VTK  9.4.20241221
Public Types | Public Member Functions | Static Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
vtkOpenQubeMoleculeSource Class Reference

Read a OpenQube readable file and output a vtkMolecule object. More...

#include <vtkOpenQubeMoleculeSource.h>

Inheritance diagram for vtkOpenQubeMoleculeSource:
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Collaboration diagram for vtkOpenQubeMoleculeSource:
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Public Types

typedef vtkDataReader Superclass
 
- Public Types inherited from vtkDataReader
enum  FieldType { POINT_DATA , CELL_DATA , FIELD_DATA }
 
typedef vtkSimpleReader Superclass
 
- Public Types inherited from vtkSimpleReader
typedef vtkReaderAlgorithm Superclass
 
- Public Types inherited from vtkReaderAlgorithm
typedef vtkAlgorithm Superclass
 
- Public Types inherited from vtkAlgorithm
enum  DesiredOutputPrecision { SINGLE_PRECISION , DOUBLE_PRECISION , DEFAULT_PRECISION }
 Values used for setting the desired output precision for various algorithms. 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.
 
vtkOpenQubeMoleculeSourceNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent)
 Methods invoked by print to print information about the object including superclasses.
 
vtkMoleculeGetOutput ()
 Get/Set the output (vtkMolecule) that the reader will fill.
 
void SetOutput (vtkMolecule *)
 Get/Set the output (vtkMolecule) that the reader will fill.
 
 vtkSetFilePathMacro (FileName)
 Get/Set the name of the OpenQube readable file.
 
 vtkGetFilePathMacro (FileName)
 Get/Set the name of the OpenQube readable file.
 
virtual void SetBasisSet (OpenQube::BasisSet *b)
 Get/Set the OpenQube BasisSet object to read from.
 
virtual OpenQube::BasisSet * GetBasisSet ()
 Get/Set the OpenQube BasisSet object to read from.
 
virtual void SetCleanUpBasisSet (bool)
 Get/Set whether or not to take ownership of the BasisSet object.
 
virtual bool GetCleanUpBasisSet ()
 Get/Set whether or not to take ownership of the BasisSet object.
 
virtual void CleanUpBasisSetOn ()
 Get/Set whether or not to take ownership of the BasisSet object.
 
virtual void CleanUpBasisSetOff ()
 Get/Set whether or not to take ownership of the BasisSet object.
 
- Public Member Functions inherited from vtkDataReader
virtual vtkTypeBool IsA (const char *type)
 Return 1 if this class is the same type of (or a subclass of) the named class.
 
vtkDataReaderNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent) override
 Methods invoked by print to print information about the object including superclasses.
 
int GetNumberOfScalarsInFile ()
 How many attributes of various types are in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
int GetNumberOfVectorsInFile ()
 
int GetNumberOfTensorsInFile ()
 
int GetNumberOfNormalsInFile ()
 
int GetNumberOfTCoordsInFile ()
 
int GetNumberOfFieldDataInFile ()
 
int OpenVTKFile (VTK_FILEPATH const char *fname=nullptr)
 Open a vtk data file.
 
int ReadHeader (VTK_FILEPATH const char *fname=nullptr)
 Read the header of a vtk data file.
 
int ReadCellData (vtkDataSet *ds, vtkIdType numCells)
 Read the cell data of a vtk data file.
 
int ReadPointData (vtkDataSet *ds, vtkIdType numPts)
 Read the point data of a vtk data file.
 
int ReadPointCoordinates (vtkPointSet *ps, vtkIdType numPts)
 Read point coordinates.
 
int ReadPointCoordinates (vtkGraph *g, vtkIdType numPts)
 Read point coordinates.
 
int ReadVertexData (vtkGraph *g, vtkIdType numVertices)
 Read the vertex data of a vtk data file.
 
int ReadEdgeData (vtkGraph *g, vtkIdType numEdges)
 Read the edge data of a vtk data file.
 
int ReadRowData (vtkTable *t, vtkIdType numEdges)
 Read the row data of a vtk data file.
 
int ReadCells (vtkSmartPointer< vtkCellArray > &cellArray)
 Read cells in a vtkCellArray, and update the smartpointer reference passed in.
 
int ReadCellsLegacy (vtkIdType size, int *data)
 Read a bunch of "cells".
 
int ReadCellsLegacy (vtkIdType size, int *data, int skip1, int read2, int skip3)
 Read a piece of the cells (for streaming compliance)
 
int ReadCoordinates (vtkRectilinearGrid *rg, int axes, int numCoords)
 Read the coordinates for a rectilinear grid.
 
size_t Peek (char *str, size_t n)
 Read n character from the stream into str, then reset the stream position.
 
void CloseVTKFile ()
 Close the vtk file.
 
int ReadLine (char result[256])
 Internal function to read in a line up to 256 characters.
 
int ReadString (char(&result)[256])
 Internal function to read in a string up to 256 characters.
 
char * LowerCase (char *str, size_t len=256)
 Helper method for reading in data.
 
istream * GetIStream ()
 Return the istream being used to read in the data.
 
void SetFileName (VTK_FILEPATH const char *fname)
 Specify file name of vtk data file to read.
 
VTK_FILEPATH const char * GetFileName () const
 Specify file name of vtk data file to read.
 
