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46 #include "gromacs/utility/futil.h"
47 #include "gromacs/legacyheaders/macros.h"
49 #include "gromacs/fileio/gmxfio.h"
50 #include "gromacs/fileio/xdrf.h"
51 #include "gromacs/math/vec.h"
52 #include "gromacs/pbcutil/pbc.h"
53 #include "gromacs/topology/topology.h"
54 #include "gromacs/utility/fatalerror.h"
55 #include "gromacs/utility/smalloc.h"
57 /* The source code in this file should be thread-safe.
58 Please keep it that way. */
60 /* This number should be increased whenever the file format changes! */
61 static const int enx_version = 5;
63 const char *enx_block_id_name[] = {
64 "Averaged orientation restraints",
65 "Instantaneous orientation restraints",
66 "Orientation restraint order tensor(s)",
67 "Distance restraints",
74 /* Stuff for reading pre 4.1 energy files */
76 gmx_bool bOldFileOpen; /* Is this an open old file? */
77 gmx_bool bReadFirstStep; /* Did we read the first step? */
78 int first_step; /* First step in the energy file */
79 int step_prev; /* Previous step */
80 int nsum_prev; /* Previous step sum length */
81 t_energy *ener_prev; /* Previous energy sums */
92 static void enxsubblock_init(t_enxsubblock *sb)
96 sb->type = xdr_datatype_double;
98 sb->type = xdr_datatype_float;
114 static void enxsubblock_free(t_enxsubblock *sb)
150 for (i = 0; i < sb->sval_alloc; i++)
163 /* allocate the appropriate amount of memory for the given type and nr */
164 static void enxsubblock_alloc(t_enxsubblock *sb)
166 /* allocate the appropriate amount of memory */
169 case xdr_datatype_float:
170 if (sb->nr > sb->fval_alloc)
172 srenew(sb->fval, sb->nr);
173 sb->fval_alloc = sb->nr;
176 case xdr_datatype_double:
177 if (sb->nr > sb->dval_alloc)
179 srenew(sb->dval, sb->nr);
180 sb->dval_alloc = sb->nr;
183 case xdr_datatype_int:
184 if (sb->nr > sb->ival_alloc)
186 srenew(sb->ival, sb->nr);
187 sb->ival_alloc = sb->nr;
190 case xdr_datatype_int64:
191 if (sb->nr > sb->lval_alloc)
193 srenew(sb->lval, sb->nr);
194 sb->lval_alloc = sb->nr;
197 case xdr_datatype_char:
198 if (sb->nr > sb->cval_alloc)
200 srenew(sb->cval, sb->nr);
201 sb->cval_alloc = sb->nr;
204 case xdr_datatype_string:
205 if (sb->nr > sb->sval_alloc)
209 srenew(sb->sval, sb->nr);
210 for (i = sb->sval_alloc; i < sb->nr; i++)
214 sb->sval_alloc = sb->nr;
218 gmx_incons("Unknown block type: this file is corrupted or from the future");
222 static void enxblock_init(t_enxblock *eb)
230 static void enxblock_free(t_enxblock *eb)
232 if (eb->nsub_alloc > 0)
235 for (i = 0; i < eb->nsub_alloc; i++)
237 enxsubblock_free(&(eb->sub[i]));
245 void init_enxframe(t_enxframe *fr)
256 fr->nblock_alloc = 0;
261 void free_enxframe(t_enxframe *fr)
269 for (b = 0; b < fr->nblock_alloc; b++)
271 enxblock_free(&(fr->block[b]));
276 void add_blocks_enxframe(t_enxframe *fr, int n)
279 if (n > fr->nblock_alloc)
283 srenew(fr->block, n);
284 for (b = fr->nblock_alloc; b < fr->nblock; b++)
286 enxblock_init(&(fr->block[b]));
288 fr->nblock_alloc = n;
292 t_enxblock *find_block_id_enxframe(t_enxframe *ef, int id, t_enxblock *prev)
294 gmx_off_t starti = 0;
299 starti = (prev - ef->block) + 1;
301 for (i = starti; i < ef->nblock; i++)
303 if (ef->block[i].id == id)
305 return &(ef->block[i]);
311 void add_subblocks_enxblock(t_enxblock *eb, int n)
