src/gromacs/mdlib/mdoutf.h

   1 /*
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  35 #ifndef GMX_MDLIB_MDOUTF_H
  36 #define GMX_MDLIB_MDOUTF_H
  37
  38 #include <stdio.h>
  39
  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"
  47
  48 #ifdef __cplusplus
  49 extern "C" {
  50 #endif
  51
  52 struct gmx_mtop_t;
  53 struct gmx_output_env_t;
  54
  55 typedef struct gmx_mdoutf *gmx_mdoutf_t;
  56
  57 /*! \brief Allocate and initialize object to manager trajectory writing output
  58  *
  59  * Returns a pointer to a data structure with all output file pointers
  60  * and names required by mdrun.
  61  */
  62 gmx_mdoutf_t init_mdoutf(FILE                   *fplog,
  63                          int                     nfile,
  64                          const t_filenm          fnm[],
  65                          int                     mdrun_flags,
  66                          const t_commrec        *cr,
  67                          const t_inputrec       *ir,
  68                          struct gmx_mtop_t      *mtop,
  69                          const gmx_output_env_t *oenv,
  70                          gmx_wallcycle_t         wcycle);
  71
  72 /*! \brief Getter for file pointer */
  73 FILE *mdoutf_get_fp_field(gmx_mdoutf_t of);
  74
  75 /*! \brief Getter for file pointer */
  76 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
  77
  78 /*! \brief Getter for file pointer */
  79 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
  80
  81 /*! \brief Getter for wallcycle timer */
  82 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
  83
  84 /*! \brief Close TNG files if they are open.
  85  *
  86  * This also measures the time it takes to close the TNG
  87  * files.
  88  */
  89 void mdoutf_tng_close(gmx_mdoutf_t of);
  90
  91 /*! \brief Close all open output files and free the of pointer */
  92 void done_mdoutf(gmx_mdoutf_t of);
  93
  94 /*! \brief Routine that writes trajectory-like frames.
  95  *
  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.
  99  */
 100 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
 101                                       gmx_mdoutf_t of,
 102                                       int mdof_flags,
 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);
 107
 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)
 114
 115 #ifdef __cplusplus
 116 }
 117 #endif
 118
 119 #endif