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43 #include "gromacs/fileio/gmxfio.h"
44 #include "gromacs/fileio/gmxfio-xdr.h"
45 #include "gromacs/legacyheaders/names.h"
46 #include "gromacs/legacyheaders/txtdump.h"
47 #include "gromacs/utility/fatalerror.h"
48 #include "gromacs/utility/futil.h"
49 #include "gromacs/utility/smalloc.h"
52 #define GROMACS_MAGIC 1993
54 static int nFloatSize(t_trnheader *sh)
60 nflsize = sh->box_size/(DIM*DIM);
64 nflsize = sh->x_size/(sh->natoms*DIM);
68 nflsize = sh->v_size/(sh->natoms*DIM);
72 nflsize = sh->f_size/(sh->natoms*DIM);
76 gmx_file("Can not determine precision of trn file");
79 if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
81 gmx_fatal(FARGS, "Float size %d. Maybe different CPU?", nflsize);
87 static gmx_bool do_trnheader(t_fileio *fio, gmx_bool bRead, t_trnheader *sh, gmx_bool *bOK)
89 int magic = GROMACS_MAGIC;
90 static gmx_bool bFirst = TRUE;
95 if (!gmx_fio_do_int(fio, magic) || magic != GROMACS_MAGIC)
102 *bOK = *bOK && gmx_fio_do_string(fio, buf);
105 fprintf(stderr, "trn version: %s ", buf);
110 sprintf(buf, "GMX_trn_file");
111 *bOK = *bOK && gmx_fio_do_string(fio, buf);
113 *bOK = *bOK && gmx_fio_do_int(fio, sh->ir_size);
114 *bOK = *bOK && gmx_fio_do_int(fio, sh->e_size);
115 *bOK = *bOK && gmx_fio_do_int(fio, sh->box_size);
116 *bOK = *bOK && gmx_fio_do_int(fio, sh->vir_size);
117 *bOK = *bOK && gmx_fio_do_int(fio, sh->pres_size);
118 *bOK = *bOK && gmx_fio_do_int(fio, sh->top_size);
119 *bOK = *bOK && gmx_fio_do_int(fio, sh->sym_size);
120 *bOK = *bOK && gmx_fio_do_int(fio, sh->x_size);
121 *bOK = *bOK && gmx_fio_do_int(fio, sh->v_size);
122 *bOK = *bOK && gmx_fio_do_int(fio, sh->f_size);
123 *bOK = *bOK && gmx_fio_do_int(fio, sh->natoms);
129 sh->bDouble = (nFloatSize(sh) == sizeof(double));
130 gmx_fio_setprecision(fio, sh->bDouble);
134 fprintf(stderr, "(%s precision)\n", sh->bDouble ? "double" : "single");
138 *bOK = *bOK && gmx_fio_do_int(fio, sh->step);
139 *bOK = *bOK && gmx_fio_do_int(fio, sh->nre);
140 *bOK = *bOK && gmx_fio_do_real(fio, sh->t);
141 *bOK = *bOK && gmx_fio_do_real(fio, sh->lambda);
146 static gmx_bool do_htrn(t_fileio *fio, t_trnheader *sh,
147 rvec *box, rvec *x, rvec *v, rvec *f)
153 if (sh->box_size != 0)
155 bOK = bOK && gmx_fio_ndo_rvec(fio, box, DIM);
157 if (sh->vir_size != 0)
159 bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
161 if (sh->pres_size != 0)
163 bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
167 bOK = bOK && gmx_fio_ndo_rvec(fio, x, sh->natoms);
171 bOK = bOK && gmx_fio_ndo_rvec(fio, v, sh->natoms);
175 bOK = bOK && gmx_fio_ndo_rvec(fio, f, sh->natoms);
181 static gmx_bool do_trn(t_fileio *fio, gmx_bool bRead, int *step, real *t, real *lambda,
182 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
190 sh->box_size = (box) ? sizeof(matrix) : 0;
191 sh->x_size = ((x) ? (*natoms*sizeof(x[0])) : 0);
192 sh->v_size = ((v) ? (*natoms*sizeof(v[0])) : 0);
193 sh->f_size = ((f) ? (*natoms*sizeof(f[0])) : 0);
194 sh->natoms = *natoms;
198 sh->lambda = *lambda;
200 if (!do_trnheader(fio, bRead, sh, &bOK))
206 *natoms = sh->natoms;
209 *lambda = sh->lambda;
212 gmx_file("inputrec in trn file");
216 gmx_file("energies in trn file");
220 gmx_file("topology in trn file");
224 gmx_file("symbol table in trn file");
227 bOK = do_htrn(fio, sh, box, x, v, f);
234 /************************************************************
236 * The following routines are the exported ones
238 ************************************************************/
240 void read_trnheader(const char *fn, t_trnheader *trn)
245 fio = open_trn(fn, "r");
246 if (!do_trnheader(fio, TRUE, trn, &bOK))
248 gmx_fatal(FARGS, "Empty file %s", fn);
253 gmx_bool fread_trnheader(t_fileio *fio, t_trnheader *trn, gmx_bool *bOK)
255 return do_trnheader(fio, TRUE, trn, bOK);
258 void write_trn(const char *fn, int step, real t, real lambda,
259 rvec *box, int natoms, rvec *x, rvec *v, rvec *f)
263 fio = open_trn(fn, "w");
264 do_trn(fio, FALSE, &step, &t, &lambda, box, &natoms, x, v, f);
268 void read_trn(const char *fn, int *step, real *t, real *lambda,
269 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
273 fio = open_trn(fn, "r");
274 (void) do_trn(fio, TRUE, step, t, lambda, box, natoms, x, v, f);
278 void fwrite_trn(t_fileio *fio, int step, real t, real lambda,
279 rvec *box, int natoms, rvec *x, rvec *v, rvec *f)
281 if (do_trn(fio, FALSE, &step, &t, &lambda, box, &natoms, x, v, f) == FALSE)
283 gmx_file("Cannot write trajectory frame; maybe you are out of disk space?");
288 gmx_bool fread_trn(t_fileio *fio, int *step, real *t, real *lambda,
289 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
291 return do_trn(fio, TRUE, step, t, lambda, box, natoms, x, v, f);
294 gmx_bool fread_htrn(t_fileio *fio, t_trnheader *trn, rvec *box, rvec *x, rvec *v,
297 return do_htrn(fio, trn, box, x, v, f);
300 t_fileio *open_trn(const char *fn, const char *mode)
302 return gmx_fio_open(fn, mode);
305 void close_trn(t_fileio *fio)