Line data    Source code

       1              : // Copyright (C) 2015 Technische Universitaet Muenchen
       2              : // This file is part of the Mamico project. For conditions of distribution
       3              : // and use, please see the copyright notice in Mamico's main folder, or at
       4              : // www5.in.tum.de/mamico
       5              : #ifndef _MOLECULARDYNAMICS_MOLECULEMAPPINGS_WRITECHECKPOINTMAPPING_H_
       6              : #define _MOLECULARDYNAMICS_MOLECULEMAPPINGS_WRITECHECKPOINTMAPPING_H_
       7              : 
       8              : #include "simplemd/Molecule.h"
       9              : #include "simplemd/services/ParallelTopologyService.h"
      10              : #include <cstdlib>
      11              : #include <fstream>
      12              : #include <iomanip>
      13              : #include <iostream>
      14              : #include <sstream>
      15              : 
      16              : namespace simplemd {
      17              : namespace moleculemappings {
      18              : class WriteCheckPointMapping;
      19              : }
      20              : } // namespace simplemd
      21              : 
      22              : /** writes checkpoint data for e.g. restarts.
      23              :  *
      24              :  *  @author Philipp Neumann
      25              :  */
      26              : class simplemd::moleculemappings::WriteCheckPointMapping {
      27              : public:
      28            4 :   WriteCheckPointMapping(const simplemd::services::ParallelTopologyService& parallelTopologyService, const std::string& filestem, const unsigned int& t)
      29            8 :       : _parallelTopologyService(parallelTopologyService), _file(NULL), _filestem(filestem), _t(t) {}
      30            4 :   ~WriteCheckPointMapping() {}
      31              : 
      32              :   void beginMoleculeIteration();
      33              :   void endMoleculeIteration();
      34              :   void handleMolecule(Molecule& molecule);
      35              : 
      36              :   static const bool IsParallel = false;
      37              : 
      38              : private:
      39              :   const simplemd::services::ParallelTopologyService& _parallelTopologyService;
      40              :   std::ofstream* _file;
      41              :   const std::string _filestem;
      42              :   const unsigned int _t;
      43              :   unsigned int _particleCounter;
      44              :   std::stringstream _moleculedata;
      45              : };
      46              : 
      47              : #endif // _MOLECULARDYNAMICS_MOLECULEMAPPINGS_WRITECHECKPOINTMAPPING_H_