src/gromacs/mdlib/mdoutf.h

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  36 #ifndef GMX_MDLIB_MDOUTF_H
  37 #define GMX_MDLIB_MDOUTF_H
  38
  39 #include <stdio.h>
  40
  41 #include "gromacs/fileio/enxio.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 ObservablesHistory;
  51 struct t_commrec;
  52 struct t_filenm;
  53 struct t_inputrec;
  54
  55 namespace gmx
  56 {
  57 enum class StartingBehavior;
  58 class IMDOutputProvider;
  59 struct MdModulesNotifier;
  60 struct MdrunOptions;
  61 } // namespace gmx
  62
  63 typedef struct gmx_mdoutf* gmx_mdoutf_t;
  64
  65 /*! \brief Allocate and initialize object to manager trajectory writing output
  66  *
  67  * Returns a pointer to a data structure with all output file pointers
  68  * and names required by mdrun.
  69  */
  70 gmx_mdoutf_t init_mdoutf(FILE*                         fplog,
  71                          int                           nfile,
  72                          const t_filenm                fnm[],
  73                          const gmx::MdrunOptions&      mdrunOptions,
  74                          const t_commrec*              cr,
  75                          gmx::IMDOutputProvider*       outputProvider,
  76                          const gmx::MdModulesNotifier& mdModulesNotifier,
  77                          const t_inputrec*             ir,
  78                          gmx_mtop_t*                   mtop,
  79                          const gmx_output_env_t*       oenv,
  80                          gmx_wallcycle_t               wcycle,
  81                          gmx::StartingBehavior         startingBehavior);
  82
  83 /*! \brief Getter for file pointer */
  84 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
  85
  86 /*! \brief Getter for file pointer */
  87 FILE* mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
  88
  89 /*! \brief Getter for wallcycle timer */
  90 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
  91
  92 /*! \brief Close TNG files if they are open.
  93  *
  94  * This also measures the time it takes to close the TNG
  95  * files.
  96  */
  97 void mdoutf_tng_close(gmx_mdoutf_t of);
  98
  99 /*! \brief Close all open output files and free the of pointer */
 100 void done_mdoutf(gmx_mdoutf_t of);
 101
 102 /*! \brief Routine that writes trajectory-like frames.
 103  *
 104  * Writes data to trn, xtc and/or checkpoint. What is written is
 105  * determined by the mdof_flags defined below. Data is collected to
 106  * the master node only when necessary. Without domain decomposition
 107  * only data from state_local is used and state_global is ignored.
 108  *
 109  * \param[in] fplog              File handler to log file.
 110  * \param[in] cr                 Communication record.
 111  * \param[in] of                 File handler to trajectory file.
 112  * \param[in] mdof_flags         Flags indicating what data is written.
 113  * \param[in] natoms             The total number of atoms in the system.
 114  * \param[in] step               The current time step.
 115  * \param[in] t                  The current time.
 116  * \param[in] state_local        Pointer to the local state object.
 117  * \param[in] state_global       Pointer to the global state object.
 118  * \param[in] observablesHistory Pointer to the ObservableHistory object.
 119  * \param[in] f_local            The local forces.
 120  */
 121 void mdoutf_write_to_trajectory_files(FILE*                    fplog,
 122                                       const t_commrec*         cr,
 123                                       gmx_mdoutf_t             of,
 124                                       int                      mdof_flags,
 125                                       int                      natoms,
 126                                       int64_t                  step,
 127                                       double                   t,
 128                                       t_state*                 state_local,
 129                                       t_state*                 state_global,
 130                                       ObservablesHistory*      observablesHistory,
 131                                       gmx::ArrayRef<gmx::RVec> f_local);
 132
 133 /*! \brief Get the output interval of box size of uncompressed TNG output.
 134  * Returns 0 if no uncompressed TNG file is open.
 135  */
 136 int mdoutf_get_tng_box_output_interval(gmx_mdoutf_t of);
 137
 138 /*! \brief Get the output interval of lambda of uncompressed TNG output.
 139  * Returns 0 if no uncompressed TNG file is open.
 140  */
 141 int mdoutf_get_tng_lambda_output_interval(gmx_mdoutf_t of);
 142
 143 /*! \brief Get the output interval of box size of compressed TNG output.
 144  * Returns 0 if no compressed TNG file is open.
 145  */
 146 int mdoutf_get_tng_compressed_box_output_interval(gmx_mdoutf_t of);
 147
 148 /*! \brief Get the output interval of lambda of compressed TNG output.
 149  * Returns 0 if no compressed TNG file is open.
 150  */
 151 int mdoutf_get_tng_compressed_lambda_output_interval(gmx_mdoutf_t of);
 152
 153 #define MDOF_X (1u << 0u)
 154 #define MDOF_V (1u << 1u)
 155 #define MDOF_F (1u << 2u)
 156 #define MDOF_X_COMPRESSED (1u << 3u)
 157 #define MDOF_CPT (1u << 4u)
 158 #define MDOF_IMD (1u << 5u)
 159 #define MDOF_BOX (1u << 6u)
 160 #define MDOF_LAMBDA (1u << 7u)
 161 #define MDOF_BOX_COMPRESSED (1u << 8u)
 162 #define MDOF_LAMBDA_COMPRESSED (1u << 9u)
 163
 164 #endif