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43 #include "gromacs/fileio/gmxfio.h"
44 #include "gromacs/legacyheaders/names.h"
45 #include "gromacs/legacyheaders/txtdump.h"
46 #include "gromacs/utility/fatalerror.h"
47 #include "gromacs/utility/futil.h"
48 #include "gromacs/utility/smalloc.h"
51 #define GROMACS_MAGIC 1993
53 static int nFloatSize(t_trnheader *sh)
59 nflsize = sh->box_size/(DIM*DIM);
63 nflsize = sh->x_size/(sh->natoms*DIM);
67 nflsize = sh->v_size/(sh->natoms*DIM);
71 nflsize = sh->f_size/(sh->natoms*DIM);
75 gmx_file("Can not determine precision of trn file");
78 if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
80 gmx_fatal(FARGS, "Float size %d. Maybe different CPU?", nflsize);
86 static gmx_bool do_trnheader(t_fileio *fio, gmx_bool bRead, t_trnheader *sh, gmx_bool *bOK)
88 int magic = GROMACS_MAGIC;
89 static gmx_bool bFirst = TRUE;
94 gmx_fio_checktype(fio);
96 if (!gmx_fio_do_int(fio, magic) || magic != GROMACS_MAGIC)
103 *bOK = *bOK && gmx_fio_do_string(fio, buf);
106 fprintf(stderr, "trn version: %s ", buf);
111 sprintf(buf, "GMX_trn_file");
112 *bOK = *bOK && gmx_fio_do_string(fio, buf);
114 *bOK = *bOK && gmx_fio_do_int(fio, sh->ir_size);
115 *bOK = *bOK && gmx_fio_do_int(fio, sh->e_size);
116 *bOK = *bOK && gmx_fio_do_int(fio, sh->box_size);
117 *bOK = *bOK && gmx_fio_do_int(fio, sh->vir_size);
118 *bOK = *bOK && gmx_fio_do_int(fio, sh->pres_size);
119 *bOK = *bOK && gmx_fio_do_int(fio, sh->top_size);
120 *bOK = *bOK && gmx_fio_do_int(fio, sh->sym_size);
121 *bOK = *bOK && gmx_fio_do_int(fio, sh->x_size);
122 *bOK = *bOK && gmx_fio_do_int(fio, sh->v_size);
123 *bOK = *bOK && gmx_fio_do_int(fio, sh->f_size);
124 *bOK = *bOK && gmx_fio_do_int(fio, sh->natoms);
130 sh->bDouble = (nFloatSize(sh) == sizeof(double));
131 gmx_fio_setprecision(fio, sh->bDouble);
135 fprintf(stderr, "(%s precision)\n", sh->bDouble ? "double" : "single");
139 *bOK = *bOK && gmx_fio_do_int(fio, sh->step);
140 *bOK = *bOK && gmx_fio_do_int(fio, sh->nre);
141 *bOK = *bOK && gmx_fio_do_real(fio, sh->t);
142 *bOK = *bOK && gmx_fio_do_real(fio, sh->lambda);
147 static gmx_bool do_htrn(t_fileio *fio, t_trnheader *sh,
148 rvec *box, rvec *x, rvec *v, rvec *f)
154 if (sh->box_size != 0)
156 bOK = bOK && gmx_fio_ndo_rvec(fio, box, DIM);
158 if (sh->vir_size != 0)
160 bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
162 if (sh->pres_size != 0)
164 bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
168 bOK = bOK && gmx_fio_ndo_rvec(fio, x, sh->natoms);
172 bOK = bOK && gmx_fio_ndo_rvec(fio, v, sh->natoms);
176 bOK = bOK && gmx_fio_ndo_rvec(fio, f, sh->natoms);
182 static gmx_bool do_trn(t_fileio *fio, gmx_bool bRead, int *step, real *t, real *lambda,
183 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
191 sh->box_size = (box) ? sizeof(matrix) : 0;
192 sh->x_size = ((x) ? (*natoms*sizeof(x[0])) : 0);
193 sh->v_size = ((v) ? (*natoms*sizeof(v[0])) : 0);
194 sh->f_size = ((f) ? (*natoms*sizeof(f[0])) : 0);
195 sh->natoms = *natoms;
199 sh->lambda = *lambda;
201 if (!do_trnheader(fio, bRead, sh, &bOK))
207 *natoms = sh->natoms;
210 *lambda = sh->lambda;
213 gmx_file("inputrec in trn file");
217 gmx_file("energies in trn file");
221 gmx_file("topology in trn file");
225 gmx_file("symbol table in trn file");
228 bOK = do_htrn(fio, sh, box, x, v, f);
235 /************************************************************
237 * The following routines are the exported ones
239 ************************************************************/
241 void read_trnheader(const char *fn, t_trnheader *trn)
246 fio = open_trn(fn, "r");
247 if (!do_trnheader(fio, TRUE, trn, &bOK))
249 gmx_fatal(FARGS, "Empty file %s", fn);
254 gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK)
256 return do_trnheader(fio, TRUE, trn, bOK);
259 void write_trn(const char *fn, int step, real t, real lambda,
260 rvec *box, int natoms, rvec *x, rvec *v, rvec *f)
264 fio = open_trn(fn, "w");
265 do_trn(fio, FALSE, &step, &t, &lambda, box, &natoms, x, v, f);
269 void read_trn(const char *fn, int *step, real *t, real *lambda,
270 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
274 fio = open_trn(fn, "r");
275 (void) do_trn(fio, TRUE, step, t, lambda, box, natoms, x, v, f);
279 void fwrite_trn(t_fileio *fio, int step, real t, real lambda,
280 rvec *box, int natoms, rvec *x, rvec *v, rvec *f)
282 if (do_trn(fio, FALSE, &step, &t, &lambda, box, &natoms, x, v, f) == FALSE)
284 gmx_file("Cannot write trajectory frame; maybe you are out of disk space?");
289 gmx_bool fread_trn(t_fileio *fio, int *step, real *t, real *lambda,
290 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
292 return do_trn(fio, TRUE, step, t, lambda, box, natoms, x, v, f);
295 gmx_bool fread_htrn(t_fileio *fio, t_trnheader *trn, rvec *box, rvec *x, rvec *v,
298 return do_htrn(fio, trn, box, x, v, f);
301 t_fileio *open_trn(const char *fn, const char *mode)
303 return gmx_fio_open(fn, mode);
306 void close_trn(t_fileio *fio)