ddMd/configIos/LammpsConfigIo.h

#ifndef DDMD_LAMMPS_CONFIG_IO_H
#define DDMD_LAMMPS_CONFIG_IO_H

/*
* Simpatico - Simulation Package for Polymeric and Molecular Liquids
*
* Copyright 2010 - 2017, The Regents of the University of Minnesota
* Distributed under the terms of the GNU General Public License.
*/

#include <ddMd/configIos/ConfigIo.h>
#include <ddMd/chemistry/Group.h>
#include <util/space/Vector.h>

#include <vector>

namespace DdMd
{

   class Simulation;

   using namespace Util;

   class LammpsConfigIo  : public ConfigIo
   {

   public:

      LammpsConfigIo();

      LammpsConfigIo(Simulation& simulation);

      virtual void readConfig(std::ifstream& file, MaskPolicy maskPolicy);

      virtual void writeConfig(std::ofstream& file);
   
   private:

      int nAtomType_;

      int nBondType_;

      int nAngleType_;

      int nDihedralType_;

      int nImproperType_;

      struct IoAtom {
         Vector position;
         Vector velocity;
         int    typeId;
         int    id;

         IoAtom()
          : position(0.0),
            velocity(0.0),
            typeId(-1),
            id(-1)
         {}

      };

      std::vector<IoAtom> atoms_;

      template <int N>
      struct IoGroup {
         int    id;
         Group<N> group;
      };
  
      template <int N>
      void readGroups(std::ifstream& file, const char* sectionLabel, 
                      int nGroup, GroupDistributor<N>& distributor);

      template <int N>
      void writeGroups(std::ofstream& file, const char* sectionLabel,
                       GroupStorage<N>& storage, GroupCollector<N>& collector);
   
   };

}
#endif