VTK_FILEPATH const char * GetFileName (int i) const
 Specify file name of vtk data file to read.
 
virtual int GetFileVersion ()
 Return the version of the file read; for example, VTK legacy readers will return the version of the VTK legacy file.
 
virtual int GetFileMajorVersion ()
 Return the version of the file read; for example, VTK legacy readers will return the version of the VTK legacy file.
 
virtual int GetFileMinorVersion ()
 Return the version of the file read; for example, VTK legacy readers will return the version of the VTK legacy file.
 
int IsFileValid (const char *dstype)
 Is the file a valid vtk file of the passed dataset type ? The dataset type is passed as a lower case string.
 
int IsFileStructuredPoints ()
 Is the file a valid vtk file of the passed dataset type ? The dataset type is passed as a lower case string.
 
int IsFilePolyData ()
 Is the file a valid vtk file of the passed dataset type ? The dataset type is passed as a lower case string.
 
int IsFileStructuredGrid ()
 Is the file a valid vtk file of the passed dataset type ? The dataset type is passed as a lower case string.
 
int IsFileUnstructuredGrid ()
 Is the file a valid vtk file of the passed dataset type ? The dataset type is passed as a lower case string.
 
int IsFileRectilinearGrid ()
 Is the file a valid vtk file of the passed dataset type ? The dataset type is passed as a lower case string.
 
void SetInputString (const char *in)
 Specify the InputString for use when reading from a character array.
 
virtual char * GetInputString ()
 Specify the InputString for use when reading from a character array.
 
void SetInputString (const char *in, int len)
 Specify the InputString for use when reading from a character array.
 
virtual int GetInputStringLength ()
 Specify the InputString for use when reading from a character array.
 
void SetBinaryInputString (const char *, int len)
 Specify the InputString for use when reading from a character array.
 
void SetInputString (const vtkStdString &input)
 Specify the InputString for use when reading from a character array.
 
virtual void SetInputArray (vtkCharArray *)
 Specify the vtkCharArray to be used when reading from a string.
 
virtual vtkCharArrayGetInputArray ()
 Specify the vtkCharArray to be used when reading from a string.
 
virtual char * GetHeader ()
 Get the header from the vtk data file.
 
virtual void SetReadFromInputString (vtkTypeBool)
 Enable reading from an InputString or InputArray instead of the default, a file.
 
virtual vtkTypeBool GetReadFromInputString ()
 Enable reading from an InputString or InputArray instead of the default, a file.
 
virtual void ReadFromInputStringOn ()
 Enable reading from an InputString or InputArray instead of the default, a file.
 
virtual void ReadFromInputStringOff ()
 Enable reading from an InputString or InputArray instead of the default, a file.
 
virtual int GetFileType ()
 Get the type of file (ASCII or BINARY).
 
const char * GetScalarsNameInFile (int i)
 What is the name of the ith attribute of a certain type in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
const char * GetVectorsNameInFile (int i)
 What is the name of the ith attribute of a certain type in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
const char * GetTensorsNameInFile (int i)
 What is the name of the ith attribute of a certain type in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
const char * GetNormalsNameInFile (int i)
 What is the name of the ith attribute of a certain type in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
const char * GetTCoordsNameInFile (int i)
 What is the name of the ith attribute of a certain type in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
const char * GetFieldDataNameInFile (int i)
 What is the name of the ith attribute of a certain type in this file? This requires reading the file, so the filename must be set prior to invoking this operation.
 
virtual void SetScalarsName (const char *)
 Set the name of the scalar data to extract.
 
virtual char * GetScalarsName ()
 Set the name of the scalar data to extract.
 
virtual void SetVectorsName (const char *)
 Set the name of the vector data to extract.
 
virtual char * GetVectorsName ()
 Set the name of the vector data to extract.
 
virtual void SetTensorsName (const char *)
 Set the name of the tensor data to extract.
 
virtual char * GetTensorsName ()
 Set the name of the tensor data to extract.
 
virtual void SetNormalsName (const char *)
 Set the name of the normal data to extract.
 
virtual char * GetNormalsName ()
 Set the name of the normal data to extract.
 
virtual void SetTCoordsName (const char *)
 Set the name of the texture coordinate data to extract.
 
virtual char * GetTCoordsName ()
 Set the name of the texture coordinate data to extract.
 
virtual void SetLookupTableName (const char *)
 Set the name of the lookup table data to extract.
 
virtual char * GetLookupTableName ()
 Set the name of the lookup table data to extract.
 
virtual void SetFieldDataName (const char *)
 Set the name of the field data to extract.
 
virtual char * GetFieldDataName ()
 Set the name of the field data to extract.
 
virtual void SetReadAllScalars (vtkTypeBool)
 Enable reading all scalars.
 
virtual vtkTypeBool GetReadAllScalars ()
 Enable reading all scalars.
 
virtual void ReadAllScalarsOn ()
 Enable reading all scalars.
 
virtual void ReadAllScalarsOff ()
 Enable reading all scalars.
 
virtual void SetReadAllVectors (vtkTypeBool)
 Enable reading all vectors.
 
virtual vtkTypeBool GetReadAllVectors ()
 Enable reading all vectors.
 
virtual void ReadAllVectorsOn ()
 Enable reading all vectors.
 
virtual void ReadAllVectorsOff ()
 Enable reading all vectors.
 
virtual void SetReadAllNormals (vtkTypeBool)
 Enable reading all normals.
 
virtual vtkTypeBool GetReadAllNormals ()
 Enable reading all normals.
 
virtual void ReadAllNormalsOn ()
 Enable reading all normals.
 
virtual void ReadAllNormalsOff ()
 Enable reading all normals.
 
virtual void SetReadAllTensors (vtkTypeBool)
 Enable reading all tensors.
 
virtual vtkTypeBool GetReadAllTensors ()
 Enable reading all tensors.
 
virtual void ReadAllTensorsOn ()
 Enable reading all tensors.
 
virtual void ReadAllTensorsOff ()
 Enable reading all tensors.
 
virtual void SetReadAllColorScalars (vtkTypeBool)
 Enable reading all color scalars.
 
virtual vtkTypeBool GetReadAllColorScalars ()
 Enable reading all color scalars.
 
virtual void ReadAllColorScalarsOn ()
 Enable reading all color scalars.
 
virtual void ReadAllColorScalarsOff ()
 Enable reading all color scalars.
 
virtual void SetReadAllTCoords (vtkTypeBool)
 Enable reading all tcoords.
 
virtual vtkTypeBool GetReadAllTCoords ()
 Enable reading all tcoords.
 
virtual void ReadAllTCoordsOn ()
 Enable reading all tcoords.
 
virtual void ReadAllTCoordsOff ()
 Enable reading all tcoords.
 
