source: molecuilder/src/periodentafel.hpp@ 25a549

Last change on this file since 25a549 was 06f141, checked in by Frederik Heber <heber@…>, 15 years ago

"-e <db path>" not necessary anymore.

Removed necessity of specifying path to databases (this was one check of molecuilder/test/testsuite.at which cannot be fulfilled anymore with boost::program_options)
For this to work a great number of small changes have been necessary:

class periodentafel:

  • all .db files merged into const char * arrays in elements_db.cpp
  • periodentafel rewritten:
  • FindElement(), AskElement() and EnterElement return element * const instead of const element * (i.e. the contents of the pointer is const (the element) not the pointer itself which is very vexatious (i.e. FindElement() yields const element * which can subsequently not be used for RemoveElement(), ...)
  • parsedElems is not needed anymore. Instead we operate on map elements directly
  • new unittest periodentafelTest which is made friend of periodentafel to be able to access private loading functions directly

A number of unit tests had to be changed (all that create elements during setUp() which is now unnecessary)

Some of the analysis_bonds function's signatures were changed in the process:

Finally, the respective tests are removed from molecuilder/tests/testsuite.at.
  • Property mode set to 100755
File size: 2.1 KB
RevLine 
[375dcf]1#ifndef PERIODENTAFEL_HPP_
2#define PERIODENTAFEL_HPP_
3
[17b3a5c]4/*********************************************** includes ***********************************/
5
[375dcf]6// include config.h
7#ifdef HAVE_CONFIG_H
8#include <config.h>
9#endif
10
[4dca8e]11#include <iostream>
[5dba7a]12#include <map>
13#include <iterator>
[375dcf]14
[06f141]15#include "unittests/periodentafelTest.hpp"
[4dca8e]16#include "defs.hpp"
[5dba7a]17#include "types.hpp"
[375dcf]18
[17b3a5c]19/****************************************** forward declarations *****************************/
20
21class element;
22
23/********************************************** declarations *******************************/
[e08f45]24
[375dcf]25
26/** Periodentafel is a list of all elements sorted by their atomic number.
27 */
28class periodentafel {
[5dba7a]29 /******* Types *********/
[06f141]30 friend class periodentafelTest;
[5dba7a]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;
[a048fa]37 public:
[5dba7a]38
[a048fa]39 char header1[MAXSTRINGSIZE]; //!< store first header line
40 char header2[MAXSTRINGSIZE]; //!< store second header line
[e08f45]41
[a048fa]42 periodentafel();
43 ~periodentafel();
[e08f45]44
[5dba7a]45 iterator AddElement(element * const pointer);
46 void RemoveElement(element * const pointer);
[06f141]47 void RemoveElement(atomicNumber_t);
[5dba7a]48 void CleanupPeriodtable();
[06f141]49 element * const FindElement(atomicNumber_t) const;
50 element * const FindElement(const char * const shorthand) const;
51 element * const AskElement() const;
52 element * const EnterElement();
[5dba7a]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 Checkout(std::ostream * const output, const int * const checkliste) const;
[069034]60 bool LoadPeriodentafel(const char * const path);
61 bool StorePeriodentafel(const char * const path) const;
[e08f45]62
[a048fa]63 private:
[06f141]64
65 bool LoadElementsDatabase(std::istream *input);
66 bool LoadValenceDatabase(std::istream *input);
67 bool LoadOrbitalsDatabase(std::istream *input);
68 bool LoadHBondAngleDatabase(std::istream *input);
69 bool LoadHBondLengthsDatabase(std::istream *input);
70
[5dba7a]71 elementSet elements;
[375dcf]72};
73
74
75#endif /*PERIODENTAFEL_HPP_*/
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