ddMd/chemistry/AtomType.h

#ifndef DDMD_ATOM_TYPE_H
#define DDMD_ATOM_TYPE_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 <util/global.h>
#include <string>
#include <iostream>

namespace DdMd
{

   class AtomType
   {

   public:

      AtomType();



      void setId(int Id);

      void setMass(double mass);

      void setName(std::string name);



      double mass() const;

      const std::string& name() const;

      int id() const;


      #ifdef UTIL_MPI

      static void initStatic();
      #endif

   private:

      double       mass_;

      std::string  name_;

      int          id_;

   //friends:

      friend std::istream& operator>>(std::istream& in, AtomType &atomType);
      friend std::ostream& operator<<(std::ostream& out, const AtomType &atomType);

      template <class Archive> friend
      void serialize(Archive& ar, AtomType& atomType, const unsigned int version);

   };

   // Inline methods

   // Set the mass.
   inline void AtomType::setMass(double mass)
   {  mass_ = mass; }

   // Set the name string.
   inline void AtomType::setName(std::string name)
   {  name_ = name; }

   // Get the mass.
   inline double AtomType::mass() const
   {  return mass_; }

   // Get the name string.
   inline const std::string& AtomType::name() const
   {  return name_; }

   // Get the type id.
   inline int  AtomType::id() const
   {  return id_; }

   // Friend operator declarations

   std::istream& operator>>(std::istream& in, AtomType &atomType);

   std::ostream& operator<<(std::ostream& out, const AtomType &atomType);

   template <class Archive>
   void serialize(Archive& ar, AtomType& atomType, const unsigned int version)
   {
      ar & atomType.name_;
      ar & atomType.mass_;
   }

}

#ifdef UTIL_MPI
#include <util/mpi/MpiSendRecv.h>
#include <util/mpi/MpiTraits.h>
#include <mpi.h>

namespace Util
{

   template <>
   void send<DdMd::AtomType>(MPI::Comm& comm, DdMd::AtomType& data, int dest, int tag);

   template <>
   void recv<DdMd::AtomType>(MPI::Comm& comm, DdMd::AtomType& data, int source, int tag);

   template <>
   void bcast<DdMd::AtomType>(MPI::Intracomm& comm, DdMd::AtomType& data, int root);

   template <>
   class MpiTraits<DdMd::AtomType>
   {
   public:
      static MPI::Datatype type;
      static bool hasType;
   };

}
#endif

#endif