virtual void SetReadAllFields (vtkTypeBool)
 Enable reading all fields.
 
virtual vtkTypeBool GetReadAllFields ()
 Enable reading all fields.
 
virtual void ReadAllFieldsOn ()
 Enable reading all fields.
 
virtual void ReadAllFieldsOff ()
 Enable reading all fields.
 
vtkAbstractArrayReadArray (const char *dataType, vtkIdType numTuples, vtkIdType numComp)
 Helper functions for reading data.
 
vtkFieldDataReadFieldData (FieldType fieldType=FIELD_DATA)
 Helper functions for reading data.
 
int Read (char *)
 Internal function to read in a value.
 
int Read (unsigned char *)
 Internal function to read in a value.
 
int Read (short *)
 Internal function to read in a value.
 
int Read (unsigned short *)
 Internal function to read in a value.
 
int Read (int *)
 Internal function to read in a value.
 
int Read (unsigned int *)
 Internal function to read in a value.
 
int Read (long *)
 Internal function to read in a value.
 
int Read (unsigned long *)
 Internal function to read in a value.
 
int Read (long long *result)
 Internal function to read in a value.
 
int Read (unsigned long long *result)
 Internal function to read in a value.
 
int Read (float *)
 Internal function to read in a value.
 
int Read (double *)
 Internal function to read in a value.
 
int ReadTimeDependentMetaData (int timestep, vtkInformation *metadata) override
 Overridden to handle reading from a string.
 
int ReadMesh (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output) override
 Overridden to handle reading from a string.
 
int ReadPoints (int, int, int, int, vtkDataObject *) override
 Overridden to handle reading from a string.
 
int ReadArrays (int, int, int, int, vtkDataObject *) override
 Overridden to handle reading from a string.
 
int ReadMeshSimple (VTK_FILEPATH const std::string &, vtkDataObject *) override
 Overridden with default implementation of doing nothing so that subclasses only override what is needed (usually only ReadMesh).
 
int ReadPointsSimple (VTK_FILEPATH const std::string &, vtkDataObject *) override
 Overridden with default implementation of doing nothing so that subclasses only override what is needed (usually only ReadMesh).
 
int ReadArraysSimple (VTK_FILEPATH const std::string &, vtkDataObject *) override
 Overridden with default implementation of doing nothing so that subclasses only override what is needed (usually only ReadMesh).
 
- Public Member Functions inherited from vtkSimpleReader
virtual vtkTypeBool IsA (const char *type)
 Return 1 if this class is the same type of (or a subclass of) the named class.
 
vtkSimpleReaderNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent) override
 Methods invoked by print to print information about the object including superclasses.
 
void AddFileName (VTK_FILEPATH const char *fname)
 Add a filename to be read.
 
void ClearFileNames ()
 Removes all filenames stored by the reader.
 
int GetNumberOfFileNames () const
 Returns the number of filenames stored by the reader.
 
VTK_FILEPATH const char * GetFileName (int i) const
 Returns a particular filename stored by the reader.
 
VTK_FILEPATH const char * GetCurrentFileName () const
 Returns the filename that was last loaded by the reader.
 
virtual double GetTimeValue (VTK_FILEPATH const std::string &fname)
 A subclass can override this method to provide an actual time value for a given file (this method is called for each filename stored by the reader).
 
virtual int ReadMetaDataSimple (VTK_FILEPATH const std::string &, vtkInformation *)
 A subclass can override this method to provide meta data specific to a particular file.
 
virtual int ReadMeshSimple (VTK_FILEPATH const std::string &fname, vtkDataObject *output)=0
 A method that needs to be override by the subclass to provide the mesh (topology).
 
virtual int ReadPointsSimple (VTK_FILEPATH const std::string &fname, vtkDataObject *output)=0
 A method that needs to be override by the subclass to provide the point coordinates.
 
virtual int ReadArraysSimple (VTK_FILEPATH const std::string &fname, vtkDataObject *output)=0
 A method that needs to be override by the subclass to provide data arrays.
 
int ReadTimeDependentMetaData (int timestep, vtkInformation *metadata) override
 This is the superclass API overridden by this class to provide time support internally.
 
int ReadMetaData (vtkInformation *metadata) override
 This is the superclass API overridden by this class to provide time support internally.
 
int ReadMesh (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output) override
 This is the superclass API overridden by this class to provide time support internally.
 
int ReadPoints (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output) override
 This is the superclass API overridden by this class to provide time support internally.
 
int ReadArrays (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output) override
 This is the superclass API overridden by this class to provide time support internally.
 
- Public Member Functions inherited from vtkReaderAlgorithm
virtual vtkTypeBool IsA (const char *type)
 Return 1 if this class is the same type of (or a subclass of) the named class.
 
vtkReaderAlgorithmNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent) override
 Methods invoked by print to print information about the object including superclasses.
 
vtkTypeBool ProcessRequest (vtkInformation *request, vtkInformationVector **inInfo, vtkInformationVector *outInfo) override
 Overridden to call appropriate handle pipeline request from executive.
 
virtual vtkDataObjectCreateOutput (vtkDataObject *currentOutput)
 This can be overridden by a subclass to create an output that is determined by the file being read.
 
virtual int ReadMetaData (vtkInformation *metadata)=0
 Provide meta-data for the pipeline.
 
virtual int ReadTimeDependentMetaData (int, vtkInformation *)
 Provide meta-data for the pipeline.
 
virtual int ReadMesh (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output)=0
 Read the mesh (connectivity) for a given set of data partitioning, number of ghost levels and time step (index).
 
virtual int ReadPoints (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output)=0
 Read the points.
 
virtual int ReadArrays (int piece, int npieces, int nghosts, int timestep, vtkDataObject *output)=0
 Read all the arrays (point, cell, field etc.).
 
