VTK  9.1.0
vtkOpenQubeMoleculeSource.h
Go to the documentation of this file.
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 
51 
53 
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
helper superclass for objects that read vtk data files
Definition: vtkDataReader.h:55
a simple class to control print indentation
Definition: vtkIndent.h:34
Store zero or more vtkInformation instances.
Store vtkAlgorithm input/output information.
class describing a molecule
Definition: vtkMolecule.h:92
Read a OpenQube readable file and output a vtkMolecule object.
static vtkOpenQubeMoleculeSource * New()
void CopyOQMoleculeToVtkMolecule(const OpenQube::Molecule *oqmol, vtkMolecule *mol)
Copy the OpenQube::Molecule object oqmol into the provided vtkMolecule object mol.
int RequestData(vtkInformation *, vtkInformationVector **, vtkInformationVector *)
void SetOutput(vtkMolecule *)
Get/Set the output (vtkMolecule) that the reader will fill.
int FillOutputPortInformation(int, vtkInformation *)
Fill the output port information objects for this algorithm.
virtual void SetBasisSet(OpenQube::BasisSet *b)
Get/Set the OpenQube BasisSet object to read from.
vtkGetFilePathMacro(FileName)
Get/Set the name of the OpenQube readable file.
vtkSetFilePathMacro(FileName)
Get/Set the name of the OpenQube readable file.
void PrintSelf(ostream &os, vtkIndent indent)
Methods invoked by print to print information about the object including superclasses.
vtkMolecule * GetOutput()
Get/Set the output (vtkMolecule) that the reader will fill.