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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.
=========================================================================*/
// .NAME vtkAbstractElectronicData - Provides access to and storage of
// chemical electronic data
// .SECTION Description
#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);
virtual void PrintSelf(ostream& os, vtkIndent indent);
// Description:
// Returns the number of molecular orbitals available.
virtual vtkIdType GetNumberOfMOs() = 0;
// Description:
// Returns the number of electrons in the molecule.
virtual vtkIdType GetNumberOfElectrons() = 0;
// Description:
// Returns the vtkImageData for the requested molecular orbital.
virtual vtkImageData * GetMO(vtkIdType orbitalNumber) = 0;
// Description:
// 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;
// Description:
// Returns vtkImageData for the Highest Occupied Molecular Orbital.
vtkImageData * GetHOMO() {return this->GetMO(this->GetHOMOOrbitalNumber());}
// Description:
// Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
vtkImageData * GetLUMO() {return this->GetMO(this->GetLUMOOrbitalNumber());}
// Descripition:
// Returns the orbital number of the Highest Occupied Molecular Orbital.
vtkIdType GetHOMOOrbitalNumber()
{
return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2 ) - 1);
}
// Descripition:
// Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
vtkIdType GetLUMOOrbitalNumber()
{
return static_cast<vtkIdType>( this->GetNumberOfElectrons() / 2 );
}
// Description:
// Returns true if the given orbital number is the Highest Occupied
// Molecular Orbital, false otherwise.
bool IsHOMO(vtkIdType orbitalNumber)
{
return (orbitalNumber == this->GetHOMOOrbitalNumber());
}
// Description:
// Returns true if the given orbital number is the Lowest Unoccupied
// Molecular Orbital, false otherwise.
bool IsLUMO(vtkIdType orbitalNumber)
{
return (orbitalNumber == this->GetLUMOOrbitalNumber());
}
// Description:
// Deep copies the data object into this.
virtual void DeepCopy(vtkDataObject *obj);
// Description:
// 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();
double Padding;
private:
vtkAbstractElectronicData(const vtkAbstractElectronicData&); // Not implemented
void operator=(const vtkAbstractElectronicData&); // Not implemented
};
#endif
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