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35 #ifndef GMX_MDLIB_MDOUTF_H
36 #define GMX_MDLIB_MDOUTF_H
40 #include "gromacs/fileio/enxio.h"
41 #include "gromacs/fileio/filenm.h"
42 #include "gromacs/legacyheaders/network.h"
43 #include "gromacs/legacyheaders/types/inputrec.h"
44 #include "gromacs/math/vectypes.h"
45 #include "gromacs/timing/wallcycle.h"
46 #include "gromacs/utility/basedefinitions.h"
53 struct gmx_output_env_t
;
55 typedef struct gmx_mdoutf
*gmx_mdoutf_t
;
57 /*! \brief Allocate and initialize object to manager trajectory writing output
59 * Returns a pointer to a data structure with all output file pointers
60 * and names required by mdrun.
62 gmx_mdoutf_t
init_mdoutf(FILE *fplog
,
68 struct gmx_mtop_t
*mtop
,
69 const gmx_output_env_t
*oenv
,
70 gmx_wallcycle_t wcycle
);
72 /*! \brief Getter for file pointer */
73 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of
);
75 /*! \brief Getter for file pointer */
76 ener_file_t
mdoutf_get_fp_ene(gmx_mdoutf_t of
);
78 /*! \brief Getter for file pointer */
79 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of
);
81 /*! \brief Getter for wallcycle timer */
82 gmx_wallcycle_t
mdoutf_get_wcycle(gmx_mdoutf_t of
);
84 /*! \brief Close TNG files if they are open.
86 * This also measures the time it takes to close the TNG
89 void mdoutf_tng_close(gmx_mdoutf_t of
);
91 /*! \brief Close all open output files and free the of pointer */
92 void done_mdoutf(gmx_mdoutf_t of
);
94 /*! \brief Routine that writes trajectory-like frames.
96 * Writes data to trn, xtc and/or checkpoint. What is written is
97 * determined by the mdof_flags defined below. Data is collected to
98 * the master node only when necessary.
100 void mdoutf_write_to_trajectory_files(FILE *fplog
, t_commrec
*cr
,
103 struct gmx_mtop_t
*top_global
,
104 gmx_int64_t step
, double t
,
105 t_state
*state_local
, t_state
*state_global
,
106 rvec
*f_local
, rvec
*f_global
);
108 #define MDOF_X (1<<0)
109 #define MDOF_V (1<<1)
110 #define MDOF_F (1<<2)
111 #define MDOF_X_COMPRESSED (1<<3)
112 #define MDOF_CPT (1<<4)
113 #define MDOF_IMD (1<<5)