2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
44 #include "gromacs/fileio/gmxfio.h"
45 #include "gromacs/fileio/gmxfio-xdr.h"
46 #include "gromacs/fileio/xdrf.h"
47 #include "gromacs/legacyheaders/macros.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/pbcutil/pbc.h"
50 #include "gromacs/topology/topology.h"
51 #include "gromacs/utility/fatalerror.h"
52 #include "gromacs/utility/futil.h"
53 #include "gromacs/utility/smalloc.h"
55 /* The source code in this file should be thread-safe.
56 Please keep it that way. */
58 /* This number should be increased whenever the file format changes! */
59 static const int enx_version = 5;
61 const char *enx_block_id_name[] = {
62 "Averaged orientation restraints",
63 "Instantaneous orientation restraints",
64 "Orientation restraint order tensor(s)",
65 "Distance restraints",
72 /* Stuff for reading pre 4.1 energy files */
74 gmx_bool bOldFileOpen; /* Is this an open old file? */
75 gmx_bool bReadFirstStep; /* Did we read the first step? */
76 int first_step; /* First step in the energy file */
77 int step_prev; /* Previous step */
78 int nsum_prev; /* Previous step sum length */
79 t_energy *ener_prev; /* Previous energy sums */
90 static void enxsubblock_init(t_enxsubblock *sb)
94 sb->type = xdr_datatype_double;
96 sb->type = xdr_datatype_float;
112 static void enxsubblock_free(t_enxsubblock *sb)
148 for (i = 0; i < sb->sval_alloc; i++)
161 /* allocate the appropriate amount of memory for the given type and nr */
162 static void enxsubblock_alloc(t_enxsubblock *sb)
164 /* allocate the appropriate amount of memory */
167 case xdr_datatype_float:
168 if (sb->nr > sb->fval_alloc)
170 srenew(sb->fval, sb->nr);
171 sb->fval_alloc = sb->nr;
174 case xdr_datatype_double:
175 if (sb->nr > sb->dval_alloc)
177 srenew(sb->dval, sb->nr);
178 sb->dval_alloc = sb->nr;
181 case xdr_datatype_int:
182 if (sb->nr > sb->ival_alloc)
184 srenew(sb->ival, sb->nr);
185 sb->ival_alloc = sb->nr;
188 case xdr_datatype_int64:
189 if (sb->nr > sb->lval_alloc)
191 srenew(sb->lval, sb->nr);
192 sb->lval_alloc = sb->nr;
195 case xdr_datatype_char:
196 if (sb->nr > sb->cval_alloc)
198 srenew(sb->cval, sb->nr);
199 sb->cval_alloc = sb->nr;
202 case xdr_datatype_string:
203 if (sb->nr > sb->sval_alloc)
207 srenew(sb->sval, sb->nr);
208 for (i = sb->sval_alloc; i < sb->nr; i++)
212 sb->sval_alloc = sb->nr;
216 gmx_incons("Unknown block type: this file is corrupted or from the future");
220 static void enxblock_init(t_enxblock *eb)
228 static void enxblock_free(t_enxblock *eb)
230 if (eb->nsub_alloc > 0)
233 for (i = 0; i < eb->nsub_alloc; i++)
235 enxsubblock_free(&(eb->sub[i]));
243 void init_enxframe(t_enxframe *fr)
254 fr->nblock_alloc = 0;
259 void free_enxframe(t_enxframe *fr)
267 for (b = 0; b < fr->nblock_alloc; b++)
269 enxblock_free(&(fr->block[b]));
274 void add_blocks_enxframe(t_enxframe *fr, int n)
277 if (n > fr->nblock_alloc)
281 srenew(fr->block, n);
282 for (b = fr->nblock_alloc; b < fr->nblock; b++)
284 enxblock_init(&(fr->block[b]));
286 fr->nblock_alloc = n;
290 t_enxblock *find_block_id_enxframe(t_enxframe *ef, int id, t_enxblock *prev)
292 gmx_off_t starti = 0;
297 starti = (prev - ef->block) + 1;
299 for (i = starti; i < ef->nblock; i++)
301 if (ef->block[i].id == id)
303 return &(ef->block[i]);
309 void add_subblocks_enxblock(t_enxblock *eb, int n)