- Public Member Functions inherited from vtkAlgorithm
virtual vtkTypeBool IsA (const char *type)
 Return 1 if this class is the same type of (or a subclass of) the named class.
 
vtkAlgorithmNewInstance () const
 
void PrintSelf (ostream &os, vtkIndent indent) override
 Methods invoked by print to print information about the object including superclasses.
 
vtkTypeBool HasExecutive ()
 Check whether this algorithm has an assigned executive.
 
vtkExecutiveGetExecutive ()
 Get this algorithm's executive.
 
virtual void SetExecutive (vtkExecutive *executive)
 Set this algorithm's executive.
 
virtual vtkTypeBool ProcessRequest (vtkInformation *request, vtkInformationVector **inInfo, vtkInformationVector *outInfo)
 Upstream/Downstream requests form the generalized interface through which executives invoke a algorithm's functionality.
 
vtkTypeBool ProcessRequest (vtkInformation *request, vtkCollection *inInfo, vtkInformationVector *outInfo)
 Version of ProcessRequest() that is wrapped.
 
virtual int ComputePipelineMTime (vtkInformation *request, vtkInformationVector **inInfoVec, vtkInformationVector *outInfoVec, int requestFromOutputPort, vtkMTimeType *mtime)
 A special version of ProcessRequest meant specifically for the pipeline modified time request.
 
virtual int ModifyRequest (vtkInformation *request, int when)
 This method gives the algorithm a chance to modify the contents of a request before or after (specified in the when argument) it is forwarded.
 
vtkInformationGetInputPortInformation (int port)
 Get the information object associated with an input port.
 
vtkInformationGetOutputPortInformation (int port)
 Get the information object associated with an output port.
 
int GetNumberOfInputPorts ()
 Get the number of input ports used by the algorithm.
 
int GetNumberOfOutputPorts ()
 Get the number of output ports provided by the algorithm.
 
void SetAbortExecuteAndUpdateTime ()
 Set AbortExecute Flag and update LastAbortTime.
 
void UpdateProgress (double amount)
 Update the progress of the process object.
 
bool CheckAbort ()
 Checks to see if this filter should abort.
 
vtkInformationGetInputArrayInformation (int idx)
 Get the info object for the specified input array to this algorithm.
 
void RemoveAllInputs ()
 Remove all the input data.
 
vtkDataObjectGetOutputDataObject (int port)
 Get the data object that will contain the algorithm output for the given port.
 
vtkDataObjectGetInputDataObject (int port, int connection)
 Get the data object that will contain the algorithm input for the given port and given connection.
 
virtual void RemoveInputConnection (int port, vtkAlgorithmOutput *input)
 Remove a connection from the given input port index.
 
virtual void RemoveInputConnection (int port, int idx)
 Remove a connection given by index idx.
 
virtual void RemoveAllInputConnections (int port)
 Removes all input connections.
 
virtual void SetInputDataObject (int port, vtkDataObject *data)
 Sets the data-object as an input on the given port index.
 
virtual void SetInputDataObject (vtkDataObject *data)
 
virtual void AddInputDataObject (int port, vtkDataObject *data)
 Add the data-object as an input to this given port.
 
virtual void AddInputDataObject (vtkDataObject *data)
 
vtkAlgorithmOutputGetOutputPort (int index)
 Get a proxy object corresponding to the given output port of this algorithm.
 
vtkAlgorithmOutputGetOutputPort ()
 
int GetNumberOfInputConnections (int port)
 Get the number of inputs currently connected to a port.
 
int GetTotalNumberOfInputConnections ()
 Get the total number of inputs for this algorithm.
 
vtkAlgorithmOutputGetInputConnection (int port, int index)
 Get the algorithm output port connected to an input port.
 
vtkAlgorithmGetInputAlgorithm (int port, int index, int &algPort)
 Returns the algorithm and the output port index of that algorithm connected to a port-index pair.
 
vtkAlgorithmGetInputAlgorithm (int port, int index)
 Returns the algorithm connected to a port-index pair.
 
vtkAlgorithmGetInputAlgorithm ()
 Equivalent to GetInputAlgorithm(0, 0).
 
vtkExecutiveGetInputExecutive (int port, int index)
 Returns the executive associated with a particular input connection.
 
vtkExecutiveGetInputExecutive ()
 Equivalent to GetInputExecutive(0, 0)
 
vtkInformationGetInputInformation (int port, int index)
 Return the information object that is associated with a particular input connection.
 
vtkInformationGetInputInformation ()
 Equivalent to GetInputInformation(0, 0)
 
vtkInformationGetOutputInformation (int port)
 Return the information object that is associated with a particular output port.
 
virtual vtkTypeBool Update (int port, vtkInformationVector *requests)
 This method enables the passing of data requests to the algorithm to be used during execution (in addition to bringing a particular port up-to-date).
 
virtual vtkTypeBool Update (vtkInformation *requests)
 Convenience method to update an algorithm after passing requests to its first output port.
 
virtual int UpdatePiece (int piece, int numPieces, int ghostLevels, const int extents[6]=nullptr)
 Convenience method to update an algorithm after passing requests to its first output port.
 
virtual VTK_UNBLOCKTHREADS int UpdateExtent (const int extents[6])
 Convenience method to update an algorithm after passing requests to its first output port.
 
virtual VTK_UNBLOCKTHREADS int UpdateTimeStep (double time, int piece=-1, int numPieces=1, int ghostLevels=0, const int extents[6]=nullptr)
 Convenience method to update an algorithm after passing requests to its first output port.
 
virtual VTK_UNBLOCKTHREADS void UpdateInformation ()
 Bring the algorithm's information up-to-date.
 
virtual void UpdateDataObject ()
 Create output object(s).
 
virtual void PropagateUpdateExtent ()
 Propagate meta-data upstream.
 
virtual VTK_UNBLOCKTHREADS void UpdateWholeExtent ()
 Bring this algorithm's outputs up-to-date.
 
void ConvertTotalInputToPortConnection (int ind, int &port, int &conn)
 Convenience routine to convert from a linear ordering of input connections to a port/connection pair.
 
void RemoveNoPriorTemporalAccessInformationKey ()
 Removes any information key vtkStreamingDemandDrivenPipeline::NO_PRIOR_TEMPORAL_ACCESS() to all output ports of this vtkAlgorithm.
 
