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vtkOpenQubeMoleculeSource.h
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1 /*=========================================================================
2 
3  Program: Visualization Toolkit
4  Module: vtkOpenQubeMoleculeSource.h
5 
6  Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
7  All rights reserved.
8  See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
9 
10  This software is distributed WITHOUT ANY WARRANTY; without even
11  the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
12  PURPOSE. See the above copyright notice for more information.
13 
14 =========================================================================*/
23 #ifndef vtkOpenQubeMoleculeSource_h
24 #define vtkOpenQubeMoleculeSource_h
25 
26 #include "vtkDataReader.h"
27 #include "vtkDomainsChemistryModule.h" // For export macro
28 
29 class vtkMolecule;
30 
31 namespace OpenQube
32 {
33 class Molecule;
34 class BasisSet;
35 }
36 
37 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeMoleculeSource : public vtkDataReader
38 {
39 public:
42  void PrintSelf(ostream& os, vtkIndent indent);
43 
45 
48  vtkMolecule* GetOutput();
49  void SetOutput(vtkMolecule*);
51 
53 
59  vtkSetStringMacro(FileName);
60  vtkGetStringMacro(FileName);
62 
64 
70  virtual void SetBasisSet(OpenQube::BasisSet* b);
71  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
73 
75 
81  vtkSetMacro(CleanUpBasisSet, bool);
82  vtkGetMacro(CleanUpBasisSet, bool);
83  vtkBooleanMacro(CleanUpBasisSet, bool);
85 
86 protected:
89 
92 
93  char* FileName;
94  OpenQube::BasisSet* BasisSet;
96 
101  void CopyOQMoleculeToVtkMolecule(const OpenQube::Molecule* oqmol, vtkMolecule* mol);
102 
103 private:
105  void operator=(const vtkOpenQubeMoleculeSource&) = delete;
106 };
107 
108 #endif
vtkDataReader
helper superclass for objects that read vtk data files
Definition: vtkDataReader.h:54
vtkInformationVector
Store zero or more vtkInformation instances.
Definition: vtkInformationVector.h:35
vtkDataReader::RequestData
virtual int RequestData(vtkInformation *, vtkInformationVector **, vtkInformationVector *)
Definition: vtkDataReader.h:601
vtkDataReader::PrintSelf
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
vtkOpenQubeMoleculeSource::BasisSet
OpenQube::BasisSet * BasisSet
Definition: vtkOpenQubeMoleculeSource.h:94
vtkOpenQubeMoleculeSource::CleanUpBasisSet
bool CleanUpBasisSet
Definition: vtkOpenQubeMoleculeSource.h:95
vtkDataReader.h
vtkOpenQubeMoleculeSource
Read a OpenQube readable file and output a vtkMolecule object.
Definition: vtkOpenQubeMoleculeSource.h:37
vtkIndent
a simple class to control print indentation
Definition: vtkIndent.h:33
vtkDataReader::New
static vtkDataReader * New()
vtkMolecule
class describing a molecule
Definition: vtkMolecule.h:91
vtkInformation
Store vtkAlgorithm input/output information.
Definition: vtkInformation.h:64
OpenQube
Definition: vtkOpenQubeElectronicData.h:28
vtkOpenQubeMoleculeSource::FileName
char * FileName
Definition: vtkOpenQubeMoleculeSource.h:93
vtkAlgorithm::FillOutputPortInformation
virtual int FillOutputPortInformation(int port, vtkInformation *info)
Fill the output port information objects for this algorithm.