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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 **************************************************************/
64 typedef struct /* This struct describes the order and the */
65 /* sizes of the structs in a trjfile, sizes are given in bytes. */
67 bool bDouble
; /* Double precision? */
68 int ir_size
; /* Backward compatibility */
69 int e_size
; /* Backward compatibility */
70 int box_size
; /* Non zero if a box is present */
71 int vir_size
; /* Backward compatibility */
72 int pres_size
; /* Backward compatibility */
73 int top_size
; /* Backward compatibility */
74 int sym_size
; /* Backward compatibility */
75 int x_size
; /* Non zero if coordinates are present */
76 int v_size
; /* Non zero if velocities are present */
77 int f_size
; /* Non zero if forces are present */
79 int natoms
; /* The total number of atoms */
80 int step
; /* Current step number */
81 int nre
; /* Backward compatibility */
82 real t
; /* Current time */
83 real lambda
; /* Current value of lambda */
86 extern int open_trn(const char *fn
,const char *mode
);
87 /* Open a trj / trr file */
89 extern void close_trn(int fp
);
92 extern bool fread_trnheader(int fp
,t_trnheader
*trn
,bool *bOK
);
93 /* Read the header of a trn file. Return FALSE if there is no frame.
94 * bOK will be FALSE when the header is incomplete.
97 extern void read_trnheader(const char *fn
,t_trnheader
*header
);
98 /* Read the header of a trn file from fn, and close the file afterwards.
101 extern void pr_trnheader(FILE *fp
,int indent
,char *title
,t_trnheader
*sh
);
102 /* Print the header of a trn file to fp */
104 extern bool is_trn(FILE *fp
);
105 /* Return true when the file is a trn file. File will be rewound
109 extern void fwrite_trn(int fp
,int step
,real t
,real lambda
,
110 rvec
*box
,int natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
111 /* Write a trn frame to file fp, box, x, v, f may be NULL */
113 extern bool fread_htrn(int fp
,t_trnheader
*sh
,
114 rvec
*box
,rvec
*x
,rvec
*v
,rvec
*f
);
115 /* Extern read a frame except the header (that should be pre-read,
116 * using routine read_trnheader, see above) from a trn file.
117 * Return FALSE on error
120 extern bool fread_trn(int fp
,int *step
,real
*t
,real
*lambda
,
121 rvec
*box
,int *natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
122 /* Read a trn frame, including the header from fp. box, x, v, f may
123 * be NULL, in which case the data will be skipped over.
124 * return FALSE on error
127 extern void write_trn(const char *fn
,int step
,real t
,real lambda
,
128 rvec
*box
,int natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
129 /* Write a single trn frame to file fn, which is closed afterwards */
131 extern void read_trn(const char *fn
,int *step
,real
*t
,real
*lambda
,
132 rvec
*box
,int *natoms
,rvec
*x
,rvec
*v
,rvec
*f
);
133 /* Read a single trn frame from file fn, which is closed afterwards