ReactionPickler.h

Go to the documentation of this file.

//
//  Copyright (C) 2009 Greg Landrum
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//
#ifndef _RD_RXNPICKLE_H_2JUNE2009_
#define _RD_RXNPICKLE_H_2JUNE2009_

// Std stuff
#include <iostream>
#include <string>
#include <exception>
#ifdef WIN32
#include <ios>
#endif

namespace RDKit{
  class ChemicalReaction;

  //! used to indicate exceptions whilst pickling (serializing) reactions
  class ReactionPicklerException : public std::exception {
    public :
      ReactionPicklerException(const char *msg) : _msg(msg) {};
      ReactionPicklerException(const std::string msg) : _msg(msg) {};
      const char *message () const { return _msg.c_str(); };
      ~ReactionPicklerException () throw () {};
    
    private :
      std::string _msg;
  };

  //! handles pickling (serializing) reactions
  class ReactionPickler{
  public:
    static const boost::int32_t versionMajor,versionMinor,versionPatch; //!< mark the pickle version
    static const boost::int32_t endianId;  //! mark the endian-ness of the pickle

    //! the pickle format is tagged using these tags:
    //! NOTE: if you add to this list, be sure to put new entries AT THE BOTTOM, otherwise
    //! you will break old pickles.
    typedef enum {
      VERSION=10000,
      BEGINREACTANTS,
      ENDREACTANTS,
      BEGINPRODUCTS,
      ENDPRODUCTS,
      ENDREACTION,
    } Tags;

    //! pickles a reaction and sends the results to stream \c ss
    static void pickleReaction(const ChemicalReaction *rxn,std::ostream &ss);
    static void pickleReaction(const ChemicalReaction &rxn,std::ostream &ss) {
      ReactionPickler::pickleReaction(&rxn,ss);
    };
    //! pickles a reaction and adds the results to string \c res
    static void pickleReaction(const ChemicalReaction *rxn,std::string &res);
    static void pickleReaction(const ChemicalReaction &rxn,std::string &res) {
      ReactionPickler::pickleReaction(&rxn,res);
    };

    //! constructs a reaction from a pickle stored in a string
    static void reactionFromPickle(const std::string &pickle,ChemicalReaction *rxn);
    static void reactionFromPickle(const std::string &pickle,ChemicalReaction &rxn) {
      ReactionPickler::reactionFromPickle(pickle,&rxn);
    };

    //! constructs a reaction from a pickle stored in a stream
    static void reactionFromPickle(std::istream &ss,ChemicalReaction *rxn);
    static void reactionFromPickle(std::istream &ss,ChemicalReaction &rxn) {
      ReactionPickler::reactionFromPickle(ss,&rxn);
    };
  private:
    //! do the actual work of pickling a reaction
    static void _pickle(const ChemicalReaction *rxn,std::ostream &ss);

    //! do the actual work of de-pickling a reaction
    static void _depickle(std::istream &ss,ChemicalReaction *rxn, int version);

  };  
  
};


#endif