/usr/include/gromacs/fileio/mdoutf.h is in libgromacs-dev 5.1.2-1ubuntu1.
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* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 2013,2014, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
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#ifndef GMX_FILEIO_MDOUTF_H
#define GMX_FILEIO_MDOUTF_H
#include <stdio.h>
#include "gromacs/fileio/enxio.h"
#include "gromacs/fileio/filenm.h"
#include "gromacs/legacyheaders/network.h"
#include "gromacs/legacyheaders/types/inputrec.h"
#include "gromacs/legacyheaders/types/oenv.h"
#include "gromacs/math/vectypes.h"
#include "gromacs/timing/wallcycle.h"
#include "gromacs/utility/basedefinitions.h"
#ifdef __cplusplus
extern "C" {
#endif
struct gmx_mtop_t;
typedef struct gmx_mdoutf *gmx_mdoutf_t;
/*! \brief Allocate and initialize object to manager trajectory writing output
*
* Returns a pointer to a data structure with all output file pointers
* and names required by mdrun.
*/
gmx_mdoutf_t init_mdoutf(FILE *fplog,
int nfile,
const t_filenm fnm[],
int mdrun_flags,
const t_commrec *cr,
const t_inputrec *ir,
struct gmx_mtop_t *mtop,
const output_env_t oenv,
gmx_wallcycle_t wcycle);
/*! \brief Getter for file pointer */
FILE *mdoutf_get_fp_field(gmx_mdoutf_t of);
/*! \brief Getter for file pointer */
ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
/*! \brief Getter for file pointer */
FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
/*! \brief Getter for wallcycle timer */
gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
/*! \brief Close TNG files if they are open.
*
* This also measures the time it takes to close the TNG
* files.
*/
void mdoutf_tng_close(gmx_mdoutf_t of);
/*! \brief Close all open output files and free the of pointer */
void done_mdoutf(gmx_mdoutf_t of);
/*! \brief Routine that writes trajectory-like frames.
*
* Writes data to trn, xtc and/or checkpoint. What is written is
* determined by the mdof_flags defined below. Data is collected to
* the master node only when necessary.
*/
void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
gmx_mdoutf_t of,
int mdof_flags,
struct gmx_mtop_t *top_global,
gmx_int64_t step, double t,
t_state *state_local, t_state *state_global,
rvec *f_local, rvec *f_global);
#define MDOF_X (1<<0)
#define MDOF_V (1<<1)
#define MDOF_F (1<<2)
#define MDOF_X_COMPRESSED (1<<3)
#define MDOF_CPT (1<<4)
#define MDOF_IMD (1<<5)
#ifdef __cplusplus
}
#endif
#endif /* GMX_FILEIO_MDOUTF_H */
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