PairSelector.h

#ifndef MCMD_PAIR_SELECTOR_H
#define MCMD_PAIR_SELECTOR_H

#include <util/global.h>
#include <iostream>

namespace McMd
{

   class Atom;

   class PairSelector
   {

   public:

      enum PairType{INTRA, INTER, ALL};

      PairSelector();

      void setAvoidDoubleCounting(bool avoidDoubleCounting);

      bool match(const Atom& atom1, const Atom& atom2) const;

      PairType pairType() const;

      int atom1TypeId() const;

      int atom2TypeId() const;

      #ifdef UTIL_MPI

      static void commitMpiType();

      #endif

   private:

      PairType pairType_;

      int      atom1TypeId_;

      int      atom2TypeId_;

      bool     avoidDoubleCounting_;

   //friends:

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

      template <class Archive> friend
      void serialize(Archive& ar, PairSelector& selector, const unsigned int version);
   }; 

   /*
   * Return value of pair type.
   */
   inline PairSelector::PairType PairSelector::pairType() const
   {  return pairType_; }

   /*
   * Return value of type Id for atom 1 (-1 means accept all types).
   */
   inline int PairSelector::atom1TypeId() const
   {  return atom1TypeId_; }

   /*
   * Return value of type Id for atom 2 (-1 means accept all types).
   */
   inline int PairSelector::atom2TypeId() const
   {  return atom2TypeId_; }

   // Iostream operator declarations

   std::istream& operator>>(std::istream& in, PairSelector& selector);

   std::ostream& operator<<(std::ostream& out, const PairSelector& selector);

   template <class Archive>
   void serialize(Archive& ar, PairSelector& selector, const unsigned int version)
   {
      ar & selector.pairType_;
      ar & selector.atom1TypeId_;
      ar & selector.atom2TypeId_;
   }

   std::istream& operator>>(std::istream& in, PairSelector::PairType& type);

   std::ostream& operator<<(std::ostream& out, const PairSelector::PairType& type);

   template <class Archive>
   void serialize(Archive& ar, PairSelector::PairType& type, const unsigned int version)
   {  serializeEnum(ar, type, version); }

} 

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

namespace Util{

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

   template <>
   class MpiTraits< McMd::PairSelector::PairType>
   {  
   public:  
      static MPI::Datatype type;     
      static bool hasType;           
   };

}
#endif

#endif