output.h File Reference

#include <cstdint>
#include "gromacs/utility/basedefinitions.h"

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Description

This file declares functions for pull output writing.

Author

Berk Hess

Functions
void	init_pull_output_files (pull_t *pull, int nfile, const t_filenm fnm[], const gmx_output_env_t *oenv, gmx::StartingBehavior startingBehavior)
	Set up and open the pull output files, when requested. More...
void	pull_print_output (pull_t *pull, int64_t step, double time)
	Print the pull output (x and/or f) More...
void	initPullHistory (pull_t *pull, ObservablesHistory *observablesHistory)
	Allocate and initialize pull work history (for average pull output) and set it in a pull work struct. More...

Function Documentation

void init_pull_output_files	(	pull_t *	pull,
		int	nfile,
		const t_filenm	fnm[],
		const gmx_output_env_t *	oenv,
		gmx::StartingBehavior	startingBehavior
	)

Set up and open the pull output files, when requested.

NOTE: This should only be called on the main rank and only when doing dynamics (e.g. not with energy minimization).

Parameters

pull	The pull work data struct
nfile	Number of files.
fnm	Standard filename struct.
oenv	Output options.
startingBehavior	Describes whether this is a restart appending to output files

void initPullHistory	(	pull_t *	pull,
		ObservablesHistory *	observablesHistory
	)

Allocate and initialize pull work history (for average pull output) and set it in a pull work struct.

Parameters

pull	The pull work struct
observablesHistory	Container of history data, e.g., pull history.

void pull_print_output	(	pull_t *	pull,
		int64_t	step,
		double	time
	)

Print the pull output (x and/or f)

Parameters

pull	The pull data structure.
step	Time step number.
time	Time.