vtkOpenQubeMoleculeSource.h

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// SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
// SPDX-License-Identifier: BSD-3-Clause
#ifndef vtkOpenQubeMoleculeSource_h
#define vtkOpenQubeMoleculeSource_h
 
#include "vtkDataReader.h"
#include "vtkDomainsChemistryModule.h" // For export macro
 
namespace OpenQube
{
class Molecule;
class BasisSet;
}
 
VTK_ABI_NAMESPACE_BEGIN
class vtkMolecule;
 
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;
};
 
VTK_ABI_NAMESPACE_END
#endif