source: src/Element/periodentafel.hpp@ 47d041

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Last change on this file since 47d041 was 4ae823, checked in by Frederik Heber <heber@…>, 13 years ago

periodentafel may or may not Load internal databases in its cstor.
  • Property mode set to 100755
File size: 2.8 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;
24
25/********************************************** declarations *******************************/
26
27
28/** Periodentafel is a list of all elements sorted by their atomic number.
29 */
30class periodentafel {
31 /******* Types *********/
32 friend class periodentafelTest;
33private:
34 typedef std::map<atomicNumber_t,element*> elementSet;
35public:
36 typedef elementSet::iterator iterator;
37 typedef elementSet::const_iterator const_iterator;
38 typedef std::reverse_iterator<const_iterator> reverse_iterator;
39
40 /******* Functions *********/
41public:
42 periodentafel(const bool DoLoad = false);
43 ~periodentafel();
44
45 iterator AddElement(element * pointer);
46 size_t RemoveElement(const element * pointer);
47 size_t RemoveElement(atomicNumber_t);
48 void CleanupPeriodtable();
49 const element * FindElement(atomicNumber_t) const;
50 const element * FindElement(const std::string &shorthand) const;
51 const element * AskElement() const;
52 const element * EnterElement();
53
54 const_iterator begin() const;
55 const_iterator end() const;
56 reverse_iterator rbegin() const;
57 reverse_iterator rend() const;
58 bool Output(std::ostream * const output) const;
59 bool LoadPeriodentafel(const char * const path);
60 bool StorePeriodentafel(const char * const path) const;
61
62 bool operator==(const periodentafel &other) const;
63
64 bool operator!=(const periodentafel &other) const {
65 return !(*this == other);
66 }
67
68private:
69 friend class boost::serialization::access;
70 // serialization
71 template<class Archive>
72 void serialize(Archive & ar, const unsigned int version)
73 {
74 ar & boost::serialization::make_array<char>(header1, MAXSTRINGSIZE);
75 ar & boost::serialization::make_array<char>(header2, MAXSTRINGSIZE);
76 ar & elements;
77 }
78
79 void ScanPeriodentafel();
80 bool LoadColorDatabase(std::istream &input);
81 bool LoadElementsDatabase(std::istream &input);
82 bool LoadElectronegativityDatabase(std::istream &input);
83 bool LoadValenceDatabase(std::istream &input);
84 bool LoadOrbitalsDatabase(std::istream &input);
85 bool LoadHBondAngleDatabase(std::istream &input);
86 bool LoadHBondLengthsDatabase(std::istream &input);
87
88 /******* Variables *********/
89private:
90 char header1[MAXSTRINGSIZE]; //!< store first header line
91 char header2[MAXSTRINGSIZE]; //!< store second header line
92
93 elementSet elements;
94};
95
96#endif /*PERIODENTAFEL_HPP_*/
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