314 if (eb->nsub > eb->nsub_alloc)
319 for (b = eb->nsub_alloc; b < n; b++)
321 enxsubblock_init(&(eb->sub[b]));
327 static void enx_warning(const char *msg)
329 if (getenv("GMX_ENX_NO_FATAL") != NULL)
335 gmx_fatal(FARGS, "%s\n%s",
337 "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");
341 static void edr_strings(XDR *xdr, gmx_bool bRead, int file_version,
342 int n, gmx_enxnm_t **nms)
351 for (i = 0; i < n; i++)
367 if (!xdr_string(xdr, &(nm->name), STRLEN))
369 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
371 if (file_version >= 2)
373 if (!xdr_string(xdr, &(nm->unit), STRLEN))
375 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
380 nm->unit = gmx_strdup("kJ/mol");
385 void do_enxnms(ener_file_t ef, int *nre, gmx_enxnm_t **nms)
389 gmx_bool bRead = gmx_fio_getread(ef->fio);
393 gmx_fio_checktype(ef->fio);
395 xdr = gmx_fio_getxdr(ef->fio);
397 if (!xdr_int(xdr, &magic))
401 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
408 /* Assume this is an old edr format */
411 ef->eo.bOldFileOpen = TRUE;
412 ef->eo.bReadFirstStep = FALSE;
413 srenew(ef->eo.ener_prev, *nre);
417 ef->eo.bOldFileOpen = FALSE;
421 gmx_fatal(FARGS, "Energy names magic number mismatch, this is not a GROMACS edr file");
423 file_version = enx_version;
424 xdr_int(xdr, &file_version);
425 if (file_version > enx_version)
427 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
431 if (file_version != enx_version)
433 fprintf(stderr, "Note: enx file_version %d, software version %d\n",
434 file_version, enx_version);
437 edr_strings(xdr, bRead, file_version, *nre, nms);
440 static gmx_bool do_eheader(ener_file_t ef, int *file_version, t_enxframe *fr,
441 int nre_test, gmx_bool *bWrongPrecision, gmx_bool *bOK)
443 int magic = -7777777;
444 real first_real_to_check;
445 int b, i, zero = 0, dum = 0;
446 gmx_bool bRead = gmx_fio_getread(ef->fio);
451 xdr_datatype dtreal = xdr_datatype_float;
453 xdr_datatype dtreal = xdr_datatype_double;
458 *bWrongPrecision = FALSE;
462 /* The original energy frame started with a real,
463 * so we have to use a real for compatibility.
464 * This is VERY DIRTY code, since do_eheader can be called
465 * with the wrong precision set and then we could read r > -1e10,
466 * while actually the intention was r < -1e10.
467 * When nre_test >= 0, do_eheader should therefore terminate
468 * before the number of i/o calls starts depending on what has been read
469 * (which is the case for for instance the block sizes for variable
470 * number of blocks, where this number is read before).
472 first_real_to_check = -2e10;
473 if (!gmx_fio_do_real(ef->fio, first_real_to_check))
477 if (first_real_to_check > -1e10)
479 /* Assume we are reading an old format */
481 fr->t = first_real_to_check;
482 if (!gmx_fio_do_int(ef->fio, dum))
490 if (!gmx_fio_do_int(ef->fio, magic))
494 if (magic != -7777777)
496 enx_warning("Energy header magic number mismatch, this is not a GROMACS edr file");
500 *file_version = enx_version;
501 if (!gmx_fio_do_int(ef->fio, *file_version))
505 if (*bOK && *file_version > enx_version)
507 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
509 if (!gmx_fio_do_double(ef->fio, fr->t))
513 if (!gmx_fio_do_int64(ef->fio, fr->step))
517 if (!bRead && fr->nsum == 1)
519 /* Do not store sums of length 1,
520 * since this does not add information.
