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40 static char *SRCID_trnio_h = "$Id$";
45 /**************************************************************
47 * These routines handle trj (trajectory) I/O, they read and
48 * write trj/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 trnio.c
54 * are based on the lower level routines in gmxfio.c
55 * The integer file pointer returned from open_trn
56 * can also be used with the routines in gmxfio.h
58 **************************************************************/
62 typedef struct /* This struct describes the order and the */
63 /* sizes of the structs in a trjfile, sizes are given in bytes. */
65 int ir_size; /* Backward compatibility */
66 int e_size; /* Backward compatibility */
67 int box_size; /* Non zero if a box is present */
68 int vir_size; /* Backward compatibility */
69 int pres_size; /* Backward compatibility */
70 int top_size; /* Backward compatibility */
71 int sym_size; /* Backward compatibility */
72 int x_size; /* Non zero if coordinates are present */
73 int v_size; /* Non zero if velocities are present */
74 int f_size; /* Non zero if forces are present */
76 int natoms; /* The total number of atoms */
77 int step; /* Current step number */
78 int nre; /* Backward compatibility */
79 real t; /* Current time */
80 real lambda; /* Current value of lambda */
83 extern int open_trn(char *fn,char *mode);
84 /* Open a trj / trr file */
86 extern void close_trn(int fp);
89 extern bool fread_trnheader(int fp,t_trnheader *trn,bool *bOK);
90 /* Read the header of a trn file. Return FALSE if there is no frame.
91 * bOK will be FALSE when the header is incomplete.
94 extern void read_trnheader(char *fn,t_trnheader *header);
95 /* Read the header of a trn file from fn, and close the file afterwards.
98 extern void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
99 /* Print the header of a trn file to fp */
101 extern bool is_trn(FILE *fp);
102 /* Return true when the file is a trn file. File will be rewound
106 extern void fwrite_trn(int fp,int step,real t,real lambda,
107 rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
108 /* Write a trn frame to file fp, box, x, v, f may be NULL */
110 extern bool fread_htrn(int fp,t_trnheader *sh,
111 rvec *box,rvec *x,rvec *v,rvec *f);
112 /* Extern read a frame except the header (that should be pre-read,
113 * using routine read_trnheader, see above) from a trn file.
114 * Return FALSE on error
117 extern bool fread_trn(int fp,int *step,real *t,real *lambda,
118 rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
119 /* Read a trn frame, including the header from fp. box, x, v, f may
120 * be NULL, in which case the data will be skipped over.
121 * return FALSE on error
124 extern void write_trn(char *fn,int step,real t,real lambda,
125 rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
126 /* Write a single trn frame to file fn, which is closed afterwards */
128 extern void read_trn(char *fn,int *step,real *t,real *lambda,
129 rvec *box,int *natoms,rvec *x,rvec *v,rvec *);
130 /* Read a single trn frame from file fn, which is closed afterwards