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36 #ifndef GMX_MDLIB_MDOUTF_H
37 #define GMX_MDLIB_MDOUTF_H
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"
47 class energyhistory_t
;
49 struct gmx_output_env_t
;
50 struct ObservablesHistory
;
57 enum class StartingBehavior
;
58 class IMDOutputProvider
;
59 struct MdModulesNotifier
;
63 typedef struct gmx_mdoutf
* gmx_mdoutf_t
;
65 /*! \brief Allocate and initialize object to manager trajectory writing output
67 * Returns a pointer to a data structure with all output file pointers
68 * and names required by mdrun.
70 gmx_mdoutf_t
init_mdoutf(FILE* fplog
,
73 const gmx::MdrunOptions
& mdrunOptions
,
75 gmx::IMDOutputProvider
* outputProvider
,
76 const gmx::MdModulesNotifier
& mdModulesNotifier
,
79 const gmx_output_env_t
* oenv
,
80 gmx_wallcycle_t wcycle
,
81 gmx::StartingBehavior startingBehavior
);
83 /*! \brief Getter for file pointer */
84 ener_file_t
mdoutf_get_fp_ene(gmx_mdoutf_t of
);
86 /*! \brief Getter for file pointer */
87 FILE* mdoutf_get_fp_dhdl(gmx_mdoutf_t of
);
89 /*! \brief Getter for wallcycle timer */
90 gmx_wallcycle_t
mdoutf_get_wcycle(gmx_mdoutf_t of
);
92 /*! \brief Close TNG files if they are open.
94 * This also measures the time it takes to close the TNG
97 void mdoutf_tng_close(gmx_mdoutf_t of
);
99 /*! \brief Close all open output files and free the of pointer */
100 void done_mdoutf(gmx_mdoutf_t of
);
102 /*! \brief Routine that writes trajectory-like frames.
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.
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.
121 void mdoutf_write_to_trajectory_files(FILE* fplog
,
128 t_state
* state_local
,
129 t_state
* state_global
,
130 ObservablesHistory
* observablesHistory
,
131 gmx::ArrayRef
<gmx::RVec
> f_local
);
133 /*! \brief Get the output interval of box size of uncompressed TNG output.
134 * Returns 0 if no uncompressed TNG file is open.
136 int mdoutf_get_tng_box_output_interval(gmx_mdoutf_t of
);
138 /*! \brief Get the output interval of lambda of uncompressed TNG output.
139 * Returns 0 if no uncompressed TNG file is open.
141 int mdoutf_get_tng_lambda_output_interval(gmx_mdoutf_t of
);
143 /*! \brief Get the output interval of box size of compressed TNG output.
144 * Returns 0 if no compressed TNG file is open.
146 int mdoutf_get_tng_compressed_box_output_interval(gmx_mdoutf_t of
);
148 /*! \brief Get the output interval of lambda of compressed TNG output.
149 * Returns 0 if no compressed TNG file is open.
151 int mdoutf_get_tng_compressed_lambda_output_interval(gmx_mdoutf_t of
);
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)