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39 /**************************************************************
41 * These routines handle trj (trajectory) I/O, they read and
42 * write trj/trr files. The routines should be able to read single
43 * and double precision files without the user noting it.
44 * The files are backward compatible, therefore the header holds
45 * some unused variables.
47 * The routines in the corresponding c-file trnio.c
48 * are based on the lower level routines in gmxfio.c
49 * The integer file pointer returned from open_trn
50 * can also be used with the routines in gmxfio.h
52 **************************************************************/
53 #include "visibility.h"
61 typedef struct /* This struct describes the order and the */
62 /* sizes of the structs in a trjfile, sizes are given in bytes. */
64 gmx_bool bDouble; /* Double precision? */
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 */
81 int fep_state; /* Current value of alchemical state */
85 t_fileio *open_trn(const char *fn,const char *mode);
86 /* Open a trj / trr file */
89 void close_trn(t_fileio *fio);
93 gmx_bool fread_trnheader(t_fileio *fio,t_trnheader *trn,gmx_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.
99 void read_trnheader(const char *fn,t_trnheader *header);
100 /* Read the header of a trn file from fn, and close the file afterwards.
103 void pr_trnheader(FILE *fp,int indent,char *title,t_trnheader *sh);
104 /* Print the header of a trn file to fp */
106 gmx_bool is_trn(FILE *fp);
107 /* Return true when the file is a trn file. File will be rewound
112 void fwrite_trn(t_fileio *fio,int step,real t,real lambda,
113 rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
114 /* Write a trn frame to file fp, box, x, v, f may be NULL */
117 gmx_bool fread_htrn(t_fileio *fio,t_trnheader *sh,
118 rvec *box,rvec *x,rvec *v,rvec *f);
119 /* Extern read a frame except the header (that should be pre-read,
120 * using routine read_trnheader, see above) from a trn file.
121 * Return FALSE on error
124 gmx_bool fread_trn(t_fileio *fio,int *step,real *t,real *lambda,
125 rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
126 /* Read a trn frame, including the header from fp. box, x, v, f may
127 * be NULL, in which case the data will be skipped over.
128 * return FALSE on error
132 void write_trn(const char *fn,int step,real t,real lambda,
133 rvec *box,int natoms,rvec *x,rvec *v,rvec *f);
134 /* Write a single trn frame to file fn, which is closed afterwards */
137 void read_trn(const char *fn,int *step,real *t,real *lambda,
138 rvec *box,int *natoms,rvec *x,rvec *v,rvec *f);
139 /* Read a single trn frame from file fn, which is closed afterwards