312 if (eb->nsub > eb->nsub_alloc)
317 for (b = eb->nsub_alloc; b < n; b++)
319 enxsubblock_init(&(eb->sub[b]));
325 static void enx_warning(const char *msg)
327 if (getenv("GMX_ENX_NO_FATAL") != NULL)
333 gmx_fatal(FARGS, "%s\n%s",
335 "If you want to use the correct frames before the corrupted frame and avoid this fatal error set the env.var. GMX_ENX_NO_FATAL");
339 static void edr_strings(XDR *xdr, gmx_bool bRead, int file_version,
340 int n, gmx_enxnm_t **nms)
349 for (i = 0; i < n; i++)
365 if (!xdr_string(xdr, &(nm->name), STRLEN))
367 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
369 if (file_version >= 2)
371 if (!xdr_string(xdr, &(nm->unit), STRLEN))
373 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
378 nm->unit = gmx_strdup("kJ/mol");
383 void do_enxnms(ener_file_t ef, int *nre, gmx_enxnm_t **nms)
387 gmx_bool bRead = gmx_fio_getread(ef->fio);
391 xdr = gmx_fio_getxdr(ef->fio);
393 if (!xdr_int(xdr, &magic))
397 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
404 /* Assume this is an old edr format */
407 ef->eo.bOldFileOpen = TRUE;
408 ef->eo.bReadFirstStep = FALSE;
409 srenew(ef->eo.ener_prev, *nre);
413 ef->eo.bOldFileOpen = FALSE;
417 gmx_fatal(FARGS, "Energy names magic number mismatch, this is not a GROMACS edr file");
419 file_version = enx_version;
420 xdr_int(xdr, &file_version);
421 if (file_version > enx_version)
423 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
427 if (file_version != enx_version)
429 fprintf(stderr, "Note: enx file_version %d, software version %d\n",
430 file_version, enx_version);
433 edr_strings(xdr, bRead, file_version, *nre, nms);
436 static gmx_bool do_eheader(ener_file_t ef, int *file_version, t_enxframe *fr,
437 int nre_test, gmx_bool *bWrongPrecision, gmx_bool *bOK)
439 int magic = -7777777;
440 real first_real_to_check;
441 int b, i, zero = 0, dum = 0;
442 gmx_bool bRead = gmx_fio_getread(ef->fio);
447 xdr_datatype dtreal = xdr_datatype_float;
449 xdr_datatype dtreal = xdr_datatype_double;
454 *bWrongPrecision = FALSE;
458 /* The original energy frame started with a real,
459 * so we have to use a real for compatibility.
460 * This is VERY DIRTY code, since do_eheader can be called
461 * with the wrong precision set and then we could read r > -1e10,
462 * while actually the intention was r < -1e10.
463 * When nre_test >= 0, do_eheader should therefore terminate
464 * before the number of i/o calls starts depending on what has been read
465 * (which is the case for for instance the block sizes for variable
466 * number of blocks, where this number is read before).
468 first_real_to_check = -2e10;
469 if (!gmx_fio_do_real(ef->fio, first_real_to_check))
473 if (first_real_to_check > -1e10)
475 /* Assume we are reading an old format */
477 fr->t = first_real_to_check;
478 if (!gmx_fio_do_int(ef->fio, dum))
486 if (!gmx_fio_do_int(ef->fio, magic))
490 if (magic != -7777777)
492 enx_warning("Energy header magic number mismatch, this is not a GROMACS edr file");
496 *file_version = enx_version;
497 if (!gmx_fio_do_int(ef->fio, *file_version))
501 if (*bOK && *file_version > enx_version)
503 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
505 if (!gmx_fio_do_double(ef->fio, fr->t))
509 if (!gmx_fio_do_int64(ef->fio, fr->step))
513 if (!bRead && fr->nsum == 1)
515 /* Do not store sums of length 1,
516 * since this does not add information.
