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36 #ifndef GMX_FILEIO_MDOUTF_H
37 #define GMX_FILEIO_MDOUTF_H
41 #include "../legacyheaders/types/inputrec.h"
42 #include "../legacyheaders/types/oenv.h"
43 #include "../legacyheaders/network.h"
45 #include "../math/vectypes.h"
46 #include "../utility/basedefinitions.h"
52 typedef struct gmx_mdoutf *gmx_mdoutf_t;
54 /*! \brief Allocate and initialize object to manager trajectory writing output
56 * Returns a pointer to a data structure with all output file pointers
57 * and names required by mdrun.
59 gmx_mdoutf_t init_mdoutf(FILE *fplog,
65 struct gmx_mtop_t *mtop,
66 const output_env_t oenv);
68 /*! \brief Getter for file pointer */
69 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of);
71 /*! \brief Getter for file pointer */
72 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
74 /*! \brief Getter for file pointer */
75 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
77 /*! \brief Close all open output files and free the of pointer */
78 void done_mdoutf(gmx_mdoutf_t of);
80 /*! \brief Routine that writes trajectory-like frames.
82 * Writes data to trn, xtc and/or checkpoint. What is written is
83 * determined by the mdof_flags defined below. Data is collected to
84 * the master node only when necessary.
86 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
89 gmx_mtop_t *top_global,
90 gmx_int64_t step, double t,
91 t_state *state_local, t_state *state_global,
92 rvec *f_local, rvec *f_global);
97 #define MDOF_X_COMPRESSED (1<<3)
98 #define MDOF_CPT (1<<4)
99 #define MDOF_IMD (1<<5)
102 #endif /* GMX_FILEIO_MDOUTF_H */