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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_multisim_t;
50 struct gmx_output_env_t;
51 struct ObservablesHistory;
58 enum class StartingBehavior;
59 class IMDOutputProvider;
60 struct MDModulesNotifiers;
62 class WriteCheckpointDataHolder;
65 typedef struct gmx_mdoutf* gmx_mdoutf_t;
67 /*! \brief Allocate and initialize object to manager trajectory writing output
69 * Returns a pointer to a data structure with all output file pointers
70 * and names required by mdrun.
72 gmx_mdoutf_t init_mdoutf(FILE* fplog,
75 const gmx::MdrunOptions& mdrunOptions,
77 gmx::IMDOutputProvider* outputProvider,
78 const gmx::MDModulesNotifiers& mdModulesNotifiers,
80 const gmx_mtop_t& mtop,
81 const gmx_output_env_t* oenv,
82 gmx_wallcycle_t wcycle,
83 gmx::StartingBehavior startingBehavior,
84 bool simulationsShareState,
85 const gmx_multisim_t* ms);
87 /*! \brief Getter for file pointer */
88 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
90 /*! \brief Getter for file pointer */
91 FILE* mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
93 /*! \brief Getter for wallcycle timer */
94 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
96 /*! \brief Close TNG files if they are open.
98 * This also measures the time it takes to close the TNG
101 void mdoutf_tng_close(gmx_mdoutf_t of);
103 /*! \brief Close all open output files and free the of pointer */
104 void done_mdoutf(gmx_mdoutf_t of);
106 /*! \brief Routine that writes trajectory-like frames.
108 * Writes data to trn, xtc and/or checkpoint. What is written is
109 * determined by the mdof_flags defined below. Data is collected to
110 * the master node only when necessary. Without domain decomposition
111 * only data from state_local is used and state_global is ignored.
113 * Note that the mdoutf_write_checkpoint function below allows to
114 * write only the checkpoint file, and does no data gathering.
115 * Except for the modular simulator checkpointing, the
116 * mdoutf_write_to_trajectory_files function is used for
117 * _all trajectory / checkpoint writing_.
119 * \param[in] fplog File handler to log file.
120 * \param[in] cr Communication record.
121 * \param[in] of File handler to trajectory file.
122 * \param[in] mdof_flags Flags indicating what data is written.
123 * \param[in] natoms The total number of atoms in the system.
124 * \param[in] step The current time step.
125 * \param[in] t The current time.
126 * \param[in] state_local Pointer to the local state object.
127 * \param[in] state_global Pointer to the global state object.
128 * \param[in] observablesHistory Pointer to the ObservableHistory object.
129 * \param[in] f_local The local forces.
130 * \param[in] modularSimulatorCheckpointData CheckpointData object used by modular simulator.
132 void mdoutf_write_to_trajectory_files(FILE* fplog,
139 t_state* state_local,
140 t_state* state_global,
141 ObservablesHistory* observablesHistory,
142 gmx::ArrayRef<const gmx::RVec> f_local,
143 gmx::WriteCheckpointDataHolder* modularSimulatorCheckpointData);
145 /*! \brief Routine allowing to write checkpoint files directly.
147 * Unlike mdoutf_write_to_trajectory_files, this will only write a checkpoint file,
148 * and it will not gather the state over the different ranks.
150 * This should only be called if no other trajectory file writing is needed, and
151 * the global state has all required information. Currently, this is only used by
152 * the modular checkpointing facility.
154 * \param[in] of File handler to trajectory file.
155 * \param[in] fplog File handler to log file.
156 * \param[in] cr Communication record.
157 * \param[in] step The current time step.
158 * \param[in] t The current time.
159 * \param[in] state_global Pointer to the global state object.
160 * \param[in] observablesHistory Pointer to the ObservableHistory object.
161 * \param[in] modularSimulatorCheckpointData CheckpointData object used by modular simulator.
163 void mdoutf_write_checkpoint(gmx_mdoutf_t of,
168 t_state* state_global,
169 ObservablesHistory* observablesHistory,
170 gmx::WriteCheckpointDataHolder* modularSimulatorCheckpointData);
172 /*! \brief Get the output interval of box size of uncompressed TNG output.
173 * Returns 0 if no uncompressed TNG file is open.
175 int mdoutf_get_tng_box_output_interval(gmx_mdoutf_t of);
177 /*! \brief Get the output interval of lambda of uncompressed TNG output.
178 * Returns 0 if no uncompressed TNG file is open.
180 int mdoutf_get_tng_lambda_output_interval(gmx_mdoutf_t of);
182 /*! \brief Get the output interval of box size of compressed TNG output.
183 * Returns 0 if no compressed TNG file is open.
185 int mdoutf_get_tng_compressed_box_output_interval(gmx_mdoutf_t of);
187 /*! \brief Get the output interval of lambda of compressed TNG output.
188 * Returns 0 if no compressed TNG file is open.
190 int mdoutf_get_tng_compressed_lambda_output_interval(gmx_mdoutf_t of);
192 #define MDOF_X (1u << 0u)
193 #define MDOF_V (1u << 1u)
194 #define MDOF_F (1u << 2u)
195 #define MDOF_X_COMPRESSED (1u << 3u)
196 #define MDOF_CPT (1u << 4u)
197 #define MDOF_IMD (1u << 5u)
198 #define MDOF_BOX (1u << 6u)
199 #define MDOF_LAMBDA (1u << 7u)
200 #define MDOF_BOX_COMPRESSED (1u << 8u)
201 #define MDOF_LAMBDA_COMPRESSED (1u << 9u)