source: src/Formula.hpp@ 6f43ab

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Last change on this file since 6f43ab was 6f43ab, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added a class that allow simple handling of molecules formulas
  • Property mode set to 100644
File size: 2.8 KB
Line 
1/*
2 * Formula.hpp
3 *
4 * Created on: Jul 21, 2010
5 * Author: crueger
6 */
7
8#ifndef FORMULA_HPP_
9#define FORMULA_HPP_
10
11#include <vector>
12#include <iosfwd>
13#include <iterator>
14
15#include "types.hpp"
16
17class element;
18
19class Formula
20{
21public:
22 typedef element* key_type;
23 typedef unsigned int mapped_type;
24 typedef std::pair<key_type, mapped_type> value_type;
25 typedef std::vector<unsigned int> set_t;
26
27 template <class result_type>
28 class _iterator : public std::iterator <std::bidirectional_iterator_tag,
29 result_type>
30 {
31 public:
32 _iterator(set_t&);
33 _iterator(set_t&,size_t);
34 ~_iterator();
35 _iterator &operator=(const _iterator &);
36 bool operator==(const _iterator&);
37 bool operator!=(const _iterator&);
38 _iterator operator++();
39 _iterator operator++(int);
40 _iterator operator--();
41 _iterator operator--(int);
42 result_type operator*();
43 result_type *operator->();
44 private:
45 set_t *set;
46 size_t pos; // cannot use an iterator, because we need a position to access the element
47 };
48
49 typedef _iterator<value_type> iterator;
50 typedef _iterator<const value_type> const_iterator;
51 typedef std::reverse_iterator<iterator> reverse_iterator;
52 typedef std::reverse_iterator<const_iterator> const_reverse_iterator;
53
54 Formula();
55 Formula(const Formula&);
56 virtual ~Formula();
57
58 Formula &operator=(const Formula&);
59
60 std::string toString() const;
61 bool checkOut(std::ostream*) const;
62
63 unsigned int getElementCount();
64 bool hasElement(const element*) const;
65 bool hasElement(atomicNumber_t) const;
66 bool hasElement(const std::string&) const;
67
68 void operator+=(const element*);
69 void operator+=(atomicNumber_t);
70 void operator+=(const std::string&);
71
72 void operator-=(const element*);
73 void operator-=(atomicNumber_t);
74 void operator-=(const std::string&);
75
76 // only const versions, because someone might try to increment a previously
77 // not set element
78 const unsigned int &operator[](const element*) const;
79 const unsigned int &operator[](atomicNumber_t) const;
80 const unsigned int &operator[](std::string) const;
81
82 bool operator==(const Formula&) const;
83 bool operator!=(const Formula&) const;
84
85 iterator begin();
86 const_iterator begin() const;
87 iterator end();
88 const_iterator end() const;
89
90 reverse_iterator rbegin();
91 const_reverse_iterator rbegin() const;
92 reverse_iterator rend();
93 const_reverse_iterator rend() const;
94
95private:
96 mutable set_t elementCounts; // we might need to resize even at const places
97 unsigned int numElements;
98};
99
100std::ostream &operator<<(std::ostream&,const Formula&);
101
102#endif /* FORMULA_HPP_ */
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