vtkOpenQubeMoleculeSource.h

Go to the documentation of this file.

/*=========================================================================

  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*);


  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