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SeedSet.h
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//
// 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
Seed.h
RDKit::FMCS::SeedSet
Definition SeedSet.h:18
RDKit::FMCS::SeedSet::end
iterator end()
Definition SeedSet.h:36
RDKit::FMCS::SeedSet::iterator
ValueSet::iterator iterator
Definition SeedSet.h:25
RDKit::FMCS::SeedSet::add
Value & add(const Value &seed)
Definition SeedSet.h:46
RDKit::FMCS::SeedSet::begin
iterator begin()
Definition SeedSet.h:35
RDKit::FMCS::SeedSet::size
size_t size()
Definition SeedSet.h:31
RDKit::FMCS::SeedSet::Value
Seed Value
Definition SeedSet.h:24
RDKit::FMCS::SeedSet::begin
const_iterator begin() const
Definition SeedSet.h:38
RDKit::FMCS::SeedSet::push_back
Value & push_back(const Value &seed)
Definition SeedSet.h:42
RDKit::FMCS::SeedSet::const_iterator
ValueSet::const_iterator const_iterator
Definition SeedSet.h:26
RDKit::FMCS::SeedSet::front
Value & front()
Definition SeedSet.h:37
RDKit::FMCS::SeedSet::erase
void erase(iterator where)
Definition SeedSet.h:30
RDKit::FMCS::SeedSet::front
const Value & front() const
Definition SeedSet.h:40
RDKit::FMCS::SeedSet::empty
bool empty()
Definition SeedSet.h:34
RDKit::FMCS::SeedSet::clear
void clear()
Definition SeedSet.h:29
RDKit::FMCS::SeedSet::end
const_iterator end() const
Definition SeedSet.h:39
RDKit::FMCS::Seed
Definition Seed.h:61
RDKit::FMCS::Seed::setMoleculeFragment
void setMoleculeFragment(const Seed &src)
Definition Seed.h:124
export.h
RDKIT_FMCS_EXPORT
#define RDKIT_FMCS_EXPORT
Definition export.h:169
RDKit::FMCS
Definition Composition2N.h:13
RDKit
Std stuff.
Definition Abbreviations.h:19