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37 #ifndef GMX_FILEIO_TRRIO_H
38 #define GMX_FILEIO_TRRIO_H
40 #include "gromacs/math/vectypes.h"
41 #include "gromacs/utility/basedefinitions.h"
42 #include "gromacs/utility/real.h"
44 /**************************************************************
46 * These routines handle trr (trajectory) I/O, they read and
47 * write trr files. The routines should be able to read single
48 * and double precision files without the user noting it.
49 * The files are backward compatible, therefore the header holds
50 * some unused variables.
52 * The routines in the corresponding c-file trrio.cpp
53 * are based on the lower level routines in gmxfio.cpp
54 * The file handle returned from open_trn
55 * can also be used with the routines in gmxfio.h
57 **************************************************************/
65 typedef struct /* This struct describes the order and the */
66 /* sizes of the structs in a trjfile, sizes are given in bytes. */
68 gmx_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 */
85 int fep_state; /* Current value of alchemical state */
88 struct t_fileio *open_trn(const char *fn, const char *mode);
89 /* Open a trr / trr file */
91 void close_trn(struct t_fileio *fio);
94 gmx_bool fread_trnheader(struct t_fileio *fio, t_trnheader *trn, gmx_bool *bOK);
95 /* Read the header of a trn file. Return FALSE if there is no frame.
96 * 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 fwrite_trn(struct t_fileio *fio, int step, real t, real lambda,
104 rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
105 /* Write a trn frame to file fp, box, x, v, f may be NULL */
107 gmx_bool fread_htrn(struct t_fileio *fio, t_trnheader *sh,
108 rvec *box, rvec *x, rvec *v, rvec *f);
109 /* Extern read a frame except the header (that should be pre-read,
110 * using routine read_trnheader, see above) from a trn file.
111 * Return FALSE on error
114 gmx_bool fread_trn(struct t_fileio *fio, int *step, real *t, real *lambda,
115 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
116 /* Read a trn frame, including the header from fp. box, x, v, f may
117 * be NULL, in which case the data will be skipped over.
118 * return FALSE on error
121 void write_trn(const char *fn, int step, real t, real lambda,
122 rvec *box, int natoms, rvec *x, rvec *v, rvec *f);
123 /* Write a single trn frame to file fn, which is closed afterwards */
125 void read_trn(const char *fn, int *step, real *t, real *lambda,
126 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f);
127 /* Read a single trn frame from file fn, which is closed afterwards