Loading...
Searching...
No Matches
HINFile.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_FORMAT_HINFILE_H
#define BALL_FORMAT_HINFILE_H
#ifndef BALL_FORMAT_GENERICMOLFILE_H
# include <BALL/FORMAT/genericMolFile.h>
#endif
#ifndef BALL_MATHS_SIMPLEBOX3_H
# include <BALL/MATHS/simpleBox3.h>
#endif
namespace BALL
{
class BALL_EXPORT HINFile
: public GenericMolFile
{
public:
HINFile();
HINFile(const String& filename, File::OpenMode open_mode = std::ios::in);
virtual ~HINFile();
const HINFile& operator = (const HINFile& rhs);
virtual bool write(const Molecule& molecule);
virtual bool write(const System& system);
virtual Molecule* read();
virtual bool read(System& system);
bool hasPeriodicBoundary() const;
SimpleBox3 getPeriodicBoundary() const;
float getTemperature() const;
protected:
SimpleBox3 box_;
virtual void initRead_();
float temperature_;
void writeAtom_(const Atom& atom, Size number, Size atom_offset);
};
} // namespace BALL
#endif // BALL_FORMAT_HINFILE_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::Atom
Definition atom.h:90
BALL::File::OpenMode
std::ios::openmode OpenMode
Definition file.h:165
BALL::GenericMolFile::GenericMolFile
GenericMolFile()
BALL::HINFile::read
virtual bool read(System &system)
BALL::HINFile::writeAtom_
void writeAtom_(const Atom &atom, Size number, Size atom_offset)
BALL::HINFile::write
virtual bool write(const Molecule &molecule)
BALL::HINFile::read
virtual Molecule * read()
BALL::HINFile::~HINFile
virtual ~HINFile()
BALL::HINFile::getTemperature
float getTemperature() const
BALL::HINFile::getPeriodicBoundary
SimpleBox3 getPeriodicBoundary() const
BALL::HINFile::hasPeriodicBoundary
bool hasPeriodicBoundary() const
BALL::HINFile::box_
SimpleBox3 box_
Definition HINFile.h:114
BALL::HINFile::HINFile
HINFile()
BALL::HINFile::temperature_
float temperature_
Definition HINFile.h:119
BALL::HINFile::initRead_
virtual void initRead_()
Initialize temperature and box dimensions prior to reading a system.
BALL::HINFile::write
virtual bool write(const System &system)
BALL::HINFile::HINFile
HINFile(const String &filename, File::OpenMode open_mode=std::ios::in)
BALL::Molecule
Definition molecule.h:31
BALL::String
Definition string.h:57
BALL::System
Definition KERNEL/system.h:40
genericMolFile.h
BALL::SimpleBox3
TSimpleBox3< float > SimpleBox3
Definition simpleBox3.h:615
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
simpleBox3.h