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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
47 **************************************************************/
48 #include "gromacs/legacyheaders/types/inputrec.h"
49 #include "gromacs/legacyheaders/types/state.h"
62 int bIr; /* Non zero if input_rec is present */
63 int bBox; /* Non zero if a box is present */
64 int bTop; /* Non zero if a topology is present */
65 int bX; /* Non zero if coordinates are present */
66 int bV; /* Non zero if velocities are present */
67 int bF; /* Non zero if forces are present */
69 int natoms; /* The total number of atoms */
70 int ngtc; /* The number of temperature coupling groups */
71 real lambda; /* Current value of lambda */
72 int fep_state; /* Current value of the alchemical state --
73 * not yet printed out. */
74 /*a better decision will eventually (5.0 or later) need to be made
75 on how to treat the alchemical state of the system, which can now
76 vary through a simulation, and cannot be completely described
77 though a single lambda variable, or even a single state
78 index. Eventually, should probably be a vector. MRS*/
82 * These routines handle reading and writing of preprocessed
83 * topology files in any of the following formats:
84 * TPR : topology in XDR format, portable accross platforms
86 * Files are written in the precision with which the source are compiled,
87 * but double and single precision can be read by either.
90 void read_tpxheader(const char *fn, t_tpxheader *tpx, gmx_bool TopOnlyOK,
91 int *version, int *generation);
92 /* Read the header from a tpx file and then close it again.
93 * By setting TopOnlyOK to true, it is possible to read future
94 * versions too (we skip the changed inputrec), provided we havent
95 * changed the topology description. If it is possible to read
96 * the inputrec it will still be done even if TopOnlyOK is TRUE.
98 * The version and generation if the topology (see top of tpxio.c)
99 * are returned in the two last arguments.
102 void write_tpx_state(const char *fn,
103 t_inputrec *ir, t_state *state, struct gmx_mtop_t *mtop);
104 /* Write a file, and close it again.
107 void read_tpx_state(const char *fn,
108 t_inputrec *ir, t_state *state, rvec *f,
109 struct gmx_mtop_t *mtop);
110 int read_tpx(const char *fn,
111 t_inputrec *ir, matrix box, int *natoms,
112 rvec *x, rvec *v, rvec *f, struct gmx_mtop_t *mtop);
113 /* Read a file, and close it again.
114 * When step, t or lambda are NULL they will not be stored.
115 * Returns ir->ePBC, if it could be read from the file.
118 int read_tpx_top(const char *fn,
119 t_inputrec *ir, matrix box, int *natoms,
120 rvec *x, rvec *v, rvec *f, struct t_topology *top);
121 /* As read_tpx, but for the old t_topology struct */
123 gmx_bool fn2bTPX(const char *file);
124 /* return if *file is one of the TPX file types */