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/math/paddedvector.h"
  42 #include "gromacs/math/vectypes.h"
  43 #include "gromacs/timing/wallcycle.h"
  44 #include "gromacs/utility/basedefinitions.h"
  45
  46 class energyhistory_t;
  47 struct gmx_mtop_t;
  48 struct gmx_output_env_t;
  49 struct ObservablesHistory;
  50 struct t_commrec;
  51 struct t_filenm;
  52 struct t_inputrec;
  53
  54 namespace gmx
  55 {
  56 class IMDOutputProvider;
  57 }
  58
  59 typedef struct gmx_mdoutf *gmx_mdoutf_t;
  60
  61 /*! \brief Allocate and initialize object to manager trajectory writing output
  62  *
  63  * Returns a pointer to a data structure with all output file pointers
  64  * and names required by mdrun.
  65  */
  66 gmx_mdoutf_t init_mdoutf(FILE                   *fplog,
  67                          int                     nfile,
  68                          const t_filenm          fnm[],
  69                          int                     mdrun_flags,
  70                          const t_commrec        *cr,
  71                          gmx::IMDOutputProvider *outputProvider,
  72                          const t_inputrec       *ir,
  73                          gmx_mtop_t             *mtop,
  74                          const gmx_output_env_t *oenv,
  75                          gmx_wallcycle_t         wcycle);
  76
  77 /*! \brief Getter for file pointer */
  78 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
  79
  80 /*! \brief Getter for file pointer */
  81 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
  82
  83 /*! \brief Getter for wallcycle timer */
  84 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
  85
  86 /*! \brief Close TNG files if they are open.
  87  *
  88  * This also measures the time it takes to close the TNG
  89  * files.
  90  */
  91 void mdoutf_tng_close(gmx_mdoutf_t of);
  92
  93 /*! \brief Close all open output files and free the of pointer */
  94 void done_mdoutf(gmx_mdoutf_t of);
  95
  96 /*! \brief Routine that writes trajectory-like frames.
  97  *
  98  * Writes data to trn, xtc and/or checkpoint. What is written is
  99  * determined by the mdof_flags defined below. Data is collected to
 100  * the master node only when necessary. Without domain decomposition
 101  * only data from state_local is used and state_global is ignored.
 102  */
 103 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
 104                                       gmx_mdoutf_t of,
 105                                       int mdof_flags,
 106                                       gmx_mtop_t *top_global,
 107                                       gmx_int64_t step, double t,
 108                                       t_state *state_local, t_state *state_global,
 109                                       ObservablesHistory *observablesHistory,
 110                                       PaddedRVecVector *f_local);
 111
 112 #define MDOF_X            (1<<0)
 113 #define MDOF_V            (1<<1)
 114 #define MDOF_F            (1<<2)
 115 #define MDOF_X_COMPRESSED (1<<3)
 116 #define MDOF_CPT          (1<<4)
 117 #define MDOF_IMD          (1<<5)
 118
 119 #endif