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80 lines
2.2 KiB
C
80 lines
2.2 KiB
C
3 weeks ago
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/*=========================================================================
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Program: Visualization Toolkit
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Module: vtkXYZMolReader2.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 vtkXYZMolReader2
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* @brief read Molecular Data files
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*
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* vtkXYZMolReader2 is a source object that reads Molecule files
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* The reader will detect multiple timesteps in an XYZ molecule file.
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*
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* @par Thanks:
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* Dr. Jean M. Favre who developed and contributed this class
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*/
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#ifndef vtkXYZMolReader2_h
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#define vtkXYZMolReader2_h
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#include "vtkDomainsChemistryModule.h" // For export macro
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#include "vtkMoleculeAlgorithm.h"
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#include <istream> // for std::istream
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#include <vector> // for std::vector
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class vtkMolecule;
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class VTKDOMAINSCHEMISTRY_EXPORT vtkXYZMolReader2 : public vtkMoleculeAlgorithm
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{
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public:
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static vtkXYZMolReader2* New();
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vtkTypeMacro(vtkXYZMolReader2, vtkMoleculeAlgorithm);
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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 output (vtkMolecule) that the reader will fill
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*/
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vtkMolecule* GetOutput();
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void SetOutput(vtkMolecule*) override;
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//@}
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//@{
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/**
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* Get/Set the name of the XYZ Molecule file
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*/
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vtkSetStringMacro(FileName);
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vtkGetStringMacro(FileName);
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//@}
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protected:
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vtkXYZMolReader2();
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~vtkXYZMolReader2() override;
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int RequestData(vtkInformation*, vtkInformationVector**, vtkInformationVector*) override;
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int RequestInformation(vtkInformation*, vtkInformationVector**, vtkInformationVector*) override;
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char* FileName;
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std::vector<istream::pos_type> file_positions; // to store beginning of each tstep
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std::vector<double> TimeSteps;
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int NumberOfTimeSteps;
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int NumberOfAtoms;
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private:
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vtkXYZMolReader2(const vtkXYZMolReader2&) = delete;
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void operator=(const vtkXYZMolReader2&) = delete;
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};
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#endif
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