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Functions
output.h File Reference
#include "gromacs/utility/basedefinitions.h"
+ Include dependency graph for output.h:

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 master rank and only when doing dynamics (e.g. not with energy minimization).

Parameters
pullThe pull work data struct
nfileNumber of files.
fnmStandard filename struct.
oenvOutput options.
startingBehaviorDescribes 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
pullThe pull work struct
observablesHistoryContainer 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
pullThe pull data structure.
stepTime step number.
timeTime.