Faunus::XTCWriter Class Reference

Writes frames into an XTC file (GROMACS compressed trajectory file format). More...

#include <io.h>

Public Member Functions
	XTCWriter (const std::string &filename)
void	write (const TrajectoryFrame &frame)
	Writes a frame into the file. More...
void	writeNext (const TrajectoryFrame &frame)
	Writes a next frame into the file using own automatic counter for step and timestamp. More...
template<RequirePointIterator begin_iterator, typename end_iterator >
void	writeNext (const Point &box, begin_iterator coordinates_begin, end_iterator coordinates_end)
	Writes a next frame into the file using own automatic counter for step and timestamp. More...

Public Attributes
const std::string	filename
	name of the trajectory file, mainly for error reporting

Protected Member Functions
void	writeFrame ()
	Actual wrapper around C function that writes the current frame into xtc_frame. More...
void	writeFrameAt (int step, float time)
	Actual wrapper around C function that writes the current frame into xtc_frame overriding step and timestamp. More...

Detailed Description

Writes frames into an XTC file (GROMACS compressed trajectory file format).

It is a wrapper around C function calls.

The frames can be provided as a TrajectoryFrame structure or as a list of positions in an input iterator. The class is responsible for I/O operations, not data conversion.

Constructor & Destructor Documentation

XTCWriter()

Faunus::XTCWriter::XTCWriter ( const std::string &  filename )

explicit

Parameters

filename

a name of the XTC file to open

Member Function Documentation

write()

void Faunus::XTCWriter::write

(

const TrajectoryFrame &

frame

)

Writes a frame into the file.

Parameters

[in]

frame

frame to be written

Exceptions

std::runtime_error

when other I/O error occures

writeFrame()

void Faunus::XTCWriter::writeFrame ( )

protected

Actual wrapper around C function that writes the current frame into xtc_frame.

Exceptions

std::runtime_error

when other I/O error occures

writeFrameAt()

void Faunus::XTCWriter::writeFrameAt ( int  step, float  time  )

protected

Actual wrapper around C function that writes the current frame into xtc_frame overriding step and timestamp.

Exceptions

std::runtime_error

when other I/O error occures

writeNext() [1/2]

void Faunus::XTCWriter::writeNext

(

const TrajectoryFrame &

frame

)

Writes a next frame into the file using own automatic counter for step and timestamp.

The corresponding values in the frame are ignored.

Parameters

[in]

frame

frame to be written

Exceptions

std::runtime_error

when other I/O error occures

writeNext() [2/2]

template<RequirePointIterator begin_iterator, typename end_iterator >

void Faunus::XTCWriter::writeNext ( const Point &  box, begin_iterator  coordinates_begin, end_iterator  coordinates_end  )

inline

Writes a next frame into the file using own automatic counter for step and timestamp.

Template Parameters

begin_iterator
end_iterator

Parameters

[in]	box	dimensions of the cubic box (xyz)
[in]	coordinates_begin	input iterator with coordinates (not particles)
[in]	coordinates_end	input iterator's end

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The documentation for this class was generated from the following files:

• src/io.h
• src/io.cpp