vtkOpenQubeElectronicData.h

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// SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
// SPDX-License-Identifier: BSD-3-Clause
#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;
}
 
VTK_ABI_NAMESPACE_BEGIN
 
class vtkImageData;
class vtkDataSetCollection;
 
class VTKDOMAINSCHEMISTRY_EXPORT vtkOpenQubeElectronicData : public vtkAbstractElectronicData
{
public:
  static vtkOpenQubeElectronicData* New();
  vtkTypeMacro(vtkOpenQubeElectronicData, vtkAbstractElectronicData);
  void PrintSelf(ostream& os, vtkIndent indent);
 
  int GetDataObjectType() override { return VTK_OPEN_QUBE_ELECTRONIC_DATA; }
 
  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;
};
 
VTK_ABI_NAMESPACE_END
#endif