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38 #ifndef GMX_FILEIO_TRRIO_H
39 #define GMX_FILEIO_TRRIO_H
41 #include "gromacs/math/vectypes.h"
42 #include "gromacs/utility/basedefinitions.h"
43 #include "gromacs/utility/real.h"
45 /**************************************************************
47 * These routines handle trr (trajectory) I/O, they read and
48 * write trr files. The routines should be able to read single
49 * and double precision files without the user noting it.
50 * The files are backward compatible, therefore the header holds
51 * some unused variables.
53 * The routines in the corresponding c-file trrio.cpp
54 * are based on the lower level routines in gmxfio.cpp
55 * The file handle returned from gmx_trr_open()
56 * can also be used with the routines in gmxfio.h
58 * Note that TRR was designed to represent a step number as a default
59 * integer, which depends on the implementation, but is typically and
60 * 32 bit. We didn't design the format to be extensible, so we can't
61 * fix the fact that after 2^31 frames, step numbers will wrap to be
62 * negative. Fortunately, this tends not to cause serious problems,
63 * and we've fixed it in TNG. Meanwhile, the implementation pretends
64 * to the rest of GROMACS that it functions with int64_t like all
65 * other step numbers, but the actual range in practice depends on the
66 * defaults of the implementation in use now (or when the file was
69 **************************************************************/
73 /* This struct describes the order and the */
74 /* sizes of the structs in a trr file, sizes are given in bytes. */
75 typedef struct gmx_trr_header_t
77 gmx_bool bDouble; /* Double precision? */
78 int ir_size; /* Backward compatibility */
79 int e_size; /* Backward compatibility */
80 int box_size; /* Non zero if a box is present */
81 int vir_size; /* Backward compatibility */
82 int pres_size; /* Backward compatibility */
83 int top_size; /* Backward compatibility */
84 int sym_size; /* Backward compatibility */
85 int x_size; /* Non zero if coordinates are present */
86 int v_size; /* Non zero if velocities are present */
87 int f_size; /* Non zero if forces are present */
89 int natoms; /* The total number of atoms */
90 int64_t step; /* Current step number */
91 int nre; /* Backward compatibility */
92 real t; /* Current time */
93 real lambda; /* Current value of lambda */
94 int fep_state; /* Current value of alchemical state */
97 struct t_fileio* gmx_trr_open(const char* fn, const char* mode);
100 void gmx_trr_close(struct t_fileio* fio);
103 gmx_bool gmx_trr_read_frame_header(struct t_fileio* fio, gmx_trr_header_t* header, gmx_bool* bOK);
104 /* Read the header of a trr file. Return FALSE if there is no frame.
105 * bOK will be FALSE when the header is incomplete.
108 gmx_bool gmx_trr_read_frame_data(struct t_fileio* fio, gmx_trr_header_t* sh, rvec* box, rvec* x, rvec* v, rvec* f);
109 /* Extern read a frame except the header (that should be pre-read,
110 * using routine gmx_trr_read_frame_header(), see above) from a trr file.
111 * Return FALSE on error
114 gmx_bool gmx_trr_read_frame(struct t_fileio* fio,
123 /* Read a trr frame, including the header from fp. box, x, v, f may
124 * be NULL, in which case the data will be skipped over.
125 * return FALSE on error
128 void gmx_trr_write_frame(struct t_fileio* fio,
137 /* Write a trr frame to file fp, box, x, v, f may be NULL */
139 void gmx_trr_read_single_header(const char* fn, gmx_trr_header_t* header);
140 /* Read the header of a trr file from fn, and close the file afterwards.
143 void gmx_trr_read_single_frame(const char* fn,
152 /* Read a single trr frame from file fn, which is closed afterwards
155 void gmx_trr_write_single_frame(const char* fn,
164 /* Write a single trr frame to file fn, which is closed afterwards */