source: src/MoleculeListClass.hpp@ 851be8

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Last change on this file since 851be8 was 42127c, checked in by Frederik Heber <heber@…>, 14 years ago

Extracted definition of MoleculeListClass and put into own header module.
  • Property mode set to 100644
File size: 1.6 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 <string>
18
19#include "CodePatterns/Observer.hpp"
20#include "CodePatterns/ObservedIterator.hpp"
21#include "CodePatterns/Cacheable.hpp"
22
23class molecule;
24class periodentafel;
25class World;
26
27typedef std::list<molecule *> MoleculeList;
28typedef std::pair<MoleculeList::iterator, bool> MoleculeListTest;
29
30
31/** A list of \a molecule classes.
32 */
33class MoleculeListClass : public Observable
34{
35public:
36 MoleculeList ListOfMolecules; //!< List of the contained molecules
37 int MaxIndex;
38
39 MoleculeListClass(World *world);
40 ~MoleculeListClass();
41
42 bool AddHydrogenCorrection(std::string &path);
43 bool StoreForcesFile(std::string &path, int *SortIndex);
44 void insert(molecule *mol);
45 void erase(molecule *mol);
46 molecule * ReturnIndex(int index);
47 bool OutputConfigForListOfFragments(std::string &prefix, int *SortIndex);
48 int NumberOfActiveMolecules();
49 void Enumerate(std::ostream *out);
50 void Output(std::ostream *out);
51 int CountAllAtoms() const;
52
53 // Methods moved here from the menus
54 // TODO: more refactoring needed on these methods
55 void createNewMolecule(periodentafel *periode);
56 void loadFromXYZ(periodentafel *periode);
57 void setMoleculeFilename();
58 void parseXYZIntoMolecule();
59 void eraseMolecule();
60
61private:
62 World *world; //!< The world this List belongs to. Needed to avoid deadlocks in the destructor
63};
64
65#endif /* MOLECULELISTCLASS_HPP_ */
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