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 "vtkDataReader.h"
#include "vtkDomainsChemistryModule.h" // For export macro
 
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*);
 
 
  vtkSetFilePathMacro(FileName);
  vtkGetFilePathMacro(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