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43 #include "gromacs/fileio/gmxfio.h"
44 #include "gromacs/fileio/gmxfio-xdr.h"
45 #include "gromacs/mdtypes/md_enums.h"
46 #include "gromacs/utility/fatalerror.h"
47 #include "gromacs/utility/futil.h"
48 #include "gromacs/utility/smalloc.h"
52 static int nFloatSize(gmx_trr_header_t *sh)
58 nflsize = sh->box_size/(DIM*DIM);
62 nflsize = sh->x_size/(sh->natoms*DIM);
66 nflsize = sh->v_size/(sh->natoms*DIM);
70 nflsize = sh->f_size/(sh->natoms*DIM);
74 gmx_file("Can not determine precision of trr file");
77 if (((nflsize != sizeof(float)) && (nflsize != sizeof(double))))
79 gmx_fatal(FARGS, "Float size %d. Maybe different CPU?", nflsize);
85 /* Returns whether a valid frame header was read. Upon exit, *bOK is
86 TRUE if a normal outcome resulted. Usually that is the same thing,
87 but encountering the end of the file before reading the magic
88 integer is a normal outcome for TRR reading, and it does not
89 produce a valid frame header, so the values differ in that case.
90 That does not exclude the possibility of a reading error between
91 frames, but the trajectory-handling infrastructure needs an
92 overhaul before we can handle that. */
94 do_trr_frame_header(t_fileio *fio, bool bRead, gmx_trr_header_t *sh, gmx_bool *bOK)
96 const int magicValue = 1993;
97 int magic = magicValue;
98 static gmx_bool bFirst = TRUE;
103 if (!gmx_fio_do_int(fio, magic))
105 /* Failed to read an integer, which should be the magic
106 number, which usually means we've reached the end
107 of the file (but could be an I/O error that we now
111 if (magic != magicValue)
114 gmx_fatal(FARGS, "Failed to find GROMACS magic number in trr frame header, so this is not a trr file!\n");
119 *bOK = *bOK && gmx_fio_do_string(fio, buf);
122 fprintf(stderr, "trr version: %s ", buf);
127 sprintf(buf, "GMX_trn_file");
128 *bOK = *bOK && gmx_fio_do_string(fio, buf);
130 *bOK = *bOK && gmx_fio_do_int(fio, sh->ir_size);
131 *bOK = *bOK && gmx_fio_do_int(fio, sh->e_size);
132 *bOK = *bOK && gmx_fio_do_int(fio, sh->box_size);
133 *bOK = *bOK && gmx_fio_do_int(fio, sh->vir_size);
134 *bOK = *bOK && gmx_fio_do_int(fio, sh->pres_size);
135 *bOK = *bOK && gmx_fio_do_int(fio, sh->top_size);
136 *bOK = *bOK && gmx_fio_do_int(fio, sh->sym_size);
137 *bOK = *bOK && gmx_fio_do_int(fio, sh->x_size);
138 *bOK = *bOK && gmx_fio_do_int(fio, sh->v_size);
139 *bOK = *bOK && gmx_fio_do_int(fio, sh->f_size);
140 *bOK = *bOK && gmx_fio_do_int(fio, sh->natoms);
146 sh->bDouble = (nFloatSize(sh) == sizeof(double));
147 gmx_fio_setprecision(fio, sh->bDouble);
151 fprintf(stderr, "(%s precision)\n", sh->bDouble ? "double" : "single");
155 /* Note that TRR wasn't defined to be extensible, so we can't fix
156 * the fact that we used a default int for the step number, which
157 * is typically defined to be signed and 32 bit. */
158 int intStep = sh->step;
159 *bOK = *bOK && gmx_fio_do_int(fio, intStep);
161 *bOK = *bOK && gmx_fio_do_int(fio, sh->nre);
162 *bOK = *bOK && gmx_fio_do_real(fio, sh->t);
163 *bOK = *bOK && gmx_fio_do_real(fio, sh->lambda);
169 do_trr_frame_data(t_fileio *fio, gmx_trr_header_t *sh,
170 rvec *box, rvec *x, rvec *v, rvec *f)
176 if (sh->box_size != 0)
