vtkOpenQubeMoleculeSource.h

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/*=========================================================================
 
  Program:   Visualization Toolkit
  Module:    vtkOpenQubeMoleculeSource.h
 
  Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
  All rights reserved.
  See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
 
     This software is distributed WITHOUT ANY WARRANTY; without even
     the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
     PURPOSE.  See the above copyright notice for more information.
 
=========================================================================*/
#ifndef vtkOpenQubeMoleculeSource_h
#define vtkOpenQubeMoleculeSource_h
 
#include "vtkDomainsChemistryModule.h" // For export macro
#include "vtkDataReader.h"
 
class vtkMolecule;
 
namespace OpenQube
{
  class Molecule;
  class BasisSet;
}
 
class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeMoleculeSource : public vtkDataReader
{
public:
  static vtkOpenQubeMoleculeSource *New();
  vtkTypeMacro(vtkOpenQubeMoleculeSource,vtkDataReader);
  void PrintSelf(ostream& os, vtkIndent indent);
 
 
  vtkMolecule *GetOutput();
  void SetOutput(vtkMolecule *);
 
 
  vtkSetStringMacro(FileName);
  vtkGetStringMacro(FileName);
 
 
  virtual void SetBasisSet(OpenQube::BasisSet *b);
  vtkGetMacro(BasisSet, OpenQube::BasisSet*);
 
 
  vtkSetMacro(CleanUpBasisSet, bool);
  vtkGetMacro(CleanUpBasisSet, bool);
  vtkBooleanMacro(CleanUpBasisSet, bool);
 
protected:
  vtkOpenQubeMoleculeSource();
  ~vtkOpenQubeMoleculeSource();
 
  int RequestData(vtkInformation *, vtkInformationVector **,
                  vtkInformationVector *);
  int FillOutputPortInformation(int, vtkInformation*);
 
  char *FileName;
  OpenQube::BasisSet *BasisSet;
  bool CleanUpBasisSet;
 
 
  void CopyOQMoleculeToVtkMolecule(const OpenQube::Molecule *oqmol,
                                   vtkMolecule *mol);
 
private:
  // Not implemented:
  vtkOpenQubeMoleculeSource(const vtkOpenQubeMoleculeSource&);
  void operator=(const vtkOpenQubeMoleculeSource&);
};
 
#endif