522 if (!gmx_fio_do_int(ef->fio, zero))
529 if (!gmx_fio_do_int(ef->fio, fr->nsum))
534 if (*file_version >= 3)
536 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
543 fr->nsteps = max(1, fr->nsum);
545 if (*file_version >= 5)
547 if (!gmx_fio_do_double(ef->fio, fr->dt))
557 if (!gmx_fio_do_int(ef->fio, fr->nre))
561 if (*file_version < 4)
563 if (!gmx_fio_do_int(ef->fio, ndisre))
570 /* now reserved for possible future use */
571 if (!gmx_fio_do_int(ef->fio, dum))
577 if (!gmx_fio_do_int(ef->fio, fr->nblock))
588 if (*file_version >= 4)
590 enx_warning("Distance restraint blocks in old style in new style file");
598 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
599 if (bRead && nre_test >= 0 &&
600 ((fr->nre > 0 && fr->nre != nre_test) ||
601 fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
603 *bWrongPrecision = TRUE;
607 /* we now know what these should be, or we've already bailed out because
608 of wrong precision */
609 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0 ) )
611 enx_warning("edr file with negative step number or unreasonable time (and without version number).");
619 add_blocks_enxframe(fr, fr->nblock);
625 /* sub[0] is the instantaneous data, sub[1] is time averaged */
626 add_subblocks_enxblock(&(fr->block[0]), 2);
627 fr->block[0].id = enxDISRE;
628 fr->block[0].sub[0].nr = ndisre;
629 fr->block[0].sub[1].nr = ndisre;
630 fr->block[0].sub[0].type = dtreal;
631 fr->block[0].sub[1].type = dtreal;
635 /* read block header info */
636 for (b = startb; b < fr->nblock; b++)
638 if (*file_version < 4)
640 /* blocks in old version files always have 1 subblock that
641 consists of reals. */
646 add_subblocks_enxblock(&(fr->block[b]), 1);
650 if (fr->block[b].nsub != 1)
652 gmx_incons("Writing an old version .edr file with too many subblocks");
654 if (fr->block[b].sub[0].type != dtreal)
656 gmx_incons("Writing an old version .edr file the wrong subblock type");
659 nrint = fr->block[b].sub[0].nr;
661 if (!gmx_fio_do_int(ef->fio, nrint))
665 fr->block[b].id = b - startb;
666 fr->block[b].sub[0].nr = nrint;
667 fr->block[b].sub[0].type = dtreal;
672 /* in the new version files, the block header only contains
673 the ID and the number of subblocks */
674 int nsub = fr->block[b].nsub;
675 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
676 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
678 fr->block[b].nsub = nsub;
681 add_subblocks_enxblock(&(fr->block[b]), nsub);
684 /* read/write type & size for each subblock */
685 for (i = 0; i < nsub; i++)
687 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
688 int typenr = sub->type;
690 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
691 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
693 sub->type = (xdr_datatype)typenr;
697 if (!gmx_fio_do_int(ef->fio, fr->e_size))
702 /* now reserved for possible future use */
703 if (!gmx_fio_do_int(ef->fio, dum))
708 /* Do a dummy int to keep the format compatible with the old code */
709 if (!gmx_fio_do_int(ef->fio, dum))
714 if (*bOK && *file_version == 1 && nre_test < 0)
716 if (!ef->eo.bReadFirstStep)
718 ef->eo.bReadFirstStep = TRUE;
719 ef->eo.first_step = fr->step;
720 ef->eo.step_prev = fr->step;
721 ef->eo.nsum_prev = 0;
724 fr->nsum = fr->step - ef->eo.first_step + 1;
725 fr->nsteps = fr->step - ef->eo.step_prev;
732 void free_enxnms(int n, gmx_enxnm_t *nms)
736 for (i = 0; i < n; i++)
745 void close_enx(ener_file_t ef)
747 if (gmx_fio_close(ef->fio) != 0)
749 gmx_file("Cannot close energy file; it might be corrupt, or maybe you are out of disk space?");
753 static gmx_bool empty_file(const char *fn)
760 fp = gmx_fio_fopen(fn, "r");
761 ret = fread(&dum, sizeof(dum), 1, fp);
769 ener_file_t open_enx(const char *fn, const char *mode)
772 gmx_enxnm_t *nms = NULL;
773 int file_version = -1;
775 gmx_bool bWrongPrecision, bOK = TRUE;
776 struct ener_file *ef;
782 ef->fio = gmx_fio_open(fn, mode);
783 gmx_fio_checktype(ef->fio);
784 gmx_fio_setprecision(ef->fio, FALSE);
785 do_enxnms(ef, &nre, &nms);
787 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
790 gmx_file("Cannot read energy file header. Corrupt file?");
793 /* Now check whether this file is in single precision */
794 if (!bWrongPrecision &&
795 ((fr->e_size && (fr->nre == nre) &&
796 (nre*4*(long int)sizeof(float) == fr->e_size)) ) )
798 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
