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
13 # include <BALL/MATHS/simpleBox3.h>
14 #endif
15 
16 namespace 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
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::HINFile::box_
SimpleBox3 box_
Definition: HINFile.h:114
BALL::Molecule
Definition: molecule.h:31
BALL::System
Definition: KERNEL/system.h:40
simpleBox3.h
BALL::Atom
Definition: atom.h:90
BALL::GenericMolFile
Definition: genericMolFile.h:58
BALL::String
Definition: string.h:57
BALL::HINFile::write
virtual bool write(const System &system)
BALL
Definition: constants.h:13
BALL::HINFile::initRead_
virtual void initRead_()
Initialize temperature and box dimensions prior to reading a system.
BALL::HINFile::write
virtual bool write(const Molecule &molecule)
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition: file.h:165
BALL_SIZE_TYPE
BALL::HINFile::~HINFile
virtual ~HINFile()
BALL::HINFile
Definition: HINFile.h:31
BALL::HINFile::getPeriodicBoundary
SimpleBox3 getPeriodicBoundary() const
BALL::HINFile::read
virtual Molecule * read()
BALL::HINFile::read
virtual bool read(System &system)
BALL::HINFile::HINFile
HINFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::HINFile::writeAtom_
void writeAtom_(const Atom &atom, Size number, Size atom_offset)
BALL::HINFile::hasPeriodicBoundary
bool hasPeriodicBoundary() const
BALL::HINFile::getTemperature
float getTemperature() const
BALL::TSimpleBox3< float >
genericMolFile.h
BALL::HINFile::HINFile
HINFile()
BALL::HINFile::temperature_
float temperature_
Definition: HINFile.h:119