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35 #ifndef GMX_MDLIB_MDOUTF_H
36 #define GMX_MDLIB_MDOUTF_H
40 #include "gromacs/fileio/enxio.h"
41 #include "gromacs/math/vectypes.h"
42 #include "gromacs/timing/wallcycle.h"
43 #include "gromacs/utility/arrayref.h"
44 #include "gromacs/utility/basedefinitions.h"
46 class energyhistory_t;
48 struct gmx_output_env_t;
49 struct ObservablesHistory;
56 enum class StartingBehavior;
57 class IMDOutputProvider;
61 typedef struct gmx_mdoutf *gmx_mdoutf_t;
63 /*! \brief Allocate and initialize object to manager trajectory writing output
65 * Returns a pointer to a data structure with all output file pointers
66 * and names required by mdrun.
68 gmx_mdoutf_t init_mdoutf(FILE *fplog,
71 const gmx::MdrunOptions &mdrunOptions,
73 gmx::IMDOutputProvider *outputProvider,
76 const gmx_output_env_t *oenv,
77 gmx_wallcycle_t wcycle,
78 gmx::StartingBehavior startingBehavior);
80 /*! \brief Getter for file pointer */
81 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
83 /*! \brief Getter for file pointer */
84 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
86 /*! \brief Getter for wallcycle timer */
87 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
89 /*! \brief Close TNG files if they are open.
91 * This also measures the time it takes to close the TNG
94 void mdoutf_tng_close(gmx_mdoutf_t of);
96 /*! \brief Close all open output files and free the of pointer */
97 void done_mdoutf(gmx_mdoutf_t of);
99 /*! \brief Routine that writes trajectory-like frames.
101 * Writes data to trn, xtc and/or checkpoint. What is written is
102 * determined by the mdof_flags defined below. Data is collected to
103 * the master node only when necessary. Without domain decomposition
104 * only data from state_local is used and state_global is ignored.
106 * \param[in] fplog File handler to log file.
107 * \param[in] cr Communication record.
108 * \param[in] of File handler to trajectory file.
109 * \param[in] mdof_flags Flags indicating what data is written.
110 * \param[in] natoms The total number of atoms in the system.
111 * \param[in] step The current time step.
112 * \param[in] t The current time.
113 * \param[in] state_local Pointer to the local state object.
114 * \param[in] state_global Pointer to the global state object.
115 * \param[in] observablesHistory Pointer to the ObservableHistory object.
116 * \param[in] f_local The local forces.
118 void mdoutf_write_to_trajectory_files(FILE *fplog, const t_commrec *cr,
122 int64_t step, double t,
123 t_state *state_local, t_state *state_global,
124 ObservablesHistory *observablesHistory,
125 gmx::ArrayRef<gmx::RVec> f_local);
127 /*! \brief Get the output interval of box size of uncompressed TNG output.
128 * Returns 0 if no uncompressed TNG file is open.
130 int mdoutf_get_tng_box_output_interval(gmx_mdoutf_t of);
132 /*! \brief Get the output interval of lambda of uncompressed TNG output.
133 * Returns 0 if no uncompressed TNG file is open.
135 int mdoutf_get_tng_lambda_output_interval(gmx_mdoutf_t of);
137 /*! \brief Get the output interval of box size of compressed TNG output.
138 * Returns 0 if no compressed TNG file is open.
140 int mdoutf_get_tng_compressed_box_output_interval(gmx_mdoutf_t of);
142 /*! \brief Get the output interval of lambda of compressed TNG output.
143 * Returns 0 if no compressed TNG file is open.
145 int mdoutf_get_tng_compressed_lambda_output_interval(gmx_mdoutf_t of);
147 #define MDOF_X (1u<<0u)
148 #define MDOF_V (1u<<1u)
149 #define MDOF_F (1u<<2u)
150 #define MDOF_X_COMPRESSED (1u<<3u)
151 #define MDOF_CPT (1u<<4u)
152 #define MDOF_IMD (1u<<5u)
153 #define MDOF_BOX (1u<<6u)
154 #define MDOF_LAMBDA (1u<<7u)
155 #define MDOF_BOX_COMPRESSED (1u<<8u)
156 #define MDOF_LAMBDA_COMPRESSED (1u<<9u)