source: src/Element/periodentafel.hpp@ ffa69c

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Last change on this file since ffa69c was 37ef6d, checked in by Frederik Heber <heber@…>, 11 years ago

Changed element class and periodentafel to have and use functions from ion.

  • If ionization is zero, fall back to other function.
  • Property mode set to 100755
File size: 3.0 KB
Line 
1#ifndef PERIODENTAFEL_HPP_
2#define PERIODENTAFEL_HPP_
3
4/*********************************************** includes ***********************************/
5
6// include config.h
7#ifdef HAVE_CONFIG_H
8#include <config.h>
9#endif
10
11#include <iosfwd>
12#include <map>
13#include <string>
14
15#include "Helpers/defs.hpp"
16#include "types.hpp"
17
18#include "boost/serialization/array.hpp"
19#include "boost/serialization/map.hpp"
20
21/****************************************** forward declarations *****************************/
22
23class element;
24class ion;
25
26/********************************************** declarations *******************************/
27
28
29/** Periodentafel is a list of all elements sorted by their atomic number.
30 */
31class periodentafel {
32 /******* Types *********/
33 friend class periodentafelTest;
34private:
35 typedef std::map<atomicNumber_t,element*> elementSet;
36 typedef std::map<int,ion*> ionSet;
37 typedef std::map<atomicNumber_t,ionSet> IonsPerElement;
38public:
39 typedef elementSet::iterator iterator;
40 typedef elementSet::const_iterator const_iterator;
41 typedef std::reverse_iterator<const_iterator> reverse_iterator;
42
43 /******* Functions *********/
44public:
45 periodentafel(const bool DoLoad = false);
46 ~periodentafel();
47
48 iterator AddElement(element * pointer);
49 size_t RemoveElement(const element * pointer);
50 size_t RemoveElement(atomicNumber_t);
51 void CleanupPeriodtable();
52 const element * FindElement(atomicNumber_t) const;
53 const element * FindElement(atomicNumber_t, const int);
54 const element * FindElement(const std::string &shorthand) const;
55 const element * AskElement() const;
56 const element * EnterElement();
57
58 const_iterator begin() const;
59 const_iterator end() const;
60 reverse_iterator rbegin() const;
61 reverse_iterator rend() const;
62 bool Output(std::ostream * const output) const;
63 void OutputElement(std::ostream * const output, const element *elem) const;
64 bool LoadPeriodentafel(const char * const path);
65 bool StorePeriodentafel(const char * const path) const;
66
67 bool operator==(const periodentafel &other) const;
68
69 bool operator!=(const periodentafel &other) const {
70 return !(*this == other);
71 }
72
73private:
74 friend class boost::serialization::access;
75 // serialization
76 template<class Archive>
77 void serialize(Archive & ar, const unsigned int version)
78 {
79 ar & boost::serialization::make_array<char>(header1, MAXSTRINGSIZE);
80 ar & boost::serialization::make_array<char>(header2, MAXSTRINGSIZE);
81 ar & elements;
82 ar & ions;
83 }
84
85 void ScanPeriodentafel();
86 bool LoadColorDatabase(std::istream &input);
87 bool LoadElementsDatabase(std::istream &input);
88 bool LoadElectronegativityDatabase(std::istream &input);
89 bool LoadValenceDatabase(std::istream &input);
90 bool LoadOrbitalsDatabase(std::istream &input);
91 bool LoadHBondAngleDatabase(std::istream &input);
92 bool LoadHBondLengthsDatabase(std::istream &input);
93
94 /******* Variables *********/
95private:
96 char header1[MAXSTRINGSIZE]; //!< store first header line
97 char header2[MAXSTRINGSIZE]; //!< store second header line
98
99 elementSet elements;
100 IonsPerElement ions;
101};
102
103#endif /*PERIODENTAFEL_HPP_*/
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