799 free_enxnms(nre, nms);
803 gmx_fio_rewind(ef->fio);
804 gmx_fio_checktype(ef->fio);
805 gmx_fio_setprecision(ef->fio, TRUE);
806 do_enxnms(ef, &nre, &nms);
807 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
810 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
813 if (((fr->e_size && (fr->nre == nre) &&
814 (nre*4*(long int)sizeof(double) == fr->e_size)) ))
816 fprintf(stderr, "Opened %s as double precision energy file\n",
823 gmx_fatal(FARGS, "File %s is empty", fn);
827 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?",
831 free_enxnms(nre, nms);
835 gmx_fio_rewind(ef->fio);
839 ef->fio = gmx_fio_open(fn, mode);
847 t_fileio *enx_file_pointer(const ener_file_t ef)
852 static void convert_full_sums(ener_old_t *ener_old, t_enxframe *fr)
856 double esum_all, eav_all;
862 for (i = 0; i < fr->nre; i++)
864 if (fr->ener[i].e != 0)
868 if (fr->ener[i].esum != 0)
873 if (ne > 0 && ns == 0)
875 /* We do not have all energy sums */
880 /* Convert old full simulation sums to sums between energy frames */
881 nstep_all = fr->step - ener_old->first_step + 1;
882 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
884 /* Set the new sum length: the frame step difference */
885 fr->nsum = fr->step - ener_old->step_prev;
886 for (i = 0; i < fr->nre; i++)
888 esum_all = fr->ener[i].esum;
889 eav_all = fr->ener[i].eav;
890 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
891 fr->ener[i].eav = eav_all - ener_old->ener_prev[i].eav
892 - dsqr(ener_old->ener_prev[i].esum/(nstep_all - fr->nsum)
893 - esum_all/nstep_all)*
894 (nstep_all - fr->nsum)*nstep_all/(double)fr->nsum;
895 ener_old->ener_prev[i].esum = esum_all;
896 ener_old->ener_prev[i].eav = eav_all;
898 ener_old->nsum_prev = nstep_all;
900 else if (fr->nsum > 0)
902 if (fr->nsum != nstep_all)
904 fprintf(stderr, "\nWARNING: something is wrong with the energy sums, will not use exact averages\n");
905 ener_old->nsum_prev = 0;
909 ener_old->nsum_prev = nstep_all;
911 /* Copy all sums to ener_prev */
912 for (i = 0; i < fr->nre; i++)
914 ener_old->ener_prev[i].esum = fr->ener[i].esum;
915 ener_old->ener_prev[i].eav = fr->ener[i].eav;
919 ener_old->step_prev = fr->step;
922 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr)
924 int file_version = -1;
926 gmx_bool bRead, bOK, bOK1, bSane;
927 real tmp1, tmp2, rdum;
931 bRead = gmx_fio_getread(ef->fio);
934 fr->e_size = fr->nre*sizeof(fr->ener[0].e)*4;
935 /*d_size = fr->ndisre*(sizeof(real)*2);*/
937 gmx_fio_checktype(ef->fio);
939 if (!do_eheader(ef, &file_version, fr, -1, NULL, &bOK))
943 fprintf(stderr, "\rLast energy frame read %d time %8.3f ",
944 ef->framenr-1, ef->frametime);
948 "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
954 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
960 if ((ef->framenr < 20 || ef->framenr % 10 == 0) &&
961 (ef->framenr < 200 || ef->framenr % 100 == 0) &&
962 (ef->framenr < 2000 || ef->framenr % 1000 == 0))
964 fprintf(stderr, "\rReading energy frame %6d time %8.3f ",
968 ef->frametime = fr->t;
970 /* Check sanity of this header */
972 for (b = 0; b < fr->nblock; b++)
974 bSane = bSane || (fr->block[b].nsub > 0);
976 if (!((fr->step >= 0) && bSane))
978 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
979 gmx_fio_getname(ef->fio));
980 fprintf(stderr, "Found: step=%"GMX_PRId64 ", nre=%d, nblock=%d, time=%g.\n"
981 "Trying to skip frame expect a crash though\n",
982 fr->step, fr->nre, fr->nblock, fr->t);
984 if (bRead && fr->nre > fr->e_alloc)
986 srenew(fr->ener, fr->nre);
987 for (i = fr->e_alloc; (i < fr->nre); i++)
991 fr->ener[i].esum = 0;
993 fr->e_alloc = fr->nre;
996 for (i = 0; i < fr->nre; i++)
998 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
1000 /* Do not store sums of length 1,
1001 * since this does not add information.
1003 if (file_version == 1 ||
1004 (bRead && fr->nsum > 0) || fr->nsum > 1)
1006 tmp1 = fr->ener[i].eav;
1007 bOK = bOK && gmx_fio_do_real(ef->fio, tmp1);
1010 fr->ener[i].eav = tmp1;
1013 /* This is to save only in single precision (unless compiled in DP) */
1014 tmp2 = fr->ener[i].esum;
1015 bOK = bOK && gmx_fio_do_real(ef->fio, tmp2);
1018 fr->ener[i].esum = tmp2;
1021 if (file_version == 1)
1023 /* Old, unused real */
1025 bOK = bOK && gmx_fio_do_real(ef->fio, rdum);
1030 /* Here we can not check for file_version==1, since one could have
1031 * continued an old format simulation with a new one with mdrun -append.
