vtkProgrammableElectronicData.h

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/*=========================================================================
 
  Program:   Visualization Toolkit
  Module:    vtkProgrammableElectronicData.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 vtkProgrammableElectronicData_h
#define vtkProgrammableElectronicData_h
 
#include "vtkAbstractElectronicData.h"
#include "vtkDomainsChemistryModule.h" // For export macro
 
class vtkImageData;
 
class StdVectorOfImageDataPointers;
 
class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData : public vtkAbstractElectronicData
{
public:
  static vtkProgrammableElectronicData* New();
  vtkTypeMacro(vtkProgrammableElectronicData, vtkAbstractElectronicData);
  void PrintSelf(ostream& os, vtkIndent indent) override;
 
 
  vtkIdType GetNumberOfMOs() override;
  virtual void SetNumberOfMOs(vtkIdType);
 
 
  vtkIdType GetNumberOfElectrons() override { return this->NumberOfElectrons; }
  vtkSetMacro(NumberOfElectrons, vtkIdType);
 
 
  vtkImageData* GetMO(vtkIdType orbitalNumber) override;
  void SetMO(vtkIdType orbitalNumber, vtkImageData* data);
 
 
  vtkImageData* GetElectronDensity() override { return this->ElectronDensity; }
  virtual void SetElectronDensity(vtkImageData*);
 
 
  vtkSetMacro(Padding, double);
 
  void DeepCopy(vtkDataObject* obj) override;
 
protected:
  vtkProgrammableElectronicData();
  ~vtkProgrammableElectronicData() override;
 
  vtkIdType NumberOfElectrons;
 
 
  StdVectorOfImageDataPointers* MOs;
  vtkImageData* ElectronDensity;
 
private:
  vtkProgrammableElectronicData(const vtkProgrammableElectronicData&) = delete;
  void operator=(const vtkProgrammableElectronicData&) = delete;
};
 
#endif