BALL 1.5.0
HINFile.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4
5#ifndef BALL_FORMAT_HINFILE_H
6#define BALL_FORMAT_HINFILE_H
7
8#ifndef BALL_FORMAT_GENERICMOLFILE_H
10#endif
11
12#ifndef BALL_MATHS_SIMPLEBOX3_H
14#endif
15
16namespace BALL
17{
30 : public GenericMolFile
31 {
32 public:
33
37
41
45 HINFile(const String& filename, File::OpenMode open_mode = std::ios::in);
46
49 virtual ~HINFile();
50
52
55
59 const HINFile& operator = (const HINFile& rhs);
60
62
65
70 virtual bool write(const Molecule& molecule);
71
76 virtual bool write(const System& system);
77
81 virtual Molecule* read();
82
85 virtual bool read(System& system);
86
88
91
94 bool hasPeriodicBoundary() const;
95
101
108 float getTemperature() const;
109
111
112 protected:
113
115
117 virtual void initRead_();
118
120
121 void writeAtom_(const Atom& atom, Size number, Size atom_offset);
122 };
123} // namespace BALL
124
125#endif // BALL_FORMAT_HINFILE_H
Definition: constants.h:13
virtual bool read(System &system)
void writeAtom_(const Atom &atom, Size number, Size atom_offset)
virtual bool write(const Molecule &molecule)
virtual Molecule * read()
virtual ~HINFile()
float getTemperature() const
SimpleBox3 getPeriodicBoundary() const
bool hasPeriodicBoundary() const
SimpleBox3 box_
Definition: HINFile.h:114
float temperature_
Definition: HINFile.h:119
virtual void initRead_()
Initialize temperature and box dimensions prior to reading a system.
virtual bool write(const System &system)
HINFile(const String &filename, File::OpenMode open_mode=std::ios::in)
std::ios::openmode OpenMode
Definition: file.h:165
#define BALL_EXPORT
Definition: COMMON/global.h:50