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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 =========================================================================*/
25 #ifndef __vtkOpenQubeMoleculeSource_h
26 #define __vtkOpenQubeMoleculeSource_h
27 
28 #include "vtkDomainsChemistryModule.h" // For export macro
29 #include "vtkDataReader.h"
30 
31 class vtkMolecule;
32 
33 namespace OpenQube
34 {
35  class Molecule;
36  class BasisSet;
37 }
38 
39 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeMoleculeSource : public vtkDataReader
40 {
41 public:
42  static vtkOpenQubeMoleculeSource *New();
43  vtkTypeMacro(vtkOpenQubeMoleculeSource,vtkDataReader);
44  void PrintSelf(ostream& os, vtkIndent indent);
45 
47 
48  vtkMolecule *GetOutput();
49  void SetOutput(vtkMolecule *);
51 
53 
57  vtkSetStringMacro(FileName);
58  vtkGetStringMacro(FileName);
60 
62 
66  virtual void SetBasisSet(OpenQube::BasisSet *b);
67  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
69 
71 
75  vtkSetMacro(CleanUpBasisSet, bool);
76  vtkGetMacro(CleanUpBasisSet, bool);
77  vtkBooleanMacro(CleanUpBasisSet, bool);
79 
80 protected:
83 
84  int RequestData(vtkInformation *, vtkInformationVector **,
86  int FillOutputPortInformation(int, vtkInformation*);
87 
88  char *FileName;
89  OpenQube::BasisSet *BasisSet;
91 
93 
95  void CopyOQMoleculeToVtkMolecule(const OpenQube::Molecule *oqmol,
96  vtkMolecule *mol);
98 
99 private:
100  // Not implemented:
102  void operator=(const vtkOpenQubeMoleculeSource&);
103 };
104 
105 #endif
Store vtkAlgorithm input/output information.
Read a OpenQube readable file and output a vtkMolecule object.
a simple class to control print indentation
Definition: vtkIndent.h:38
Store zero or more vtkInformation instances.