virtual vtkInformationGetInformation ()
 Set/Get the information object associated with this algorithm.
 
virtual void SetInformation (vtkInformation *)
 Set/Get the information object associated with this algorithm.
 
bool UsesGarbageCollector () const override
 Participate in garbage collection.
 
virtual void SetAbortExecute (vtkTypeBool)
 Set/Get the AbortExecute flag for the process object.
 
virtual vtkTypeBool GetAbortExecute ()
 Set/Get the AbortExecute flag for the process object.
 
virtual void AbortExecuteOn ()
 Set/Get the AbortExecute flag for the process object.
 
virtual void AbortExecuteOff ()
 Set/Get the AbortExecute flag for the process object.
 
virtual double GetProgress ()
 Get the execution progress of a process object.
 
void SetContainerAlgorithm (vtkAlgorithm *containerAlg)
 Set/get a Container algorithm for this algorithm.
 
vtkAlgorithmGetContainerAlgorithm ()
 Set/get a Container algorithm for this algorithm.
 
virtual void SetAbortOutput (bool)
 Set/Get an internal variable used to communicate between the algorithm and executive.
 
virtual bool GetAbortOutput ()
 Set/Get an internal variable used to communicate between the algorithm and executive.
 
void SetProgressShiftScale (double shift, double scale)
 Specify the shift and scale values to use to apply to the progress amount when UpdateProgress is called.
 
virtual double GetProgressShift ()
 Specify the shift and scale values to use to apply to the progress amount when UpdateProgress is called.
 
virtual double GetProgressScale ()
 Specify the shift and scale values to use to apply to the progress amount when UpdateProgress is called.
 
void SetProgressText (const char *ptext)
 Set the current text message associated with the progress state.
 
virtual char * GetProgressText ()
 Set the current text message associated with the progress state.
 
virtual unsigned long GetErrorCode ()
 The error code contains a possible error that occurred while reading or writing the file.
 
void SetInputArrayToProcess (const char *name, int fieldAssociation)
 Set the input data arrays that this algorithm will process.
 
virtual void SetInputArrayToProcess (int idx, int port, int connection, int fieldAssociation, const char *name)
 Set the input data arrays that this algorithm will process.
 
virtual void SetInputArrayToProcess (int idx, int port, int connection, int fieldAssociation, int fieldAttributeType)
 Set the input data arrays that this algorithm will process.
 
virtual void SetInputArrayToProcess (int idx, vtkInformation *info)
 Set the input data arrays that this algorithm will process.
 
virtual void SetInputArrayToProcess (int idx, int port, int connection, const char *fieldAssociation, const char *attributeTypeorName)
 Set the input data arrays that this algorithm will process.
 
virtual void SetInputConnection (int port, vtkAlgorithmOutput *input)
 Set the connection for the given input port index.
 
virtual void SetInputConnection (vtkAlgorithmOutput *input)
 Set the connection for the given input port index.
 
virtual void AddInputConnection (int port, vtkAlgorithmOutput *input)
 Add a connection to the given input port index.
 
virtual void AddInputConnection (vtkAlgorithmOutput *input)
 Add a connection to the given input port index.
 
virtual VTK_UNBLOCKTHREADS void Update (int port)
 Bring this algorithm's outputs up-to-date.
 
virtual VTK_UNBLOCKTHREADS void Update ()
 Bring this algorithm's outputs up-to-date.
 
virtual void SetReleaseDataFlag (vtkTypeBool)
 Turn release data flag on or off for all output ports.
 
virtual vtkTypeBool GetReleaseDataFlag ()
 Turn release data flag on or off for all output ports.
 
void ReleaseDataFlagOn ()
 Turn release data flag on or off for all output ports.
 
void ReleaseDataFlagOff ()
 Turn release data flag on or off for all output ports.
 
int UpdateExtentIsEmpty (vtkInformation *pinfo, vtkDataObject *output)
 This detects when the UpdateExtent will generate no data This condition is satisfied when the UpdateExtent has zero volume (0,-1,...) or the UpdateNumberOfPieces is 0.
 
int UpdateExtentIsEmpty (vtkInformation *pinfo, int extentType)
 This detects when the UpdateExtent will generate no data This condition is satisfied when the UpdateExtent has zero volume (0,-1,...) or the UpdateNumberOfPieces is 0.
 
int * GetUpdateExtent ()
 These functions return the update extent for output ports that use 3D extents.
 
int * GetUpdateExtent (int port)
 These functions return the update extent for output ports that use 3D extents.
 
void GetUpdateExtent (int &x0, int &x1, int &y0, int &y1, int &z0, int &z1)
 These functions return the update extent for output ports that use 3D extents.
 
void GetUpdateExtent (int port, int &x0, int &x1, int &y0, int &y1, int &z0, int &z1)
 These functions return the update extent for output ports that use 3D extents.
 
void GetUpdateExtent (int extent[6])
 These functions return the update extent for output ports that use 3D extents.
 
void GetUpdateExtent (int port, int extent[6])
 These functions return the update extent for output ports that use 3D extents.
 
int GetUpdatePiece ()
 These functions return the update extent for output ports that use piece extents.
 
int GetUpdatePiece (int port)
 These functions return the update extent for output ports that use piece extents.
 
int GetUpdateNumberOfPieces ()
 These functions return the update extent for output ports that use piece extents.
 
int GetUpdateNumberOfPieces (int port)
 These functions return the update extent for output ports that use piece extents.
 
int GetUpdateGhostLevel ()
 These functions return the update extent for output ports that use piece extents.
 
int GetUpdateGhostLevel (int port)
 These functions return the update extent for output ports that use piece extents.
 
void SetProgressObserver (vtkProgressObserver *)
 If an ProgressObserver is set, the algorithm will report progress through it rather than directly.
 
virtual vtkProgressObserverGetProgressObserver ()
 If an ProgressObserver is set, the algorithm will report progress through it rather than directly.
 
void SetNoPriorTemporalAccessInformationKey (int key)
 Set to all output ports of this algorithm the information key vtkStreamingDemandDrivenPipeline::NO_PRIOR_TEMPORAL_ACCESS().
 
void SetNoPriorTemporalAccessInformationKey ()
 Set to all output ports of this algorithm the information key vtkStreamingDemandDrivenPipeline::NO_PRIOR_TEMPORAL_ACCESS().
 
