src/gromacs/fileio/mdoutf.h

   1 /*
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  35
  36 #ifndef GMX_FILEIO_MDOUTF_H
  37 #define GMX_FILEIO_MDOUTF_H
  38
  39 #include <stdio.h>
  40 #include "../legacyheaders/types/simple.h"
  41 #include "../legacyheaders/types/topology.h"
  42 #include "../legacyheaders/types/inputrec.h"
  43 #include "../legacyheaders/types/oenv.h"
  44 #include "../legacyheaders/network.h"
  45 #include "filenm.h"
  46 #include "enxio.h"
  47
  48 typedef struct gmx_mdoutf *gmx_mdoutf_t;
  49
  50 /*! \brief Allocate and initialize object to manager trajectory writing output
  51  *
  52  * Returns a pointer to a data structure with all output file pointers
  53  * and names required by mdrun.
  54  */
  55 gmx_mdoutf_t init_mdoutf(FILE              *fplog,
  56                          int                nfile,
  57                          const t_filenm     fnm[],
  58                          int                mdrun_flags,
  59                          const t_commrec   *cr,
  60                          const t_inputrec  *ir,
  61                          gmx_mtop_t        *mtop,
  62                          const output_env_t oenv,
  63                          gmx_wallcycle_t    wcycle);
  64
  65 /*! \brief Getter for file pointer */
  66 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of);
  67
  68 /*! \brief Getter for file pointer */
  69 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
  70
  71 /*! \brief Getter for file pointer */
  72 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
  73
  74 /*! \brief Getter for wallcycle timer */
  75 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
  76
  77 /*! \brief Close TNG files if they are open.
  78  *
  79  * This also measures the time it takes to close the TNG
  80  * files.
  81  */
  82 void mdoutf_tng_close(gmx_mdoutf_t of);
  83
  84 /*! \brief Close all open output files and free the of pointer */
  85 void done_mdoutf(gmx_mdoutf_t of);
  86
  87 /*! \brief Routine that writes trajectory-like frames.
  88  *
  89  * Writes data to trn, xtc and/or checkpoint. What is written is
  90  * determined by the mdof_flags defined below. Data is collected to
  91  * the master node only when necessary.
  92  */
  93 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
  94                                       gmx_mdoutf_t of,
  95                                       int mdof_flags,
  96                                       gmx_mtop_t *top_global,
  97                                       gmx_int64_t step, double t,
  98                                       t_state *state_local, t_state *state_global,
  99                                       rvec *f_local, rvec *f_global);
 100
 101 #define MDOF_X            (1<<0)
 102 #define MDOF_V            (1<<1)
 103 #define MDOF_F            (1<<2)
 104 #define MDOF_X_COMPRESSED (1<<3)
 105 #define MDOF_CPT          (1<<4)
 106 #define MDOF_IMD          (1<<5)
 107
 108
 109 #endif /* GMX_FILEIO_MDOUTF_H */