source: src/periodentafel.hpp@ d766b5

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Last change on this file since d766b5 was e4fe8d, checked in by Frederik Heber <heber@…>, 14 years ago

Moved defs.?pp to subdir (and library) Helpers.

  • hence, include had to be changed to Helpers/defs.hpp
  • and Makefile.am and Helpers/Makefile.am adapted
  • also in LinearAlgebra where MYEPSILON appears we have added the above include
  • Property mode set to 100755
File size: 2.1 KB
RevLine 
[68cb0f]1#ifndef PERIODENTAFEL_HPP_
2#define PERIODENTAFEL_HPP_
3
[f66195]4/*********************************************** includes ***********************************/
5
[68cb0f]6// include config.h
7#ifdef HAVE_CONFIG_H
8#include <config.h>
9#endif
10
[986ed3]11#include <iosfwd>
[ead4e6]12#include <map>
[f308e6]13#include <string>
[68cb0f]14
[4eb4fe]15#include "unittests/periodentafelTest.hpp"
[e4fe8d]16#include "Helpers/defs.hpp"
[ead4e6]17#include "types.hpp"
[68cb0f]18
[f66195]19/****************************************** forward declarations *****************************/
20
21class element;
22
23/********************************************** declarations *******************************/
[6ac7ee]24
[68cb0f]25
26/** Periodentafel is a list of all elements sorted by their atomic number.
27 */
28class periodentafel {
[ead4e6]29 /******* Types *********/
[4eb4fe]30 friend class periodentafelTest;
[ead4e6]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;
[042f82]37 public:
[ead4e6]38
[042f82]39 char header1[MAXSTRINGSIZE]; //!< store first header line
40 char header2[MAXSTRINGSIZE]; //!< store second header line
[6ac7ee]41
[042f82]42 periodentafel();
43 ~periodentafel();
[6ac7ee]44
[e5c0a1]45 iterator AddElement(element * pointer);
46 size_t RemoveElement(const element * pointer);
[61745cc]47 size_t RemoveElement(atomicNumber_t);
[ead4e6]48 void CleanupPeriodtable();
[e5c0a1]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;
[ead4e6]58 bool Output(std::ostream * const output) const;
[fb73b8]59 bool LoadPeriodentafel(const char * const path);
60 bool StorePeriodentafel(const char * const path) const;
[6ac7ee]61
[042f82]62 private:
[4eb4fe]63
[e5c0a1]64 bool LoadElementsDatabase(std::istream &input);
[4eb4fe]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
[ead4e6]70 elementSet elements;
[68cb0f]71};
72
73
74#endif /*PERIODENTAFEL_HPP_*/
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