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/*=========================================================================
Program: Visualization Toolkit
Module: vtkAbstractElectronicData.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.
=========================================================================*/
/**
* @class vtkAbstractElectronicData
* @brief Provides access to and storage of
* chemical electronic data
*
*/
#ifndef vtkAbstractElectronicData_h
#define vtkAbstractElectronicData_h
#include "vtkCommonDataModelModule.h" // For export macro
#include "vtkDataObject.h"
class vtkImageData;
class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
{
public:
vtkTypeMacro(vtkAbstractElectronicData, vtkDataObject);
void PrintSelf(ostream& os, vtkIndent indent) override;
/**
* Returns the number of molecular orbitals available.
*/
virtual vtkIdType GetNumberOfMOs() = 0;
/**
* Returns the number of electrons in the molecule.
*/
virtual vtkIdType GetNumberOfElectrons() = 0;
/**
* Returns the vtkImageData for the requested molecular orbital.
*/
virtual vtkImageData* GetMO(vtkIdType orbitalNumber) = 0;
/**
* Returns vtkImageData for the molecule's electron density. The data
* will be calculated when first requested, and cached for later requests.
*/
virtual vtkImageData* GetElectronDensity() = 0;
/**
* Returns vtkImageData for the Highest Occupied Molecular Orbital.
*/
vtkImageData* GetHOMO() { return this->GetMO(this->GetHOMOOrbitalNumber()); }
/**
* Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
*/
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);
}
/**
* Returns true if the given orbital number is the Highest Occupied
* Molecular Orbital, false otherwise.
*/
bool IsHOMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetHOMOOrbitalNumber()); }
/**
* Returns true if the given orbital number is the Lowest Unoccupied
* Molecular Orbital, false otherwise.
*/
bool IsLUMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetLUMOOrbitalNumber()); }
/**
* Deep copies the data object into this.
*/
void DeepCopy(vtkDataObject* obj) override;
//@{
/**
* Get the padding between the molecule and the cube boundaries. This is
* used to determine the dataset's bounds.
*/
vtkGetMacro(Padding, double);
//@}
protected:
vtkAbstractElectronicData();
~vtkAbstractElectronicData() override;
double Padding;
private:
vtkAbstractElectronicData(const vtkAbstractElectronicData&) = delete;
void operator=(const vtkAbstractElectronicData&) = delete;
};
#endif
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