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38 #ifndef GMX_FILEIO_TRNIO_H
39 #define GMX_FILEIO_TRNIO_H
41 /**************************************************************
43 * These routines handle trr (trajectory) I/O, they read and
44 * write trr files. The routines should be able to read single
45 * and double precision files without the user noting it.
46 * The files are backward compatible, therefore the header holds
47 * some unused variables.
49 * The routines in the corresponding c-file trnio.c
50 * are based on the lower level routines in gmxfio.c
51 * The integer file pointer returned from open_trn
52 * can also be used with the routines in gmxfio.h
54 **************************************************************/
56 #include "gromacs/fileio/gmxfio.h"
62 typedef struct /* This struct describes the order and the */
63 /* sizes of the structs in a trjfile, sizes are given in bytes. */
65 gmx_bool bDouble; /* Double precision? */
66 int ir_size; /* Backward compatibility */
67 int e_size; /* Backward compatibility */
68 int box_size; /* Non zero if a box is present */
69 int vir_size; /* Backward compatibility */
70 int pres_size; /* Backward compatibility */
71 int top_size; /* Backward compatibility */
72 int sym_size; /* Backward compatibility */
73 int x_size; /* Non zero if coordinates are present */
74 int v_size; /* Non zero if velocities are present */
75 int f_size; /* Non zero if forces are present */
77 int natoms; /* The total number of atoms */
78 int step; /* Current step number */
79 int nre; /* Backward compatibility */
80 real t; /* Current time */
81 real lambda; /* Current value of lambda */
82 int fep_state; /* Current value of alchemical state */
85 t_fileio *open_trn(const char *fn, const char *mode);
86 /* Open a trr / trr file */
88 void close_trn(t_fileio *fio);
91 gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK);
92 /* Read the header of a trn file. Return FALSE if there is no frame.
93 * bOK will be FALSE when the header is incomplete.
96 void read_trnheader(const char *fn, t_trnheader *header);
97 /* Read the header of a trn file from fn, and close the file afterwards.
100 void pr_trnheader(FILE *fp, int indent, char *title, t_trnheader *sh);
101 /* Print the header of a trn file to fp */
103 gmx_bool is_trn(FILE *fp);
104 /* Return true when the file is a trn file. File will be rewound
108 void fwrite_trn(t_fileio *fio, int step, real t, real lambda,
109 rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
110 /* Write a trn frame to file fp, box, x, v, f may be NULL */
112 gmx_bool fread_htrn(t_fileio *fio, t_trnheader *sh,
113 rvec *box, rvec *x, rvec *v, rvec *f);
114 /* Extern read a frame except the header (that should be pre-read,
115 * using routine read_trnheader, see above) from a trn file.
116 * Return FALSE on error
119 gmx_bool fread_trn(t_fileio *fio, int *step, real *t, real *lambda,
120 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
121 /* Read a trn frame, including the header from fp. box, x, v, f may
122 * be NULL, in which case the data will be skipped over.
123 * return FALSE on error
126 void write_trn(const char *fn, int step, real t, real lambda,
127 rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
128 /* Write a single trn frame to file fn, which is closed afterwards */
130 void read_trn(const char *fn, int *step, real *t, real *lambda,
131 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
132 /* Read a single trn frame from file fn, which is closed afterwards