- 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.
 

Static Public Member Functions

static vtkOpenQubeMoleculeSourceNew ()
 
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkOpenQubeMoleculeSourceSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkDataReader
static vtkDataReaderNew ()
 
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkDataReaderSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkSimpleReader
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkSimpleReaderSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkReaderAlgorithm
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkReaderAlgorithmSafeDownCast (vtkObjectBase *o)
 
- Static Public Member Functions inherited from vtkAlgorithm
static vtkAlgorithmNew ()
 
static vtkTypeBool IsTypeOf (const char *type)
 
static vtkAlgorithmSafeDownCast (vtkObjectBase *o)
 
static vtkInformationIntegerKeyINPUT_IS_OPTIONAL ()
 Keys used to specify input port requirements.
 
static vtkInformationIntegerKeyINPUT_IS_REPEATABLE ()
 
static vtkInformationInformationVectorKeyINPUT_REQUIRED_FIELDS ()
 
static vtkInformationStringVectorKeyINPUT_REQUIRED_DATA_TYPE ()
 
static vtkInformationInformationVectorKeyINPUT_ARRAYS_TO_PROCESS ()
 
static vtkInformationIntegerKeyINPUT_PORT ()
 
static vtkInformationIntegerKeyINPUT_CONNECTION ()
 
static vtkInformationIntegerKeyCAN_PRODUCE_SUB_EXTENT ()
 This key tells the executive that a particular output port is capable of producing an arbitrary subextent of the whole extent.
 
static vtkInformationIntegerKeyCAN_HANDLE_PIECE_REQUEST ()
 Key that tells the pipeline that a particular algorithm can or cannot handle piece request.
 
static vtkInformationIntegerKeyABORTED ()
 
static void SetDefaultExecutivePrototype (vtkExecutive *proto)
 If the DefaultExecutivePrototype is set, a copy of it is created in CreateDefaultExecutive() using NewInstance().
 
- 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
 
 vtkOpenQubeMoleculeSource ()
 
 ~vtkOpenQubeMoleculeSource ()
 
int RequestData (vtkInformation *, vtkInformationVector **, vtkInformationVector *)
 
int FillOutputPortInformation (int, vtkInformation *)
 Fill the output port information objects for this algorithm.
 
void CopyOQMoleculeToVtkMolecule (const OpenQube::Molecule *oqmol, vtkMolecule *mol)
 Copy the OpenQube::Molecule object oqmol into the provided vtkMolecule object mol.
 
- Protected Member Functions inherited from vtkDataReader
virtual vtkObjectBaseNewInstanceInternal () const
 
 vtkDataReader ()
 
 ~vtkDataReader () override
 
void SetScalarLut (const char *lut)
 
virtual char * GetScalarLut ()
 
int ReadScalarData (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadVectorData (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadNormalData (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadTensorData (vtkDataSetAttributes *a, vtkIdType num, vtkIdType numComp=9)
 
int ReadCoScalarData (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadLutData (vtkDataSetAttributes *a)
 
int ReadTCoordsData (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadGlobalIds (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadPedigreeIds (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadEdgeFlags (vtkDataSetAttributes *a, vtkIdType num)
 
int ReadInformation (vtkInformation *info, vtkIdType numKeys)
 Format is detailed at https://docs.vtk.org/en/latest/design_documents/IOLegacyInformationFormat.html.
 
int ReadDataSetData (vtkDataSet *ds)
 
void InitializeCharacteristics ()
 
int CharacterizeFile ()
 
void CheckFor (const char *name, char *line, int &num, char **&array, int &allocSize)
 
int DecodeString (char *resname, const char *name)
 Decode a string.
 
- Protected Member Functions inherited from vtkSimpleReader
virtual vtkObjectBaseNewInstanceInternal () const
 
 vtkSimpleReader ()
 
 ~vtkSimpleReader () override
 
- Protected Member Functions inherited from vtkReaderAlgorithm
virtual vtkObjectBaseNewInstanceInternal () const
 
 vtkReaderAlgorithm ()
 
 ~vtkReaderAlgorithm () override
 
- Protected Member Functions inherited from vtkAlgorithm
virtual vtkObjectBaseNewInstanceInternal () const
 
 vtkAlgorithm ()
 
 ~vtkAlgorithm () override
 
bool CheckUpstreamAbort ()
 Checks to see if an upstream filter has been aborted.
 
virtual int FillInputPortInformation (int port, vtkInformation *info)
 Fill the input port information objects for this algorithm.
 
virtual int FillOutputPortInformation (int port, vtkInformation *info)
 Fill the output port information objects for this algorithm.
 
virtual void SetNumberOfInputPorts (int n)
 Set the number of input ports used by the algorithm.
 
virtual void SetNumberOfOutputPorts (int n)
 Set the number of output ports provided by the algorithm.
 
int InputPortIndexInRange (int index, const char *action)
 
int OutputPortIndexInRange (int index, const char *action)
 
int GetInputArrayAssociation (int idx, vtkInformationVector **inputVector)
 Get the association of the actual data array for the input array specified by idx, this is only reasonable during the REQUEST_DATA pass.
 
vtkInformationGetInputArrayFieldInformation (int idx, vtkInformationVector **inputVector)
 This method takes in an index (as specified in SetInputArrayToProcess) and a pipeline information vector.
 
virtual vtkExecutiveCreateDefaultExecutive ()
 Create a default executive.
 
void ReportReferences (vtkGarbageCollector *) override
 
virtual void SetNthInputConnection (int port, int index, vtkAlgorithmOutput *input)
 Replace the Nth connection on the given input port.
 
