vtkOpenQubeElectronicData.h

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

  Program:   Visualization Toolkit
  Module:    vtkOpenQubeElectronicData.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 vtkOpenQubeElectronicData_h
#define vtkOpenQubeElectronicData_h

#include "vtkAbstractElectronicData.h"
#include "vtkDomainsChemistryModule.h" // For export macro
#include "vtkNew.h"                    // for vtkNew

namespace OpenQube
{
class BasisSet;
class Cube;
}

class vtkImageData;
class vtkDataSetCollection;

class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
{
public:
  static vtkOpenQubeElectronicData* New();
  vtkTypeMacro(vtkOpenQubeElectronicData, vtkAbstractElectronicData);
  void PrintSelf(ostream& os, vtkIndent indent);

  vtkIdType GetNumberOfMOs();

  unsigned int GetNumberOfElectrons();

  vtkImageData* GetMO(vtkIdType orbitalNumber);

  vtkImageData* GetElectronDensity();


  vtkSetMacro(BasisSet, OpenQube::BasisSet*);
  vtkGetMacro(BasisSet, OpenQube::BasisSet*);


  vtkSetMacro(Padding, double);
  vtkGetMacro(Padding, double);


  vtkSetMacro(Spacing, double);
  vtkGetMacro(Spacing, double);


  vtkGetNewMacro(Images, vtkDataSetCollection);

  virtual void DeepCopy(vtkDataObject* obj);

protected:
  vtkOpenQubeElectronicData();
  ~vtkOpenQubeElectronicData() override;


  vtkImageData* CalculateMO(vtkIdType orbitalNumber);
  vtkImageData* CalculateElectronDensity();

  void FillImageDataFromQube(OpenQube::Cube* qube, vtkImageData* image);

  vtkNew<vtkDataSetCollection> Images;

  OpenQube::BasisSet* BasisSet;

  double Spacing;

private:
  vtkOpenQubeElectronicData(const vtkOpenQubeElectronicData&) = delete;
  void operator=(const vtkOpenQubeElectronicData&) = delete;
};

#endif