178 bOK = bOK && gmx_fio_ndo_rvec(fio, box, DIM);
180 if (sh->vir_size != 0)
182 bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
184 if (sh->pres_size != 0)
186 bOK = bOK && gmx_fio_ndo_rvec(fio, pv, DIM);
190 bOK = bOK && gmx_fio_ndo_rvec(fio, x, sh->natoms);
194 bOK = bOK && gmx_fio_ndo_rvec(fio, v, sh->natoms);
198 bOK = bOK && gmx_fio_ndo_rvec(fio, f, sh->natoms);
205 do_trr_frame(t_fileio *fio, bool bRead, gmx_int64_t *step, real *t, real *lambda,
206 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
208 gmx_trr_header_t *sh;
214 sh->box_size = (box) ? sizeof(matrix) : 0;
215 sh->x_size = ((x) ? (*natoms*sizeof(x[0])) : 0);
216 sh->v_size = ((v) ? (*natoms*sizeof(v[0])) : 0);
217 sh->f_size = ((f) ? (*natoms*sizeof(f[0])) : 0);
218 sh->natoms = *natoms;
222 sh->lambda = *lambda;
224 if (!do_trr_frame_header(fio, bRead, sh, &bOK))
230 *natoms = sh->natoms;
233 *lambda = sh->lambda;
236 gmx_file("inputrec in trr file");
240 gmx_file("energies in trr file");
244 gmx_file("topology in trr file");
248 gmx_file("symbol table in trr file");
251 bOK = do_trr_frame_data(fio, sh, box, x, v, f);
258 /************************************************************
260 * The following routines are the exported ones
262 ************************************************************/
264 void gmx_trr_read_single_header(const char *fn, gmx_trr_header_t *header)
266 t_fileio *fio = gmx_trr_open(fn, "r");
268 if (!do_trr_frame_header(fio, true, header, &bOK))
270 gmx_fatal(FARGS, "Empty file %s", fn);
275 gmx_bool gmx_trr_read_frame_header(t_fileio *fio, gmx_trr_header_t *header, gmx_bool *bOK)
277 return do_trr_frame_header(fio, true, header, bOK);
280 void gmx_trr_write_single_frame(const char *fn, gmx_int64_t step, real t, real lambda,
281 const rvec *box, int natoms, const rvec *x, const rvec *v, const rvec *f)
283 t_fileio *fio = gmx_trr_open(fn, "w");
284 do_trr_frame(fio, false, &step, &t, &lambda, const_cast<rvec *>(box), &natoms, const_cast<rvec *>(x), const_cast<rvec *>(v), const_cast<rvec *>(f));
288 void gmx_trr_read_single_frame(const char *fn, gmx_int64_t *step, real *t, real *lambda,
289 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
291 t_fileio *fio = gmx_trr_open(fn, "r");
292 do_trr_frame(fio, true, step, t, lambda, box, natoms, x, v, f);
296 void gmx_trr_write_frame(t_fileio *fio, gmx_int64_t step, real t, real lambda,
297 const rvec *box, int natoms, const rvec *x, const rvec *v, const rvec *f)
299 if (!do_trr_frame(fio, false, &step, &t, &lambda, const_cast<rvec *>(box), &natoms, const_cast<rvec *>(x), const_cast<rvec *>(v), const_cast<rvec *>(f)))
301 gmx_file("Cannot write trajectory frame; maybe you are out of disk space?");
306 gmx_bool gmx_trr_read_frame(t_fileio *fio, gmx_int64_t *step, real *t, real *lambda,
307 rvec *box, int *natoms, rvec *x, rvec *v, rvec *f)
309 return do_trr_frame(fio, true, step, t, lambda, box, natoms, x, v, f);
312 gmx_bool gmx_trr_read_frame_data(t_fileio *fio, gmx_trr_header_t *header,
313 rvec *box, rvec *x, rvec *v, rvec *f)
315 return do_trr_frame_data(fio, header, box, x, v, f);
318 t_fileio *gmx_trr_open(const char *fn, const char *mode)
320 return gmx_fio_open(fn, mode);
323 void gmx_trr_close(t_fileio *fio)