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33 * Gromacs Runs On Most of All Computer Systems
43 /**************************************************************
45 * These routines handle trj (trajectory) I/O, they read and
46 * write trj/trr files. The routines should be able to read single
47 * and double precision files without the user noting it.
48 * The files are backward compatible, therefore the header holds
49 * some unused variables.
51 * The routines in the corresponding c-file trnio.c
52 * are based on the lower level routines in gmxfio.c
53 * The integer file pointer returned from open_trn
54 * can also be used with the routines in gmxfio.h
56 **************************************************************/
65 typedef struct /* This struct describes the order and the */
66 /* sizes of the structs in a trjfile, sizes are given in bytes. */
68 bool bDouble
; /* Double precision? */
69 int ir_size
; /* Backward compatibility */
70 int e_size
; /* Backward compatibility */
71 int box_size
; /* Non zero if a box is present */
72 int vir_size
; /* Backward compatibility */
73 int pres_size
; /* Backward compatibility */
74 int top_size
; /* Backward compatibility */
75 int sym_size
; /* Backward compatibility */
76 int x_size
; /* Non zero if coordinates are present */
77 int v_size
; /* Non zero if velocities are present */
78 int f_size
; /* Non zero if forces are present */
80 int natoms
; /* The total number of atoms */
81 int step
; /* Current step number */
82 int nre
; /* Backward compatibility */
83 real t
; /* Current time */
84 real lambda
; /* Current value of lambda */
87 extern t_fileio
*open_trn(const char *fn
,const char *mode
);
88 /* Open a trj / trr file */
90 extern void close_trn(t_fileio
*fio
);
93 extern bool fread_trnheader(t_fileio
*fio
,t_trnheader
*trn
,bool *bOK
);
94 /* Read the header of a trn file. Return FALSE if there is no frame.
95 * bOK will be FALSE when the header is incomplete.
98 extern void read_trnheader(const char *fn
,t_trnheader
*header
);
99 /* Read the header of a trn file from fn, and close the file afterwards.
102 extern void pr_trnheader(FILE *fp
,int indent
,char *title
,t_trnheader
*sh
);
103 /* Print the header of a trn file to fp */
105 extern bool is_trn(FILE *fp
);
106 /* Return true when the file is a trn file. File will be rewound
110 extern void fwrite_trn(t_fileio
*fio
,int step
,real t
,real lambda
,
111 rvec
*box
,int natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
112 /* Write a trn frame to file fp, box, x, v, f may be NULL */
114 extern bool fread_htrn(t_fileio
*fio
,t_trnheader
*sh
,
115 rvec
*box
,rvec
*x
,rvec
*v
,rvec
*f
);
116 /* Extern read a frame except the header (that should be pre-read,
117 * using routine read_trnheader, see above) from a trn file.
118 * Return FALSE on error
121 extern bool fread_trn(t_fileio
*fio
,int *step
,real
*t
,real
*lambda
,
122 rvec
*box
,int *natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
123 /* Read a trn 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 extern void write_trn(const char *fn
,int step
,real t
,real lambda
,
129 rvec
*box
,int natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
130 /* Write a single trn frame to file fn, which is closed afterwards */
132 extern void read_trn(const char *fn
,int *step
,real
*t
,real
*lambda
,
133 rvec
*box
,int *natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
134 /* Read a single trn frame from file fn, which is closed afterwards