BALL 1.5.0
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MOPACOutputFile.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_FORMAT_MOPACOUTPUTFILE_H
6#define BALL_FORMAT_MOPACOUTPUTFILE_H
7
8#ifndef BALL_COMMON_GLOBAL_H
9# include <BALL/COMMON/global.h>
10#endif
11
12#ifndef BALL_FORMAT_GENERICMOLFILE_H
14#endif
15
16#ifndef BALL_KERNEL_ATOMCONTAINER_H
18#endif
19
20#ifndef BALL_DATATYPE_STRING_H
21# include <BALL/DATATYPE/string.h>
22#endif
23
24namespace BALL
25{
32 : public GenericMolFile
33 {
34 public:
38
42
46 MOPACOutputFile(const String& filename,
47 File::OpenMode open_mode = std::ios::in);
48
52
56
57 // TODO
62// virtual bool write(const Molecule& molecule);
63
64 // TODO
69// virtual bool write(const System& system);
70
74 virtual Molecule* read();
75
78 virtual bool read(System& system);
79
81
82 virtual void clear();
83
84 protected:
85 void addAtom_(const String& line, Molecule* mol);
86
87 std::vector<Atom*> atoms_;
88 std::map<String, Size> type_counts_;
89 };
90}
91#endif // BALL_FORMAT_MOPACOUTPUTFILE_H
92
93
std::vector< Atom * > atoms_
virtual bool read(System &system)
MOPACOutputFile(const String &filename, File::OpenMode open_mode=std::ios::in)
std::map< String, Size > type_counts_
void addAtom_(const String &line, Molecule *mol)
virtual ~MOPACOutputFile()
virtual void clear()
virtual Molecule * read()
std::ios::openmode OpenMode
Definition file.h:165
#define BALL_EXPORT