518 if (!gmx_fio_do_int(ef->fio, zero))
525 if (!gmx_fio_do_int(ef->fio, fr->nsum))
530 if (*file_version >= 3)
532 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
539 fr->nsteps = max(1, fr->nsum);
541 if (*file_version >= 5)
543 if (!gmx_fio_do_double(ef->fio, fr->dt))
553 if (!gmx_fio_do_int(ef->fio, fr->nre))
557 if (*file_version < 4)
559 if (!gmx_fio_do_int(ef->fio, ndisre))
566 /* now reserved for possible future use */
567 if (!gmx_fio_do_int(ef->fio, dum))
573 if (!gmx_fio_do_int(ef->fio, fr->nblock))
584 if (*file_version >= 4)
586 enx_warning("Distance restraint blocks in old style in new style file");
594 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
595 if (bRead && nre_test >= 0 &&
596 ((fr->nre > 0 && fr->nre != nre_test) ||
597 fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
599 *bWrongPrecision = TRUE;
603 /* we now know what these should be, or we've already bailed out because
604 of wrong precision */
605 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0 ) )
607 enx_warning("edr file with negative step number or unreasonable time (and without version number).");
615 add_blocks_enxframe(fr, fr->nblock);
621 /* sub[0] is the instantaneous data, sub[1] is time averaged */
622 add_subblocks_enxblock(&(fr->block[0]), 2);
623 fr->block[0].id = enxDISRE;
624 fr->block[0].sub[0].nr = ndisre;
625 fr->block[0].sub[1].nr = ndisre;
626 fr->block[0].sub[0].type = dtreal;
627 fr->block[0].sub[1].type = dtreal;
631 /* read block header info */
632 for (b = startb; b < fr->nblock; b++)
634 if (*file_version < 4)
636 /* blocks in old version files always have 1 subblock that
637 consists of reals. */
642 add_subblocks_enxblock(&(fr->block[b]), 1);
646 if (fr->block[b].nsub != 1)
648 gmx_incons("Writing an old version .edr file with too many subblocks");
650 if (fr->block[b].sub[0].type != dtreal)
652 gmx_incons("Writing an old version .edr file the wrong subblock type");
655 nrint = fr->block[b].sub[0].nr;
657 if (!gmx_fio_do_int(ef->fio, nrint))
661 fr->block[b].id = b - startb;
662 fr->block[b].sub[0].nr = nrint;
663 fr->block[b].sub[0].type = dtreal;
668 /* in the new version files, the block header only contains
669 the ID and the number of subblocks */
670 int nsub = fr->block[b].nsub;
671 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
672 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
674 fr->block[b].nsub = nsub;
677 add_subblocks_enxblock(&(fr->block[b]), nsub);
680 /* read/write type & size for each subblock */
681 for (i = 0; i < nsub; i++)
683 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
684 int typenr = sub->type;
686 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
687 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
689 sub->type = (xdr_datatype)typenr;
693 if (!gmx_fio_do_int(ef->fio, fr->e_size))
698 /* now reserved for possible future use */
699 if (!gmx_fio_do_int(ef->fio, dum))
704 /* Do a dummy int to keep the format compatible with the old code */
705 if (!gmx_fio_do_int(ef->fio, dum))
710 if (*bOK && *file_version == 1 && nre_test < 0)
712 if (!ef->eo.bReadFirstStep)
714 ef->eo.bReadFirstStep = TRUE;
715 ef->eo.first_step = fr->step;
716 ef->eo.step_prev = fr->step;
717 ef->eo.nsum_prev = 0;
720 fr->nsum = fr->step - ef->eo.first_step + 1;
721 fr->nsteps = fr->step - ef->eo.step_prev;
728 void free_enxnms(int n, gmx_enxnm_t *nms)
732 for (i = 0; i < n; i++)
741 void close_enx(ener_file_t ef)
743 if (gmx_fio_close(ef->fio) != 0)
745 gmx_file("Cannot close energy file; it might be corrupt, or maybe you are out of disk space?");
749 static gmx_bool empty_file(const char *fn)
756 fp = gmx_fio_fopen(fn, "r");
757 ret = fread(&dum, sizeof(dum), 1, fp);
765 ener_file_t open_enx(const char *fn, const char *mode)
768 gmx_enxnm_t *nms = NULL;
769 int file_version = -1;
771 gmx_bool bWrongPrecision, bOK = TRUE;
772 struct ener_file *ef;
778 ef->fio = gmx_fio_open(fn, mode);
779 gmx_fio_setprecision(ef->fio, FALSE);
780 do_enxnms(ef, &nre, &nms);
782 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
785 gmx_file("Cannot read energy file header. Corrupt file?");
788 /* Now check whether this file is in single precision */
789 if (!bWrongPrecision &&
790 ((fr->e_size && (fr->nre == nre) &&
791 (nre*4*(long int)sizeof(float) == fr->e_size)) ) )
793 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
