source: src/AtomIdSet.hpp@ 8453b3

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Last change on this file since 8453b3 was 6aad6f, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: molecule::containsAtom() is now const and has const param, added AtomIdSet::contains().

  • AtomIdSet::contains() is predicate to whether id is contained, added unit test function.
  • also added molecule::containsAtom() on atomic id only.
  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * AtomIdSet.hpp
3 *
4 * Created on: Feb 21, 2012
5 * Author: heber
6 */
7
8#ifndef ATOMIDSET_HPP_
9#define ATOMIDSET_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <boost/iterator/transform_iterator.hpp>
18
19#include <set>
20#include <vector>
21
22#include "types.hpp"
23
24class atom;
25struct FromIdToAtom :
26 public std::unary_function<atom *, atomId_t>
27{
28 atom * operator()(atomId_t id) const;
29};
30
31/** AtomIdSet is a set of atomic ids that however behave as a set of atoms.
32 *
33 * This class represents an iterable set of atoms that is however only stored as
34 * ids internally.
35 */
36class AtomIdSet
37{
38public:
39 typedef std::set<atomId_t> atomIdSet;
40 typedef boost::transform_iterator<FromIdToAtom, atomIdSet::iterator, atom *, atomId_t> iterator;
41 typedef boost::transform_iterator<FromIdToAtom, atomIdSet::const_iterator, const atom *, atomId_t const &> const_iterator;
42
43 AtomIdSet(const atomIdSet &_atoms);
44 AtomIdSet(const std::vector<atom *> &_atoms);
45 AtomIdSet();
46 ~AtomIdSet();
47
48 iterator begin();
49 const_iterator begin() const;
50 iterator end();
51 const_iterator end() const;
52 bool empty() const;
53 size_t size() const;
54 bool contains(const atom * const key) const;
55 bool contains(const atomId_t &id) const;
56 const_iterator find(const atom * const key) const;
57 const_iterator find(const atomId_t &id) const;
58 std::pair<iterator, bool> insert(const atom * const key);
59 std::pair<iterator, bool> insert(const atomId_t &id);
60 const_iterator erase(const_iterator &loc);
61 const_iterator erase(const atom * const key);
62 const_iterator erase(const atomId_t &id);
63
64 /** Getter for internal set of atoms.
65 *
66 * @return set of atomic ids
67 */
68 const atomIdSet & getAtomIds() const {
69 return atoms;
70 }
71
72private:
73 //!> internal atoms stored by their ids
74 atomIdSet atoms;
75};
76
77
78#endif /* ATOMIDSET_HPP_ */
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