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40 /**************************************************************
42 * The routines in the corresponding c-file tpxio.c
43 * are based on the lower level routines in gmxfio.c
44 * The integer file pointer returned from open_tpx
45 * can also be used with the routines in gmxfio.h
47 **************************************************************/
48 #include "visibility.h"
58 int bIr; /* Non zero if input_rec is present */
59 int bBox; /* Non zero if a box is present */
60 int bTop; /* Non zero if a topology is present */
61 int bX; /* Non zero if coordinates are present */
62 int bV; /* Non zero if velocities are present */
63 int bF; /* Non zero if forces are present */
65 int natoms; /* The total number of atoms */
66 int ngtc; /* The number of temperature coupling groups */
67 real lambda; /* Current value of lambda */
68 int fep_state; /* Current value of the alchemical state --
69 * not yet printed out. */
70 /*a better decision will eventually (5.0 or later) need to be made
71 on how to treat the alchemical state of the system, which can now
72 vary through a simulation, and cannot be completely described
73 though a single lambda variable, or even a single state
74 index. Eventually, should probably be a vector. MRS*/
78 * These routines handle reading and writing of preprocessed
79 * topology files in any of the following formats:
80 * TPR : topology in XDR format, portable accross platforms
81 * TPB : binary topology, not portable accross platforms
82 * TPA : ascii topology (possibbly huge)
83 * TRR : trajectory in XDR format (non compressed)
84 * TRJ : trajectory in binary format
86 * Files are written in the precision with which the source are compiled,
87 * but double and single precision can be read by either.
91 t_fileio *open_tpx(const char *fn, const char *mode);
92 /* Return an file pointer corresponding to the file you have just opened */
95 void close_tpx(t_fileio *fio);
96 /* Close the file corresponding to fio */
99 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
100 int *version, int *generation);
101 /* Read the header from a tpx file and then close it again.
102 * By setting TopOnlyOK to true, it is possible to read future
103 * versions too (we skip the changed inputrec), provided we havent
104 * changed the topology description. If it is possible to read
105 * the inputrec it will still be done even if TopOnlyOK is TRUE.
107 * The version and generation if the topology (see top of tpxio.c)
108 * are returned in the two last arguments.
112 void write_tpx_state(const char *fn,
113 t_inputrec *ir,t_state *state,gmx_mtop_t *mtop);
114 /* Write a file, and close it again.
115 * If fn == NULL, an efTPA file will be written to stdout (which
116 * will not be closed afterwards)
120 void read_tpx_state(const char *fn,
121 t_inputrec *ir,t_state *state,rvec *f,
124 int read_tpx(const char *fn,
125 t_inputrec *ir,matrix box,int *natoms,
126 rvec *x,rvec *v,rvec *f,gmx_mtop_t *mtop);
127 /* Read a file, and close it again.
128 * If fn == NULL, an efTPA file will be read from stdin (which
129 * will not be closed afterwards)
130 * When step, t or lambda are NULL they will not be stored.
131 * 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,t_topology *top);
138 /* As read_tpx, but for the old t_topology struct */
141 gmx_bool fn2bTPX(const char *file);
142 /* return if *file is one of the TPX file types */
145 gmx_bool read_tps_conf(const char *infile,char *title,t_topology *top,
146 int *ePBC, rvec **x,rvec **v,matrix box,gmx_bool bMass);
147 /* Read title, top.atoms, x, v (if not NULL) and box from an STX file,
148 * memory for atoms, x and v will be allocated.
149 * Return TRUE if a complete topology was read.
150 * If infile is a TPX file read the whole top,
151 * else if bMass=TRUE, read the masses into top.atoms from the mass database.
154 void tpx_make_chain_identifiers(t_atoms *atoms,t_block *mols);