794 free_enxnms(nre, nms);
798 gmx_fio_rewind(ef->fio);
799 gmx_fio_setprecision(ef->fio, TRUE);
800 do_enxnms(ef, &nre, &nms);
801 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
804 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
807 if (((fr->e_size && (fr->nre == nre) &&
808 (nre*4*(long int)sizeof(double) == fr->e_size)) ))
810 fprintf(stderr, "Opened %s as double precision energy file\n",
817 gmx_fatal(FARGS, "File %s is empty", fn);
821 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?",
825 free_enxnms(nre, nms);
829 gmx_fio_rewind(ef->fio);
833 ef->fio = gmx_fio_open(fn, mode);
841 t_fileio *enx_file_pointer(const ener_file_t ef)
846 static void convert_full_sums(ener_old_t *ener_old, t_enxframe *fr)
850 double esum_all, eav_all;
856 for (i = 0; i < fr->nre; i++)
858 if (fr->ener[i].e != 0)
862 if (fr->ener[i].esum != 0)
867 if (ne > 0 && ns == 0)
869 /* We do not have all energy sums */
874 /* Convert old full simulation sums to sums between energy frames */
875 nstep_all = fr->step - ener_old->first_step + 1;
876 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
878 /* Set the new sum length: the frame step difference */
879 fr->nsum = fr->step - ener_old->step_prev;
880 for (i = 0; i < fr->nre; i++)
882 esum_all = fr->ener[i].esum;
883 eav_all = fr->ener[i].eav;
884 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
885 fr->ener[i].eav = eav_all - ener_old->ener_prev[i].eav
886 - dsqr(ener_old->ener_prev[i].esum/(nstep_all - fr->nsum)
887 - esum_all/nstep_all)*
888 (nstep_all - fr->nsum)*nstep_all/(double)fr->nsum;
889 ener_old->ener_prev[i].esum = esum_all;
890 ener_old->ener_prev[i].eav = eav_all;
892 ener_old->nsum_prev = nstep_all;
894 else if (fr->nsum > 0)
896 if (fr->nsum != nstep_all)
898 fprintf(stderr, "\nWARNING: something is wrong with the energy sums, will not use exact averages\n");
899 ener_old->nsum_prev = 0;
903 ener_old->nsum_prev = nstep_all;
905 /* Copy all sums to ener_prev */
906 for (i = 0; i < fr->nre; i++)
908 ener_old->ener_prev[i].esum = fr->ener[i].esum;
909 ener_old->ener_prev[i].eav = fr->ener[i].eav;
913 ener_old->step_prev = fr->step;
916 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr)
918 int file_version = -1;
920 gmx_bool bRead, bOK, bOK1, bSane;
921 real tmp1, tmp2, rdum;
925 bRead = gmx_fio_getread(ef->fio);
928 fr->e_size = fr->nre*sizeof(fr->ener[0].e)*4;
929 /*d_size = fr->ndisre*(sizeof(real)*2);*/
932 if (!do_eheader(ef, &file_version, fr, -1, NULL, &bOK))
936 fprintf(stderr, "\rLast energy frame read %d time %8.3f ",
937 ef->framenr-1, ef->frametime);
941 "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
947 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
953 if ((ef->framenr < 20 || ef->framenr % 10 == 0) &&
954 (ef->framenr < 200 || ef->framenr % 100 == 0) &&
955 (ef->framenr < 2000 || ef->framenr % 1000 == 0))
957 fprintf(stderr, "\rReading energy frame %6d time %8.3f ",
961 ef->frametime = fr->t;
963 /* Check sanity of this header */
965 for (b = 0; b < fr->nblock; b++)
967 bSane = bSane || (fr->block[b].nsub > 0);
969 if (!((fr->step >= 0) && bSane))
971 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
972 gmx_fio_getname(ef->fio));
973 fprintf(stderr, "Found: step=%"GMX_PRId64 ", nre=%d, nblock=%d, time=%g.\n"
974 "Trying to skip frame expect a crash though\n",
975 fr->step, fr->nre, fr->nblock, fr->t);
977 if (bRead && fr->nre > fr->e_alloc)
979 srenew(fr->ener, fr->nre);
980 for (i = fr->e_alloc; (i < fr->nre); i++)
984 fr->ener[i].esum = 0;
986 fr->e_alloc = fr->nre;
989 for (i = 0; i < fr->nre; i++)
991 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
993 /* Do not store sums of length 1,
994 * since this does not add information.
996 if (file_version == 1 ||
997 (bRead && fr->nsum > 0) || fr->nsum > 1)
999 tmp1 = fr->ener[i].eav;
1000 bOK = bOK && gmx_fio_do_real(ef->fio, tmp1);
1003 fr->ener[i].eav = tmp1;
1006 /* This is to save only in single precision (unless compiled in DP) */
1007 tmp2 = fr->ener[i].esum;
1008 bOK = bOK && gmx_fio_do_real(ef->fio, tmp2);
1011 fr->ener[i].esum = tmp2;
1014 if (file_version == 1)
1016 /* Old, unused real */
1018 bOK = bOK && gmx_fio_do_real(ef->fio, rdum);
1023 /* Here we can not check for file_version==1, since one could have
1024 * continued an old format simulation with a new one with mdrun -append.
