source: src/periodentafel.hpp@ 796aa6

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Last change on this file since 796aa6 was 389cc8, checked in by Tillmann Crueger <crueger@…>, 14 years ago

Used the formual class instead of single variables inside molecule
  • Property mode set to 100755
File size: 2.1 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 "unittests/periodentafelTest.hpp"
16#include "defs.hpp"
17#include "types.hpp"
18
19/****************************************** forward declarations *****************************/
20
21class element;
22
23/********************************************** declarations *******************************/
24
25
26/** Periodentafel is a list of all elements sorted by their atomic number.
27 */
28class periodentafel {
29 /******* Types *********/
30 friend class periodentafelTest;
31 private:
32 typedef std::map<atomicNumber_t,element*> elementSet;
33 public:
34 typedef elementSet::iterator iterator;
35 typedef elementSet::const_iterator const_iterator;
36 typedef std::reverse_iterator<const_iterator> reverse_iterator;
37 public:
38
39 char header1[MAXSTRINGSIZE]; //!< store first header line
40 char header2[MAXSTRINGSIZE]; //!< store second header line
41
42 periodentafel();
43 ~periodentafel();
44
45 iterator AddElement(element * const pointer);
46 size_t RemoveElement(element * const pointer);
47 size_t RemoveElement(atomicNumber_t);
48 void CleanupPeriodtable();
49 element * const FindElement(atomicNumber_t) const;
50 element * const FindElement(const std::string &shorthand) const;
51 element * const AskElement() const;
52 element * const EnterElement();
53
54 const_iterator begin();
55 const_iterator end();
56 reverse_iterator rbegin();
57 reverse_iterator rend();
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 private:
63
64 bool LoadElementsDatabase(std::istream *input);
65 bool LoadValenceDatabase(std::istream *input);
66 bool LoadOrbitalsDatabase(std::istream *input);
67 bool LoadHBondAngleDatabase(std::istream *input);
68 bool LoadHBondLengthsDatabase(std::istream *input);
69
70 elementSet elements;
71};
72
73
74#endif /*PERIODENTAFEL_HPP_*/
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