()
|
protected |
◆ ~vtkAbstractElectronicData()
|
overrideprotected |
Member Function Documentation
◆ IsTypeOf()
|
static |
◆ IsA()
|
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 |
◆ NewInstanceInternal()
|
protectedvirtual |
Reimplemented from vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
◆ NewInstance()
| vtkAbstractElectronicData* vtkAbstractElectronicData::NewInstance | ( | ) | const |
◆ PrintSelf()
|
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.
◆ GetNumberOfMOs()
|
pure virtual |
Returns the number of molecular orbitals available.
Implemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
◆ GetNumberOfElectrons()
|
pure virtual |
Returns the number of electrons in the molecule.
Implemented in vtkProgrammableElectronicData, and vtkOpenQubeElectronicData.
◆ GetMO()
|
pure virtual |
Returns the vtkImageData for the requested molecular orbital.
Implemented in vtkProgrammableElectronicData, and vtkOpenQubeElectronicData.
◆ 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 vtkProgrammableElectronicData, and vtkOpenQubeElectronicData.
◆ GetHOMO()
|
inline |
Returns vtkImageData for the Highest Occupied Molecular Orbital.
Definition at line 63 of file vtkAbstractElectronicData.h.
◆ GetLUMO()
|
inline |
Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
Definition at line 68 of file vtkAbstractElectronicData.h.
◆ GetHOMOOrbitalNumber()
|
inline |
Definition at line 72 of file vtkAbstractElectronicData.h.
◆ GetLUMOOrbitalNumber()
|
inline |
Definition at line 79 of file vtkAbstractElectronicData.h.
◆ IsHOMO()
|
inline |
Returns true if the given orbital number is the Highest Occupied Molecular Orbital, false otherwise.
Definition at line 88 of file vtkAbstractElectronicData.h.
◆ IsLUMO()
|
inline |
Returns true if the given orbital number is the Lowest Unoccupied Molecular Orbital, false otherwise.
Definition at line 97 of file vtkAbstractElectronicData.h.
◆ DeepCopy()
|
overridevirtual |
Deep copies the data object into this.
Reimplemented from vtkDataObject.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
◆ GetPadding()
|
virtual |
Get the padding between the molecule and the cube boundaries.
This is used to determine the dataset's bounds.
Reimplemented in vtkOpenQubeElectronicData, and vtkProgrammableElectronicData.
Member Data Documentation
◆ Padding
|
protected |
Definition at line 119 of file vtkAbstractElectronicData.h.
The documentation for this class was generated from the following file:
- dox/Common/DataModel/vtkAbstractElectronicData.h
