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110 lines
2.8 KiB
C++
110 lines
2.8 KiB
C++
/*=========================================================================
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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 "vtkDomainsChemistryModule.h" // For export macro
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#include "vtkAbstractElectronicData.h"
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class vtkImageData;
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class StdVectorOfImageDataPointers;
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class VTKDOMAINSCHEMISTRY_EXPORT vtkProgrammableElectronicData
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: 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);
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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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virtual vtkIdType GetNumberOfMOs();
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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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vtkGetMacro(NumberOfElectrons, vtkIdType);
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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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virtual vtkImageData * GetMO(vtkIdType orbitalNumber);
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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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vtkGetObjectMacro(ElectronDensity, vtkImageData);
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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/Get 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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vtkGetMacro(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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virtual void DeepCopy(vtkDataObject *obj);
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protected:
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vtkProgrammableElectronicData();
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~vtkProgrammableElectronicData();
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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&) VTK_DELETE_FUNCTION;
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void operator=(const vtkProgrammableElectronicData&) VTK_DELETE_FUNCTION;
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};
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#endif
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