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;
            }
        };

    }
}