You cannot select more than 25 topics
Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
83 lines
2.2 KiB
C++
83 lines
2.2 KiB
C++
/*=========================================================================
|
|
|
|
Program: Visualization Toolkit
|
|
Module: vtkXYZMolReader2.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.
|
|
|
|
=========================================================================*/
|
|
/**
|
|
* @class vtkXYZMolReader2
|
|
* @brief read Molecular Data files
|
|
*
|
|
* vtkXYZMolReader2 is a source object that reads Molecule files
|
|
* The reader will detect multiple timesteps in an XYZ molecule file.
|
|
*
|
|
* @par Thanks:
|
|
* Dr. Jean M. Favre who developed and contributed this class
|
|
*/
|
|
|
|
#ifndef vtkXYZMolReader2_h
|
|
#define vtkXYZMolReader2_h
|
|
|
|
#include "vtkDomainsChemistryModule.h" // For export macro
|
|
#include "vtkMoleculeAlgorithm.h"
|
|
|
|
#include <vector>
|
|
#include <fstream>
|
|
#include <iostream>
|
|
|
|
class vtkMolecule;
|
|
|
|
class VTKDOMAINSCHEMISTRY_EXPORT vtkXYZMolReader2 : public vtkMoleculeAlgorithm
|
|
{
|
|
public:
|
|
static vtkXYZMolReader2 *New();
|
|
vtkTypeMacro(vtkXYZMolReader2,vtkMoleculeAlgorithm);
|
|
void PrintSelf(ostream& os, vtkIndent indent);
|
|
|
|
//@{
|
|
/**
|
|
* Get/Set the output (vtkMolecule) that the reader will fill
|
|
*/
|
|
vtkMolecule *GetOutput();
|
|
void SetOutput(vtkMolecule *);
|
|
//@}
|
|
|
|
//@{
|
|
/**
|
|
* Get/Set the name of the XYZ Molecule file
|
|
*/
|
|
vtkSetStringMacro(FileName);
|
|
vtkGetStringMacro(FileName);
|
|
//@}
|
|
|
|
protected:
|
|
vtkXYZMolReader2();
|
|
~vtkXYZMolReader2();
|
|
|
|
int RequestData(vtkInformation *, vtkInformationVector **,
|
|
vtkInformationVector *);
|
|
int RequestInformation(vtkInformation *, vtkInformationVector **,
|
|
vtkInformationVector *);
|
|
|
|
char *FileName;
|
|
std::vector<istream::pos_type> file_positions; // to store begining of each tstep
|
|
std::vector<double> TimeSteps;
|
|
|
|
int NumberOfTimeSteps;
|
|
int NumberOfAtoms;
|
|
|
|
private:
|
|
vtkXYZMolReader2(const vtkXYZMolReader2&) VTK_DELETE_FUNCTION;
|
|
void operator=(const vtkXYZMolReader2&) VTK_DELETE_FUNCTION;
|
|
};
|
|
|
|
#endif
|