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.
//
#include <RDGeneral/export.h>
#pragma once
#include <map>
#include <algorithm>
#include "Seed.h"

namespace RDKit {
namespace FMCS {
class RDKIT_FMCS_EXPORT 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;
  }
};
}  // namespace FMCS
}  // namespace RDKit