virtual void SetNumberOfInputConnections (int port, int n)
 Set the number of input connections on the given input port.
 
void SetInputDataInternal (int port, vtkDataObject *input)
 These methods are used by subclasses to implement methods to set data objects directly as input.
 
void AddInputDataInternal (int port, vtkDataObject *input)
 
int GetInputArrayAssociation (int idx, int connection, vtkInformationVector **inputVector)
 Filters that have multiple connections on one port can use this signature.
 
int GetInputArrayAssociation (int idx, vtkDataObject *input)
 Filters that have multiple connections on one port can use this signature.
 
vtkDataArrayGetInputArrayToProcess (int idx, vtkInformationVector **inputVector)
 Get the actual data array for the input array specified by idx, this is only reasonable during the REQUEST_DATA pass.
 
vtkDataArrayGetInputArrayToProcess (int idx, vtkInformationVector **inputVector, int &association)
 Get the actual data array for the input array specified by idx, this is only reasonable during the REQUEST_DATA pass.
 
vtkDataArrayGetInputArrayToProcess (int idx, int connection, vtkInformationVector **inputVector)
 Filters that have multiple connections on one port can use this signature.
 
vtkDataArrayGetInputArrayToProcess (int idx, int connection, vtkInformationVector **inputVector, int &association)
 Filters that have multiple connections on one port can use this signature.
 
vtkDataArrayGetInputArrayToProcess (int idx, vtkDataObject *input)
 Filters that have multiple connections on one port can use this signature.
 
vtkDataArrayGetInputArrayToProcess (int idx, vtkDataObject *input, int &association)
 Filters that have multiple connections on one port can use this signature.
 
vtkAbstractArrayGetInputAbstractArrayToProcess (int idx, vtkInformationVector **inputVector)
 Get the actual data array for the input array specified by idx, this is only reasonable during the REQUEST_DATA pass.
 
vtkAbstractArrayGetInputAbstractArrayToProcess (int idx, vtkInformationVector **inputVector, int &association)
 Get the actual data array for the input array specified by idx, this is only reasonable during the REQUEST_DATA pass.
 
vtkAbstractArrayGetInputAbstractArrayToProcess (int idx, int connection, vtkInformationVector **inputVector)
 Filters that have multiple connections on one port can use this signature.
 
vtkAbstractArrayGetInputAbstractArrayToProcess (int idx, int connection, vtkInformationVector **inputVector, int &association)
 Filters that have multiple connections on one port can use this signature.
 
vtkAbstractArrayGetInputAbstractArrayToProcess (int idx, vtkDataObject *input)
 Filters that have multiple connections on one port can use this signature.
 
vtkAbstractArrayGetInputAbstractArrayToProcess (int idx, vtkDataObject *input, int &association)
 Filters that have multiple connections on one port can use this signature.
 
virtual void SetErrorCode (unsigned long)
 The error code contains a possible error that occurred while reading or writing the file.
 
- 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

char * FileName
 
OpenQube::BasisSet * BasisSet
 
bool CleanUpBasisSet
 
- Protected Attributes inherited from vtkDataReader
std::string CurrentFileName
 
int FileVersion
 
int FileMajorVersion
 
int FileMinorVersion
 
int FileType
 
istream * IS
 
char * ScalarsName
 
char * VectorsName
 
char * TensorsName
 
char * TCoordsName
 
char * NormalsName
 
char * LookupTableName
 
char * FieldDataName
 
char * ScalarLut
 
vtkTypeBool ReadFromInputString
 
char * InputString
 
int InputStringLength
 
int InputStringPos
 
char * Header
 
int NumberOfScalarsInFile
 
char ** ScalarsNameInFile
 
int ScalarsNameAllocSize
 
int NumberOfVectorsInFile
 
char ** VectorsNameInFile
 
int VectorsNameAllocSize
 
int NumberOfTensorsInFile
 
char ** TensorsNameInFile
 
int TensorsNameAllocSize
 
int NumberOfTCoordsInFile
 
char ** TCoordsNameInFile
 
int TCoordsNameAllocSize
 
int NumberOfNormalsInFile
 
char ** NormalsNameInFile
 
int NormalsNameAllocSize
 
int NumberOfFieldDataInFile
 
char ** FieldDataNameInFile
 
int FieldDataNameAllocSize
 
vtkTimeStamp CharacteristicsTime
 
vtkTypeBool ReadAllScalars
 
vtkTypeBool ReadAllVectors
 
vtkTypeBool ReadAllNormals
 
vtkTypeBool ReadAllTensors
 
vtkTypeBool ReadAllColorScalars
 
vtkTypeBool ReadAllTCoords
 
vtkTypeBool ReadAllFields
 
std::locale CurrentLocale
 
vtkCharArrayInputArray
 
- Protected Attributes inherited from vtkSimpleReader
int CurrentFileIndex
 
bool HasTemporalMetaData
 
- Protected Attributes inherited from vtkAlgorithm
vtkTimeStamp LastAbortCheckTime
 
vtkInformationInformation
 
double Progress
 
char * ProgressText
 
vtkProgressObserverProgressObserver
 
unsigned long ErrorCode
 The error code contains a possible error that occurred while reading or writing the file.
 
- 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

- Public Attributes inherited from vtkAlgorithm
std::atomic< vtkTypeBoolAbortExecute
 
- Static Protected Member Functions inherited from vtkAlgorithm
static vtkInformationIntegerKeyPORT_REQUIREMENTS_FILLED ()
 
- Static Protected Member Functions inherited from vtkObjectBase
static vtkMallocingFunction GetCurrentMallocFunction ()
 
static vtkReallocingFunction GetCurrentReallocFunction ()
 
static vtkFreeingFunction GetCurrentFreeFunction ()
 
static vtkFreeingFunction GetAlternateFreeFunction ()
 
- Static Protected Attributes inherited from vtkAlgorithm
static vtkTimeStamp LastAbortTime
 
static vtkExecutiveDefaultExecutivePrototype
 

Detailed Description

Read a OpenQube readable file and output a vtkMolecule object.

