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// $Id$
//
// 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
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