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:
  vtkOpenQubeMoleculeSource(const vtkOpenQubeMoleculeSource&) = delete;
  void operator=(const vtkOpenQubeMoleculeSource&) = delete;
};

#endif