Tests:
vtkOpenQubeMoleculeSource (Tests)

Definition at line 29 of file vtkOpenQubeMoleculeSource.h.

Member Typedef Documentation

◆ Superclass

Definition at line 33 of file vtkOpenQubeMoleculeSource.h.

Constructor & Destructor Documentation

◆ vtkOpenQubeMoleculeSource()

vtkOpenQubeMoleculeSource::vtkOpenQubeMoleculeSource ( )
protected

◆ ~vtkOpenQubeMoleculeSource()

vtkOpenQubeMoleculeSource::~vtkOpenQubeMoleculeSource ( )
protected

Member Function Documentation

◆ New()

static vtkOpenQubeMoleculeSource * vtkOpenQubeMoleculeSource::New ( )
static

◆ IsTypeOf()

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

◆ IsA()

virtual vtkTypeBool vtkOpenQubeMoleculeSource::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 vtkDataReader.

◆ SafeDownCast()

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

◆ NewInstanceInternal()

virtual vtkObjectBase * vtkOpenQubeMoleculeSource::NewInstanceInternal ( ) const
protectedvirtual

Reimplemented from vtkDataReader.

◆ NewInstance()

vtkOpenQubeMoleculeSource * vtkOpenQubeMoleculeSource::NewInstance ( ) const

◆ PrintSelf()

void vtkOpenQubeMoleculeSource::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 vtkDataReader.

◆ GetOutput()

vtkMolecule * vtkOpenQubeMoleculeSource::GetOutput ( )

Get/Set the output (vtkMolecule) that the reader will fill.

◆ SetOutput()

void vtkOpenQubeMoleculeSource::SetOutput ( vtkMolecule )

Get/Set the output (vtkMolecule) that the reader will fill.

◆ vtkSetFilePathMacro()

vtkOpenQubeMoleculeSource::vtkSetFilePathMacro ( FileName  )

Get/Set the name of the OpenQube readable file.

Note
: If both a source OpenQube BasisSet object and a FileName have been set with SetBasisSet and SetFileName, the object takes precedence over the file and the file will not be read.

◆ vtkGetFilePathMacro()

vtkOpenQubeMoleculeSource::vtkGetFilePathMacro ( FileName  )

Get/Set the name of the OpenQube readable file.

Note
: If both a source OpenQube BasisSet object and a FileName have been set with SetBasisSet and SetFileName, the object takes precedence over the file and the file will not be read.

◆ SetBasisSet()

virtual void vtkOpenQubeMoleculeSource::SetBasisSet ( OpenQube::BasisSet *  b)
virtual

Get/Set the OpenQube BasisSet object to read from.

Note
: If both a source OpenQube BasisSet object and a FileName have been set with SetBasisSet and SetFileName, the object takes precedence over the file and the file will not be read.

◆ GetBasisSet()

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

Get/Set the OpenQube BasisSet object to read from.

Note
: If both a source OpenQube BasisSet object and a FileName have been set with SetBasisSet and SetFileName, the object takes precedence over the file and the file will not be read.

◆ SetCleanUpBasisSet()

virtual void vtkOpenQubeMoleculeSource::SetCleanUpBasisSet ( bool  )
virtual

Get/Set whether or not to take ownership of the BasisSet object.

Defaults to false when SetBasisSet is used and true when the basis is read from a file set by SetFileName. Destroying this class or setting a new BasisSet or FileName will delete the BasisSet if true.

◆ GetCleanUpBasisSet()

virtual bool vtkOpenQubeMoleculeSource::GetCleanUpBasisSet ( )
virtual

Get/Set whether or not to take ownership of the BasisSet object.

Defaults to false when SetBasisSet is used and true when the basis is read from a file set by SetFileName. Destroying this class or setting a new BasisSet or FileName will delete the BasisSet if true.

◆ CleanUpBasisSetOn()

virtual void vtkOpenQubeMoleculeSource::CleanUpBasisSetOn ( )
virtual

Get/Set whether or not to take ownership of the BasisSet object.

Defaults to false when SetBasisSet is used and true when the basis is read from a file set by SetFileName. Destroying this class or setting a new BasisSet or FileName will delete the BasisSet if true.

◆ CleanUpBasisSetOff()

virtual void vtkOpenQubeMoleculeSource::CleanUpBasisSetOff ( )
virtual

Get/Set whether or not to take ownership of the BasisSet object.

Defaults to false when SetBasisSet is used and true when the basis is read from a file set by SetFileName. Destroying this class or setting a new BasisSet or FileName will delete the BasisSet if true.

◆ RequestData()

int vtkOpenQubeMoleculeSource::RequestData ( vtkInformation ,
vtkInformationVector **  ,
vtkInformationVector  
)
protected

◆ FillOutputPortInformation()

int vtkOpenQubeMoleculeSource::FillOutputPortInformation ( int  port,
vtkInformation info 
)
protectedvirtual

Fill the output port information objects for this algorithm.

This is invoked by the first call to GetOutputPortInformation for each port so subclasses can specify what they can handle.

Reimplemented from vtkAlgorithm.

◆ CopyOQMoleculeToVtkMolecule()

void vtkOpenQubeMoleculeSource::CopyOQMoleculeToVtkMolecule ( const OpenQube::Molecule *  oqmol,
vtkMolecule mol 
)
protected

Copy the OpenQube::Molecule object oqmol into the provided vtkMolecule object mol.

Member Data Documentation

◆ FileName

char* vtkOpenQubeMoleculeSource::FileName
protected

Definition at line 85 of file vtkOpenQubeMoleculeSource.h.

◆ BasisSet

OpenQube::BasisSet* vtkOpenQubeMoleculeSource::BasisSet
protected

Definition at line 86 of file vtkOpenQubeMoleculeSource.h.

◆ CleanUpBasisSet

bool vtkOpenQubeMoleculeSource::CleanUpBasisSet
protected

Definition at line 87 of file vtkOpenQubeMoleculeSource.h.


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