src/gromacs/mdlib/mdoutf.h

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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/arrayref.h"
  45 #include "gromacs/utility/basedefinitions.h"
  46
  47 class energyhistory_t;
  48 struct gmx_mtop_t;
  49 struct gmx_output_env_t;
  50 struct MdrunOptions;
  51 struct ObservablesHistory;
  52 struct t_commrec;
  53 struct t_filenm;
  54 struct t_inputrec;
  55
  56 namespace gmx
  57 {
  58 class IMDOutputProvider;
  59 }
  60
  61 typedef struct gmx_mdoutf *gmx_mdoutf_t;
  62
  63 /*! \brief Allocate and initialize object to manager trajectory writing output
  64  *
  65  * Returns a pointer to a data structure with all output file pointers
  66  * and names required by mdrun.
  67  */
  68 gmx_mdoutf_t init_mdoutf(FILE                   *fplog,
  69                          int                     nfile,
  70                          const t_filenm          fnm[],
  71                          const MdrunOptions     &mdrunOptions,
  72                          const t_commrec        *cr,
  73                          gmx::IMDOutputProvider *outputProvider,
  74                          const t_inputrec       *ir,
  75                          gmx_mtop_t             *mtop,
  76                          const gmx_output_env_t *oenv,
  77                          gmx_wallcycle_t         wcycle);
  78
  79 /*! \brief Getter for file pointer */
  80 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
  81
  82 /*! \brief Getter for file pointer */
  83 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
  84
  85 /*! \brief Getter for wallcycle timer */
  86 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
  87
  88 /*! \brief Close TNG files if they are open.
  89  *
  90  * This also measures the time it takes to close the TNG
  91  * files.
  92  */
  93 void mdoutf_tng_close(gmx_mdoutf_t of);
  94
  95 /*! \brief Close all open output files and free the of pointer */
  96 void done_mdoutf(gmx_mdoutf_t of);
  97
  98 /*! \brief Routine that writes trajectory-like frames.
  99  *
 100  * Writes data to trn, xtc and/or checkpoint. What is written is
 101  * determined by the mdof_flags defined below. Data is collected to
 102  * the master node only when necessary. Without domain decomposition
 103  * only data from state_local is used and state_global is ignored.
 104  */
 105 void mdoutf_write_to_trajectory_files(FILE *fplog, const t_commrec *cr,
 106                                       gmx_mdoutf_t of,
 107                                       int mdof_flags,
 108                                       gmx_mtop_t *top_global,
 109                                       gmx_int64_t step, double t,
 110                                       t_state *state_local, t_state *state_global,
 111                                       ObservablesHistory *observablesHistory,
 112                                       gmx::ArrayRef<gmx::RVec> f_local);
 113
 114 /*! \brief Get the output interval of box size of uncompressed TNG output.
 115  * Returns 0 if no uncompressed TNG file is open.
 116  */
 117 int mdoutf_get_tng_box_output_interval(gmx_mdoutf_t of);
 118
 119 /*! \brief Get the output interval of lambda of uncompressed TNG output.
 120  * Returns 0 if no uncompressed TNG file is open.
 121  */
 122 int mdoutf_get_tng_lambda_output_interval(gmx_mdoutf_t of);
 123
 124 /*! \brief Get the output interval of box size of compressed TNG output.
 125  * Returns 0 if no compressed TNG file is open.
 126  */
 127 int mdoutf_get_tng_compressed_box_output_interval(gmx_mdoutf_t of);
 128
 129 /*! \brief Get the output interval of lambda of compressed TNG output.
 130  * Returns 0 if no compressed TNG file is open.
 131  */
 132 int mdoutf_get_tng_compressed_lambda_output_interval(gmx_mdoutf_t of);
 133
 134 #define MDOF_X                 (1<<0)
 135 #define MDOF_V                 (1<<1)
 136 #define MDOF_F                 (1<<2)
 137 #define MDOF_X_COMPRESSED      (1<<3)
 138 #define MDOF_CPT               (1<<4)
 139 #define MDOF_IMD               (1<<5)
 140 #define MDOF_BOX               (1<<6)
 141 #define MDOF_LAMBDA            (1<<7)
 142 #define MDOF_BOX_COMPRESSED    (1<<8)
 143 #define MDOF_LAMBDA_COMPRESSED (1<<9)
 144
 145 #endif