vtkAbstractElectronicData.h

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// SPDX-FileCopyrightText: Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
// SPDX-License-Identifier: BSD-3-Clause
 
#ifndef vtkAbstractElectronicData_h
#define vtkAbstractElectronicData_h
 
#include "vtkCommonDataModelModule.h" // For export macro
#include "vtkDataObject.h"
 
VTK_ABI_NAMESPACE_BEGIN
class vtkImageData;
 
class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
{
public:
  vtkTypeMacro(vtkAbstractElectronicData, vtkDataObject);
  void PrintSelf(ostream& os, vtkIndent indent) override;

  int GetDataObjectType() VTK_FUTURE_CONST override { return VTK_ABSTRACT_ELECTRONIC_DATA; }

  virtual vtkIdType GetNumberOfMOs() = 0;

  virtual vtkIdType GetNumberOfElectrons() = 0;

  virtual vtkImageData* GetMO(vtkIdType orbitalNumber) = 0;

  virtual vtkImageData* GetElectronDensity() = 0;

  vtkImageData* GetHOMO() { return this->GetMO(this->GetHOMOOrbitalNumber()); }

  vtkImageData* GetLUMO() { return this->GetMO(this->GetLUMOOrbitalNumber()); }
 
  // Description:
  // Returns the orbital number of the Highest Occupied Molecular Orbital.
  vtkIdType GetHOMOOrbitalNumber()
  {
    return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2) - 1);
  }
 
  // Description:
  // Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
  vtkIdType GetLUMOOrbitalNumber()
  {
    return static_cast<vtkIdType>(this->GetNumberOfElectrons() / 2);
  }

  bool IsHOMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetHOMOOrbitalNumber()); }

  bool IsLUMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetLUMOOrbitalNumber()); }

  void DeepCopy(vtkDataObject* obj) override;


  vtkGetMacro(Padding, double);
 
protected:
  vtkAbstractElectronicData();
  ~vtkAbstractElectronicData() override;
 
  double Padding;
 
private:
  vtkAbstractElectronicData(const vtkAbstractElectronicData&) = delete;
  void operator=(const vtkAbstractElectronicData&) = delete;
};
 
VTK_ABI_NAMESPACE_END
#endif