source: src/MoleculeListClass.hpp@ fae462

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Last change on this file since fae462 was dcbb5d, checked in by Frederik Heber <heber@…>, 12 years ago

REFACTOR: Replaced SortIndex by a distinct class to allow replacement.

  • Property mode set to 100644
File size: 1.4 KB
Line 
1/*
2 * MoleculeListClass.hpp
3 *
4 * Created on: Oct 20, 2011
5 * Author: heber
6 */
7
8#ifndef MOLECULELISTCLASS_HPP_
9#define MOLECULELISTCLASS_HPP_
10
11#ifdef HAVE_CONFIG_H
12#include <config.h>
13#endif
14
15#include <iosfwd>
16#include <list>
17#include <map>
18#include <string>
19
20#include "CodePatterns/Observer/Observable.hpp"
21#include "CodePatterns/Observer/ObservedIterator.hpp"
22#include "CodePatterns/Cacheable.hpp"
23
24#include "Parser/ParserTypes.hpp"
25#include "types.hpp"
26
27class molecule;
28class periodentafel;
29class SortIndex_t;
30class World;
31
32typedef std::list<molecule *> MoleculeList;
33typedef std::pair<MoleculeList::iterator, bool> MoleculeListTest;
34
35
36/** A list of \a molecule classes.
37 */
38class MoleculeListClass : public Observable
39{
40public:
41 MoleculeList ListOfMolecules; //!< List of the contained molecules
42 int MaxIndex;
43
44 MoleculeListClass(World *world);
45 ~MoleculeListClass();
46
47 bool AddHydrogenCorrection(std::string &path);
48 bool StoreForcesFile(std::string &path, const SortIndex_t &SortIndex);
49 void insert(molecule *mol);
50 void erase(molecule *mol);
51 molecule * ReturnIndex(int index);
52 bool OutputConfigForListOfFragments(std::string &prefix, ParserTypes type);
53 int NumberOfActiveMolecules();
54 void Enumerate(std::ostream *out);
55 void Output(std::ostream *out);
56 int CountAllAtoms() const;
57
58private:
59 World *world; //!< The world this List belongs to. Needed to avoid deadlocks in the destructor
60};
61
62#endif /* MOLECULELISTCLASS_HPP_ */
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