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108 lines
2.9 KiB
C
108 lines
2.9 KiB
C
3 weeks ago
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/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkProgrammableElectronicData.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 vtkProgrammableElectronicData
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* @brief Provides access to and storage of
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* user-generated vtkImageData that describes electrons.
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*/
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#ifndef vtkProgrammableElectronicData_h
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#define vtkProgrammableElectronicData_h
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#include "vtkAbstractElectronicData.h"
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#include "vtkDomainsChemistryModule.h" // For export macro
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class vtkImageData;
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class StdVectorOfImageDataPointers;
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class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData : public vtkAbstractElectronicData
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{
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public:
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static vtkProgrammableElectronicData* New();
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vtkTypeMacro(vtkProgrammableElectronicData, vtkAbstractElectronicData);
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void PrintSelf(ostream& os, vtkIndent indent) override;
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//@{
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/**
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* Get/Set the number of molecular orbitals. Setting this will resize this
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* internal array of MOs.
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*/
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vtkIdType GetNumberOfMOs() override;
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virtual void SetNumberOfMOs(vtkIdType);
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//@}
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//@{
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/**
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* Get/Set the number of electrons in the molecule. Needed for HOMO/LUMO
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* convenience functions
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*/
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vtkIdType GetNumberOfElectrons() override { return this->NumberOfElectrons; }
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vtkSetMacro(NumberOfElectrons, vtkIdType);
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//@}
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//@{
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/**
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* Get/Set the vtkImageData for the requested molecular orbital.
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*/
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vtkImageData* GetMO(vtkIdType orbitalNumber) override;
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void SetMO(vtkIdType orbitalNumber, vtkImageData* data);
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//@}
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//@{
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/**
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* Get/Set the vtkImageData for the molecule's electron density.
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*/
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vtkImageData* GetElectronDensity() override { return this->ElectronDensity; }
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virtual void SetElectronDensity(vtkImageData*);
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//@}
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//@{
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/**
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* Set the padding around the molecule to which the cube extends. This
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* is used to determine the dataset bounds.
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*/
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vtkSetMacro(Padding, double);
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//@}
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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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protected:
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vtkProgrammableElectronicData();
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~vtkProgrammableElectronicData() override;
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/**
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* Electronic data set property
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*/
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vtkIdType NumberOfElectrons;
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//@{
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/**
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* Storage for the vtkImageData objects
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*/
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StdVectorOfImageDataPointers* MOs;
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vtkImageData* ElectronDensity;
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//@}
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private:
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vtkProgrammableElectronicData(const vtkProgrammableElectronicData&) = delete;
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void operator=(const vtkProgrammableElectronicData&) = delete;
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};
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#endif
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