BALL 1.5.0
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MOPACInputFile.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_FORMAT_MOPACINPUTFILE_H
6#define BALL_FORMAT_MOPACINPUTFILE_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 MOPACInputFile(const String& filename,
47 File::OpenMode open_mode = std::ios::in);
48
51 virtual ~MOPACInputFile();
52
56
67 virtual bool write(const Molecule& molecule);
68
80 virtual bool write(const System& system);
81
82 // TODO:
86// virtual Molecule* read();
87
88 // TODO:
91// virtual bool read(System& system);
92
94
95 protected:
96 void writeHeader_(const AtomContainer& ac);
97 void writeAtoms_(const AtomContainer& ac);
98
100 };
101}
102#endif // BALL_FORMAT_MOPACINPUTFILE_H
103
void writeAtoms_(const AtomContainer &ac)
virtual bool write(const Molecule &molecule)
MOPACInputFile(const String &filename, File::OpenMode open_mode=std::ios::in)
virtual ~MOPACInputFile()
void writeHeader_(const AtomContainer &ac)
virtual bool write(const System &system)
std::ios::openmode OpenMode
Definition file.h:165
#define BALL_EXPORT