BALL 1.5.0
XYZFile.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_FORMAT_XYZFILE_H
6#define BALL_FORMAT_XYZFILE_H
7
8#ifndef BALL_FORMAT_GENERICMOLFILE_H
10#endif
11
12namespace BALL
13{
14 class System;
15 class Molecule;
16 class AtomContainer;
17
35 : public GenericMolFile
36 {
37 public:
38
42
46
53 XYZFile(const String& filename, File::OpenMode open_mode = std::ios::in);
54
57 virtual ~XYZFile();
58
60
63
67 virtual bool write(const AtomContainer& ac);
68
72 virtual bool write(const System& system);
73
77 virtual bool write(const Molecule& mol);
78
82 virtual bool read(System& system);
83
87 virtual Molecule* read();
88
90 const String& getComment() const { return comment_; }
91
92 private:
93 const XYZFile& operator = (const XYZFile& file);
94
95 String comment_;
96
98 };
99} // namespace BALL
100
101#endif // BALL_FORMAT_XYZFILE_H
Definition: constants.h:13
virtual Molecule * read()
virtual bool write(const Molecule &mol)
XYZFile(const String &filename, File::OpenMode open_mode=std::ios::in)
virtual bool write(const System &system)
virtual ~XYZFile()
virtual bool read(System &system)
const String & getComment() const
Definition: XYZFile.h:90
virtual bool write(const AtomContainer &ac)
std::ios::openmode OpenMode
Definition: file.h:165
#define BALL_EXPORT
Definition: COMMON/global.h:50