rdkit/Code/GraphMol/FMCS/SeedSet.h

// $Id$
//
//  Copyright (C) 2014 Novartis Institutes for BioMedical Research
//
//   @@ 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.
//
#pragma once
#include <map>
#include <algorithm>
#include "Seed.h"

namespace RDKit
{
  namespace FMCS
  {
    class SeedSet // sorted by amount of bonds
    {
      typedef std::list<Seed> ValueSet;
      ValueSet            Seeds;
      Seed                EmptySeed;
    public:
      typedef Seed        Value;
      typedef ValueSet::iterator       iterator;
      typedef ValueSet::const_iterator const_iterator;

    public:
      void        clear() { Seeds.clear(); }
      void        erase(iterator where) { Seeds.erase(where); }
      size_t      size () { return Seeds.size (); }  // for statistics only
      bool        empty() { return Seeds.empty(); }
      iterator    begin() { return Seeds.begin(); }
      iterator    end  () { return Seeds.end  (); }
      Value&      front() { return Seeds.front(); }
      const_iterator begin()const { return Seeds.begin(); }
      const_iterator end  ()const { return Seeds.end  (); }
      const Value&   front()const { return Seeds.front(); }

      Value& push_back(const Value& seed) { Seeds.push_back(seed); return Seeds.back();}
      Value& add(const Value& seed)
      {
        iterator where;
        for(where = Seeds.begin(); where != Seeds.end(); where++) // find position in sorted list
          if(where->getNumBonds() < seed.getNumBonds())
            break;
        iterator it = Seeds.insert(where, EmptySeed);
        Value& val = *it;
        val.setMoleculeFragment(seed);

        return val;
      }
    };
  }
}