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=========================================================================*/
25
26#ifndef vtkOpenQubeMoleculeSource_h
27#define vtkOpenQubeMoleculeSource_h
28
29#include "vtkDataReader.h"
30#include "vtkDomainsChemistryModule.h" // For export macro
31
32class vtkMolecule;
33
34namespace OpenQube
35{
36class Molecule;
37class BasisSet;
38}
39
40class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeMoleculeSource : public vtkDataReader
41{
42public:
45 void PrintSelf(ostream& os, vtkIndent indent);
46
48
54
56
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
89protected:
92
95
96 char* FileName;
97 OpenQube::BasisSet* BasisSet;
99
104 void CopyOQMoleculeToVtkMolecule(const OpenQube::Molecule* oqmol, vtkMolecule* mol);
105
106private:
108 void operator=(const vtkOpenQubeMoleculeSource&) = delete;
109};
110
111#endif
a simple class to control print indentation
Definition vtkIndent.h:40
Store zero or more vtkInformation instances.
Store vtkAlgorithm input/output information.
class describing a molecule
Definition vtkMolecule.h:95
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.
static vtkOpenQubeMoleculeSource * New()