Prepared t_mdatoms for using vector
[gromacs.git] / src / gromacs / mdlib / mdoutf.h
blob612982182fceeb91d82539e7952cd49271e0c1b5
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35 #ifndef GMX_MDLIB_MDOUTF_H
36 #define GMX_MDLIB_MDOUTF_H
38 #include <stdio.h>
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/basedefinitions.h"
46 class energyhistory_t;
47 struct gmx_mtop_t;
48 struct gmx_output_env_t;
49 struct MdrunOptions;
50 struct ObservablesHistory;
51 struct t_commrec;
52 struct t_filenm;
53 struct t_inputrec;
55 namespace gmx
57 class IMDOutputProvider;
60 typedef struct gmx_mdoutf *gmx_mdoutf_t;
62 /*! \brief Allocate and initialize object to manager trajectory writing output
64 * Returns a pointer to a data structure with all output file pointers
65 * and names required by mdrun.
67 gmx_mdoutf_t init_mdoutf(FILE *fplog,
68 int nfile,
69 const t_filenm fnm[],
70 const MdrunOptions &mdrunOptions,
71 const t_commrec *cr,
72 gmx::IMDOutputProvider *outputProvider,
73 const t_inputrec *ir,
74 gmx_mtop_t *mtop,
75 const gmx_output_env_t *oenv,
76 gmx_wallcycle_t wcycle);
78 /*! \brief Getter for file pointer */
79 ener_file_t mdoutf_get_fp_ene(gmx_mdoutf_t of);
81 /*! \brief Getter for file pointer */
82 FILE *mdoutf_get_fp_dhdl(gmx_mdoutf_t of);
84 /*! \brief Getter for wallcycle timer */
85 gmx_wallcycle_t mdoutf_get_wcycle(gmx_mdoutf_t of);
87 /*! \brief Close TNG files if they are open.
89 * This also measures the time it takes to close the TNG
90 * files.
92 void mdoutf_tng_close(gmx_mdoutf_t of);
94 /*! \brief Close all open output files and free the of pointer */
95 void done_mdoutf(gmx_mdoutf_t of);
97 /*! \brief Routine that writes trajectory-like frames.
99 * Writes data to trn, xtc and/or checkpoint. What is written is
100 * determined by the mdof_flags defined below. Data is collected to
101 * the master node only when necessary. Without domain decomposition
102 * only data from state_local is used and state_global is ignored.
104 void mdoutf_write_to_trajectory_files(FILE *fplog, t_commrec *cr,
105 gmx_mdoutf_t of,
106 int mdof_flags,
107 gmx_mtop_t *top_global,
108 gmx_int64_t step, double t,
109 t_state *state_local, t_state *state_global,
110 ObservablesHistory *observablesHistory,
111 PaddedRVecVector *f_local);
113 #define MDOF_X (1<<0)
114 #define MDOF_V (1<<1)
115 #define MDOF_F (1<<2)
116 #define MDOF_X_COMPRESSED (1<<3)
117 #define MDOF_CPT (1<<4)
118 #define MDOF_IMD (1<<5)
120 #endif