loos::XTCWriter Class Reference

Class for writing Gromacs XTC trajectories. More...

#include <xtcwriter.hpp>

Inheritance diagram for loos::XTCWriter:

Collaboration diagram for loos::XTCWriter:

Public Member Functions
	XTCWriter (const std::string &fname, const bool append=false)
	XTCWriter (const std::string &fname, const double dt, const uint steps_per_frame, const bool append=false)
	XTCWriter (const std::string &fname, const double dt, const uint steps_per_frame, const float precision, const bool append=false)
double	timePerStep () const
	Get the time per step.
void	timePerStep (const double dt)
	Set the time per step.
uint	stepsPerFrame () const
	How many steps per frame written.
void	stepsPerFrame (const uint s)
	Set how many steps pass per frame written.
uint	currentStep () const
	What the current output step is.
void	currentStep (const uint s)
	Sets the current output step.
void	writeFrame (const AtomicGroup &model)
	Write a frame to the trajectory.
void	writeFrame (const AtomicGroup &model, const uint step, const double time)
	Write a frame to the trajectory with explicit step and time metadata.
uint	framesWritten () const
	Total frames in output file.
Public Member Functions inherited from loos::TrajectoryWriter
	TrajectoryWriter (const std::string &fname, const bool append=false)
	Write a trajectory to a file, optionally appending.
	TrajectoryWriter (std::iostream *s, const bool append=false)
	Write a trajectory to a stream.
virtual void	setComments (const std::vector< std::string > &comments)
	Set comments in metadata (not all formats support)
virtual void	setComments (const std::string &s)
	Set comment in metadata (not all formats support)
virtual bool	hasFrameStep () const
	Can format write step on a per-frame basis?
virtual bool	hasFrameTime () const
	Can format write time on a per-frame basis?
virtual bool	hasComments () const
	Does format support comments in metadata?
bool	isAppending () const
	Returns true if appending to an existing trajectory.

Static Public Member Functions
static pTrajectoryWriter	create (const std::string &s, const bool append=false)
	Class factory function.

Additional Inherited Members
Protected Attributes inherited from loos::TrajectoryWriter
std::iostream *	stream_
std::string	_filename
bool	appending_
bool	delete_

Detailed Description

Class for writing Gromacs XTC trajectories.

This code borrows heavily from the xdrfile-1.1b library provided by Gromacs. By default, the writer will assume that the frames are evenly spaced and will use the dt and steps_per_frame variables to determine the step and timepoint for each frame. For non-uniform frame intervals, explicitly pass a step and time to writeFrame(). Note that this will NOT modify the internal counters, so you should use on form of writeFrame() or the other and not mix them. If you must, use currentStep() to update the internal step counter (and possibly timePerStep()).

Member Function Documentation

framesWritten()

uint loos::XTCWriter::framesWritten ( ) const

inlinevirtual

Total frames in output file.

For files being appended too, this includes the frames already written...

Implements loos::TrajectoryWriter.

writeFrame() [1/2]

void loos::XTCWriter::writeFrame ( const AtomicGroup & model )

virtual

Write a frame to the trajectory.

Implements loos::TrajectoryWriter.

writeFrame() [2/2]

void loos::XTCWriter::writeFrame ( const AtomicGroup & model, const uint step, const double time )

virtual

Write a frame to the trajectory with explicit step and time metadata.

Reimplemented from loos::TrajectoryWriter.

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

• src/xtcwriter.hpp
• src/xtcwriter.cpp