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118 lines
3.3 KiB
C++
118 lines
3.3 KiB
C++
/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkAbstractElectronicData.h
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Copyright (c) Ken Martin, Will Schroeder, Bill Lorensen
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All rights reserved.
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See Copyright.txt or http://www.kitware.com/Copyright.htm for details.
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This software is distributed WITHOUT ANY WARRANTY; without even
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the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR
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PURPOSE. See the above copyright notice for more information.
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=========================================================================*/
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/**
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* @class vtkAbstractElectronicData
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* @brief Provides access to and storage of
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* chemical electronic data
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*
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*/
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#ifndef vtkAbstractElectronicData_h
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#define vtkAbstractElectronicData_h
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#include "vtkCommonDataModelModule.h" // For export macro
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#include "vtkDataObject.h"
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class vtkImageData;
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class VTKCOMMONDATAMODEL_EXPORT vtkAbstractElectronicData : public vtkDataObject
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{
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public:
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vtkTypeMacro(vtkAbstractElectronicData, vtkDataObject);
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void PrintSelf(ostream& os, vtkIndent indent) override;
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/**
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* Returns the number of molecular orbitals available.
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*/
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virtual vtkIdType GetNumberOfMOs() = 0;
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/**
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* Returns the number of electrons in the molecule.
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*/
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virtual vtkIdType GetNumberOfElectrons() = 0;
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/**
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* Returns the vtkImageData for the requested molecular orbital.
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*/
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virtual vtkImageData* GetMO(vtkIdType orbitalNumber) = 0;
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/**
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* Returns vtkImageData for the molecule's electron density. The data
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* will be calculated when first requested, and cached for later requests.
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*/
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virtual vtkImageData* GetElectronDensity() = 0;
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/**
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* Returns vtkImageData for the Highest Occupied Molecular Orbital.
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*/
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vtkImageData* GetHOMO() { return this->GetMO(this->GetHOMOOrbitalNumber()); }
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/**
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* Returns vtkImageData for the Lowest Unoccupied Molecular Orbital.
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*/
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vtkImageData* GetLUMO() { return this->GetMO(this->GetLUMOOrbitalNumber()); }
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// Description:
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// Returns the orbital number of the Highest Occupied Molecular Orbital.
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vtkIdType GetHOMOOrbitalNumber()
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{
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return static_cast<vtkIdType>((this->GetNumberOfElectrons() / 2) - 1);
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}
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// Description:
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// Returns the orbital number of the Lowest Unoccupied Molecular Orbital.
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vtkIdType GetLUMOOrbitalNumber()
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{
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return static_cast<vtkIdType>(this->GetNumberOfElectrons() / 2);
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}
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/**
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* Returns true if the given orbital number is the Highest Occupied
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* Molecular Orbital, false otherwise.
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*/
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bool IsHOMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetHOMOOrbitalNumber()); }
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/**
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* Returns true if the given orbital number is the Lowest Unoccupied
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* Molecular Orbital, false otherwise.
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*/
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bool IsLUMO(vtkIdType orbitalNumber) { return (orbitalNumber == this->GetLUMOOrbitalNumber()); }
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/**
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* Deep copies the data object into this.
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*/
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void DeepCopy(vtkDataObject* obj) override;
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//@{
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/**
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* Get the padding between the molecule and the cube boundaries. This is
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* used to determine the dataset's bounds.
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*/
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vtkGetMacro(Padding, double);
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//@}
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protected:
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vtkAbstractElectronicData();
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~vtkAbstractElectronicData() override;
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double Padding;
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private:
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vtkAbstractElectronicData(const vtkAbstractElectronicData&) = delete;
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void operator=(const vtkAbstractElectronicData&) = delete;
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};
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#endif
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