1033 if (bRead && ef->eo.bOldFileOpen)
1035 /* Convert old full simulation sums to sums between energy frames */
1036 convert_full_sums(&(ef->eo), fr);
1038 /* read the blocks */
1039 for (b = 0; b < fr->nblock; b++)
1041 /* now read the subblocks. */
1042 int nsub = fr->block[b].nsub; /* shortcut */
1045 for (i = 0; i < nsub; i++)
1047 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
1051 enxsubblock_alloc(sub);
1054 /* read/write data */
1058 case xdr_datatype_float:
1059 bOK1 = gmx_fio_ndo_float(ef->fio, sub->fval, sub->nr);
1061 case xdr_datatype_double:
1062 bOK1 = gmx_fio_ndo_double(ef->fio, sub->dval, sub->nr);
1064 case xdr_datatype_int:
1065 bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr);
1067 case xdr_datatype_int64:
1068 bOK1 = gmx_fio_ndo_int64(ef->fio, sub->lval, sub->nr);
1070 case xdr_datatype_char:
1071 bOK1 = gmx_fio_ndo_uchar(ef->fio, sub->cval, sub->nr);
1073 case xdr_datatype_string:
1074 bOK1 = gmx_fio_ndo_string(ef->fio, sub->sval, sub->nr);
1077 gmx_incons("Reading unknown block data type: this file is corrupted or from the future");
1085 if (gmx_fio_flush(ef->fio) != 0)
1087 gmx_file("Cannot write energy file; maybe you are out of disk space?");
1095 fprintf(stderr, "\nLast energy frame read %d",
1097 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
1098 ef->framenr, fr->t);
1102 gmx_fatal(FARGS, "could not write energies");
1110 static real find_energy(const char *name, int nre, gmx_enxnm_t *enm,
1115 for (i = 0; i < nre; i++)
1117 if (strcmp(enm[i].name, name) == 0)
1119 return fr->ener[i].e;
1123 gmx_fatal(FARGS, "Could not find energy term named '%s'", name);
1129 void get_enx_state(const char *fn, real t, gmx_groups_t *groups, t_inputrec *ir,
1132 /* Should match the names in mdebin.c */
1133 static const char *boxvel_nm[] = {
1134 "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
1135 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
1138 static const char *pcouplmu_nm[] = {
1139 "Pcoupl-Mu-XX", "Pcoupl-Mu-YY", "Pcoupl-Mu-ZZ",
1140 "Pcoupl-Mu-YX", "Pcoupl-Mu-ZX", "Pcoupl-Mu-ZY"
1142 static const char *baro_nm[] = {
1147 int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
1148 int ind1[] = { XX, YY, ZZ, XX, XX, YY };
1149 int nre, nfr, i, j, ni, npcoupl;
1152 gmx_enxnm_t *enm = NULL;
1156 in = open_enx(fn, "r");
1157 do_enxnms(in, &nre, &enm);
1160 while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
1165 fprintf(stderr, "\n");
1167 if (nfr == 0 || fr->t != t)
1169 gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
1172 npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
1173 if (ir->epc == epcPARRINELLORAHMAN)
1175 clear_mat(state->boxv);
1176 for (i = 0; i < npcoupl; i++)
1178 state->boxv[ind0[i]][ind1[i]] =
1179 find_energy(boxvel_nm[i], nre, enm, fr);
1181 fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
1184 if (ir->etc == etcNOSEHOOVER)
1190 for (i = 0; i < state->ngtc; i++)
1192 ni = groups->grps[egcTC].nm_ind[i];
1193 bufi = *(groups->grpname[ni]);
1194 for (j = 0; (j < state->nhchainlength); j++)
1196 if (IR_NVT_TROTTER(ir))
1198 sprintf(cns, "-%d", j);
1200 sprintf(buf, "Xi%s-%s", cns, bufi);
1201 state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
1202 sprintf(buf, "vXi%s-%s", cns, bufi);
1203 state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
1207 fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
1209 if (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir))
1211 for (i = 0; i < state->nnhpres; i++)
1213 bufi = baro_nm[0]; /* All barostat DOF's together for now */
1214 for (j = 0; (j < state->nhchainlength); j++)
1216 sprintf(buf, "Xi-%d-%s", j, bufi);
1217 state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
1218 sprintf(buf, "vXi-%d-%s", j, bufi);
1219 state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
1222 fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
1226 free_enxnms(nre, enm);