VTK  9.2.6
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 =========================================================================*/
26 #ifndef vtkOpenQubeMoleculeSource_h
27 #define vtkOpenQubeMoleculeSource_h
28 
29 #include "vtkDataReader.h"
30 #include "vtkDomainsChemistryModule.h" // For export macro
31 
32 class vtkMolecule;
33 
34 namespace OpenQube
35 {
36 class Molecule;
37 class BasisSet;
38 }
39 
40 class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeMoleculeSource : public vtkDataReader
41 {
42 public:
45  void PrintSelf(ostream& os, vtkIndent indent);
46 
48 
51  vtkMolecule* GetOutput();
52  void SetOutput(vtkMolecule*);
54 
56 
62  vtkSetFilePathMacro(FileName);
63  vtkGetFilePathMacro(FileName);
65 
67 
73  virtual void SetBasisSet(OpenQube::BasisSet* b);
74  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
76 
78 
84  vtkSetMacro(CleanUpBasisSet, bool);
85  vtkGetMacro(CleanUpBasisSet, bool);
86  vtkBooleanMacro(CleanUpBasisSet, bool);
88 
89 protected:
92 
95 
96  char* FileName;
97  OpenQube::BasisSet* BasisSet;
99 
104  void CopyOQMoleculeToVtkMolecule(const OpenQube::Molecule* oqmol, vtkMolecule* mol);
105 
106 private:
108  void operator=(const vtkOpenQubeMoleculeSource&) = delete;
109 };
110 
111 #endif
void PrintSelf(ostream &os, vtkIndent indent) override
Methods invoked by print to print information about the object including superclasses.
Store vtkAlgorithm input/output information.
class describing a molecule
Definition: vtkMolecule.h:94
Read a OpenQube readable file and output a vtkMolecule object.
static vtkDataReader * New()
helper superclass for objects that read vtk data files
Definition: vtkDataReader.h:54
virtual int FillOutputPortInformation(int port, vtkInformation *info)
Fill the output port information objects for this algorithm.
a simple class to control print indentation
Definition: vtkIndent.h:39
Store zero or more vtkInformation instances.