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38 #ifndef GMX_FILEIO_TPXIO_H
39 #define GMX_FILEIO_TPXIO_H
42 /**************************************************************
44 * The routines in the corresponding c-file tpxio.c
45 * are based on the lower level routines in gmxfio.c
46 * The integer file pointer returned from open_tpx
47 * can also be used with the routines in gmxfio.h
49 **************************************************************/
50 #include "../legacyheaders/types/inputrec.h"
51 #include "../legacyheaders/types/state.h"
65 int bIr; /* Non zero if input_rec is present */
66 int bBox; /* Non zero if a box is present */
67 int bTop; /* Non zero if a topology is present */
68 int bX; /* Non zero if coordinates are present */
69 int bV; /* Non zero if velocities are present */
70 int bF; /* Non zero if forces are present */
72 int natoms; /* The total number of atoms */
73 int ngtc; /* The number of temperature coupling groups */
74 real lambda; /* Current value of lambda */
75 int fep_state; /* Current value of the alchemical state --
76 * not yet printed out. */
77 /*a better decision will eventually (5.0 or later) need to be made
78 on how to treat the alchemical state of the system, which can now
79 vary through a simulation, and cannot be completely described
80 though a single lambda variable, or even a single state
81 index. Eventually, should probably be a vector. MRS*/
85 * These routines handle reading and writing of preprocessed
86 * topology files in any of the following formats:
87 * TPR : topology in XDR format, portable accross platforms
88 * TPB : binary topology, not portable accross platforms
89 * TPA : ascii topology (possibbly huge)
90 * TRR : trajectory in XDR format (non compressed)
91 * TRJ : trajectory in binary format
93 * Files are written in the precision with which the source are compiled,
94 * but double and single precision can be read by either.
97 t_fileio *open_tpx(const char *fn, const char *mode);
98 /* Return an file pointer corresponding to the file you have just opened */
100 void close_tpx(t_fileio *fio);
101 /* Close the file corresponding to fio */
103 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
104 int *version, int *generation);
105 /* Read the header from a tpx file and then close it again.
106 * By setting TopOnlyOK to true, it is possible to read future
107 * versions too (we skip the changed inputrec), provided we havent
108 * changed the topology description. If it is possible to read
109 * the inputrec it will still be done even if TopOnlyOK is TRUE.
111 * The version and generation if the topology (see top of tpxio.c)
112 * are returned in the two last arguments.
115 void write_tpx_state(const char *fn,
116 t_inputrec *ir, t_state *state, struct gmx_mtop_t *mtop);
117 /* Write a file, and close it again.
118 * If fn == NULL, an efTPA file will be written to stdout (which
119 * will not be closed afterwards)
122 void read_tpx_state(const char *fn,
123 t_inputrec *ir, t_state *state, rvec *f,
124 struct gmx_mtop_t *mtop);
125 int read_tpx(const char *fn,
126 t_inputrec *ir, matrix box, int *natoms,
127 rvec *x, rvec *v, rvec *f, struct gmx_mtop_t *mtop);
128 /* Read a file, and close it again.
129 * If fn == NULL, an efTPA file will be read from stdin (which
130 * will not be closed afterwards)
131 * When step, t or lambda are NULL they will not be stored.
132 * Returns ir->ePBC, if it could be read from the file.
135 int read_tpx_top(const char *fn,
136 t_inputrec *ir, matrix box, int *natoms,
137 rvec *x, rvec *v, rvec *f, struct t_topology *top);
138 /* As read_tpx, but for the old t_topology struct */
140 gmx_bool fn2bTPX(const char *file);
141 /* return if *file is one of the TPX file types */
143 gmx_bool read_tps_conf(const char *infile, char *title, struct t_topology *top,
144 int *ePBC, rvec **x, rvec **v, matrix box, gmx_bool bMass);
145 /* Read title, top.atoms, x, v (if not NULL) and box from an STX file,
146 * memory for atoms, x and v will be allocated.
147 * Return TRUE if a complete topology was read.
148 * If infile is a TPX file read the whole top,
149 * else if bMass=TRUE, read the masses into top.atoms from the mass database.
152 void tpx_make_chain_identifiers(struct t_atoms *atoms, struct t_block *mols);