tools/analyzers/TrajectoryWriter.h

#ifndef TOOLS_TRAJECTORY_WRITER_H
#define TOOLS_TRAJECTORY_WRITER_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 <tools/analyzers/Analyzer.h>        // base class
#include <simp/boundary/Boundary.h>          // typedef

namespace Tools
{

   class Processor;
   class Configuration;
   class AtomStorage;
   template <int N> class GroupStorage;

   using namespace Util;
   using namespace Simp;

   class TrajectoryWriter : public Analyzer
   {
   
   public:
   
      TrajectoryWriter(Processor& processor, bool isBinary);
   
      TrajectoryWriter(Configuration& configuration, FileMaster& fileMaster,
                       bool isBinary);
   
      virtual ~TrajectoryWriter()
      {} 
   
      virtual void readParameters(std::istream& in);
  
      #if 0 

      virtual void loadParameters(Serializable::IArchive &ar);

      virtual void save(Serializable::OArchive &ar);
      #endif

      virtual void setup();

      virtual void sample(long iStep);

      virtual void clear();
  
      virtual void output();

   protected:

      bool isBinary() const;

      virtual void writeHeader(std::ofstream& out)
      {};

      virtual void writeFrame(std::ofstream& out, long iStep) = 0;

      Boundary& boundary();
   
      AtomStorage& atoms();
   
      #ifdef SIMP_BOND

      GroupStorage<2>& bonds();
      #endif

      #ifdef SIMP_ANGLE

      GroupStorage<3>& angles();
      #endif

      #ifdef SIMP_DIHEDRAL

      GroupStorage<4>& dihedrals();
      #endif

   private:
 
      // Output file stream
      std::ofstream outputFile_;

      long nSample_;
   
      long isInitialized_;
  
      bool isBinary_;

      // Pointers to associated Boundary.
      Boundary* boundaryPtr_;

      // Pointers to storage objects.
      AtomStorage* atomStoragePtr_;
      #ifdef SIMP_BOND
      GroupStorage<2>* bondStoragePtr_;
      #endif
      #ifdef SIMP_ANGLE
      GroupStorage<3>* angleStoragePtr_;
      #endif
      #ifdef SIMP_DIHEDRAL
      GroupStorage<4>* dihedralStoragePtr_;
      #endif

   };

   // Inline method definitions

   inline bool TrajectoryWriter::isBinary() const
   {  return isBinary_; }

   inline Boundary& TrajectoryWriter::boundary()
   {  return *boundaryPtr_; }

   inline AtomStorage& TrajectoryWriter::atoms()
   {  return *atomStoragePtr_; }

   #ifdef SIMP_BOND
   inline GroupStorage<2>& TrajectoryWriter::bonds()
   {  return *bondStoragePtr_; }
   #endif

   #ifdef SIMP_ANGLE
   inline GroupStorage<3>& TrajectoryWriter::angles()
   {  return *angleStoragePtr_; }
   #endif

   #ifdef SIMP_DIHEDRAL
   inline GroupStorage<4>& TrajectoryWriter::dihedrals()
   {  return *dihedralStoragePtr_; }
   #endif

}
#endif