1026 if (bRead && ef->eo.bOldFileOpen)
1028 /* Convert old full simulation sums to sums between energy frames */
1029 convert_full_sums(&(ef->eo), fr);
1031 /* read the blocks */
1032 for (b = 0; b < fr->nblock; b++)
1034 /* now read the subblocks. */
1035 int nsub = fr->block[b].nsub; /* shortcut */
1038 for (i = 0; i < nsub; i++)
1040 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
1044 enxsubblock_alloc(sub);
1047 /* read/write data */
1051 case xdr_datatype_float:
1052 bOK1 = gmx_fio_ndo_float(ef->fio, sub->fval, sub->nr);
1054 case xdr_datatype_double:
1055 bOK1 = gmx_fio_ndo_double(ef->fio, sub->dval, sub->nr);
1057 case xdr_datatype_int:
1058 bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr);
1060 case xdr_datatype_int64:
1061 bOK1 = gmx_fio_ndo_int64(ef->fio, sub->lval, sub->nr);
1063 case xdr_datatype_char:
1064 bOK1 = gmx_fio_ndo_uchar(ef->fio, sub->cval, sub->nr);
1066 case xdr_datatype_string:
1067 bOK1 = gmx_fio_ndo_string(ef->fio, sub->sval, sub->nr);
1070 gmx_incons("Reading unknown block data type: this file is corrupted or from the future");
1078 if (gmx_fio_flush(ef->fio) != 0)
1080 gmx_file("Cannot write energy file; maybe you are out of disk space?");
1088 fprintf(stderr, "\nLast energy frame read %d",
1090 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
1091 ef->framenr, fr->t);
1095 gmx_fatal(FARGS, "could not write energies");
1103 static real find_energy(const char *name, int nre, gmx_enxnm_t *enm,
1108 for (i = 0; i < nre; i++)
1110 if (strcmp(enm[i].name, name) == 0)
1112 return fr->ener[i].e;
1116 gmx_fatal(FARGS, "Could not find energy term named '%s'", name);
1122 void get_enx_state(const char *fn, real t, gmx_groups_t *groups, t_inputrec *ir,
1125 /* Should match the names in mdebin.c */
1126 static const char *boxvel_nm[] = {
1127 "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
1128 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
1131 static const char *pcouplmu_nm[] = {
1132 "Pcoupl-Mu-XX", "Pcoupl-Mu-YY", "Pcoupl-Mu-ZZ",
1133 "Pcoupl-Mu-YX", "Pcoupl-Mu-ZX", "Pcoupl-Mu-ZY"
1135 static const char *baro_nm[] = {
1140 int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
1141 int ind1[] = { XX, YY, ZZ, XX, XX, YY };
1142 int nre, nfr, i, j, ni, npcoupl;
1145 gmx_enxnm_t *enm = NULL;
1149 in = open_enx(fn, "r");
1150 do_enxnms(in, &nre, &enm);
1153 while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
1158 fprintf(stderr, "\n");
1160 if (nfr == 0 || fr->t != t)
1162 gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
1165 npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
1166 if (ir->epc == epcPARRINELLORAHMAN)
1168 clear_mat(state->boxv);
1169 for (i = 0; i < npcoupl; i++)
1171 state->boxv[ind0[i]][ind1[i]] =
1172 find_energy(boxvel_nm[i], nre, enm, fr);
1174 fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
1177 if (ir->etc == etcNOSEHOOVER)
1183 for (i = 0; i < state->ngtc; i++)
1185 ni = groups->grps[egcTC].nm_ind[i];
1186 bufi = *(groups->grpname[ni]);
1187 for (j = 0; (j < state->nhchainlength); j++)
1189 if (IR_NVT_TROTTER(ir))
1191 sprintf(cns, "-%d", j);
1193 sprintf(buf, "Xi%s-%s", cns, bufi);
1194 state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
1195 sprintf(buf, "vXi%s-%s", cns, bufi);
1196 state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
1200 fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
1202 if (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir))
1204 for (i = 0; i < state->nnhpres; i++)
1206 bufi = baro_nm[0]; /* All barostat DOF's together for now */
1207 for (j = 0; (j < state->nhchainlength); j++)
1209 sprintf(buf, "Xi-%d-%s", j, bufi);
1210 state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
1211 sprintf(buf, "vXi-%d-%s", j, bufi);
1212 state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
1215 fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
1219 free_enxnms(nre, enm);