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