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44 #include "gromacs/utility/futil.h"
47 #include "gromacs/fileio/gmxfio.h"
48 #include "gromacs/fileio/xdrf.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/pbcutil/pbc.h"
51 #include "gromacs/topology/topology.h"
52 #include "gromacs/utility/fatalerror.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 = 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 gmx_fio_checktype(ef->fio);
393 xdr = gmx_fio_getxdr(ef->fio);
395 if (!xdr_int(xdr, &magic))
399 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
406 /* Assume this is an old edr format */
409 ef->eo.bOldFileOpen = TRUE;
410 ef->eo.bReadFirstStep = FALSE;
411 srenew(ef->eo.ener_prev, *nre);
415 ef->eo.bOldFileOpen = FALSE;
419 gmx_fatal(FARGS, "Energy names magic number mismatch, this is not a GROMACS edr file");
421 file_version = enx_version;
422 xdr_int(xdr, &file_version);
423 if (file_version > enx_version)
425 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
429 if (file_version != enx_version)
431 fprintf(stderr, "Note: enx file_version %d, software version %d\n",
432 file_version, enx_version);
435 edr_strings(xdr, bRead, file_version, *nre, nms);
438 static gmx_bool do_eheader(ener_file_t ef, int *file_version, t_enxframe *fr,
439 int nre_test, gmx_bool *bWrongPrecision, gmx_bool *bOK)
441 int magic = -7777777;
442 real first_real_to_check;
443 int b, i, zero = 0, dum = 0;
444 gmx_bool bRead = gmx_fio_getread(ef->fio);
449 xdr_datatype dtreal = xdr_datatype_float;
451 xdr_datatype dtreal = xdr_datatype_double;
456 *bWrongPrecision = FALSE;
460 /* The original energy frame started with a real,
461 * so we have to use a real for compatibility.
462 * This is VERY DIRTY code, since do_eheader can be called
463 * with the wrong precision set and then we could read r > -1e10,
464 * while actually the intention was r < -1e10.
465 * When nre_test >= 0, do_eheader should therefore terminate
466 * before the number of i/o calls starts depending on what has been read
467 * (which is the case for for instance the block sizes for variable
468 * number of blocks, where this number is read before).
470 first_real_to_check = -2e10;
471 if (!gmx_fio_do_real(ef->fio, first_real_to_check))
475 if (first_real_to_check > -1e10)
477 /* Assume we are reading an old format */
479 fr->t = first_real_to_check;
480 if (!gmx_fio_do_int(ef->fio, dum))
488 if (!gmx_fio_do_int(ef->fio, magic))
492 if (magic != -7777777)
494 enx_warning("Energy header magic number mismatch, this is not a GROMACS edr file");
498 *file_version = enx_version;
499 if (!gmx_fio_do_int(ef->fio, *file_version))
503 if (*bOK && *file_version > enx_version)
505 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
507 if (!gmx_fio_do_double(ef->fio, fr->t))
511 if (!gmx_fio_do_int64(ef->fio, fr->step))
515 if (!bRead && fr->nsum == 1)
517 /* Do not store sums of length 1,
518 * since this does not add information.
520 if (!gmx_fio_do_int(ef->fio, zero))
527 if (!gmx_fio_do_int(ef->fio, fr->nsum))
532 if (*file_version >= 3)
534 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
541 fr->nsteps = max(1, fr->nsum);
543 if (*file_version >= 5)
545 if (!gmx_fio_do_double(ef->fio, fr->dt))
555 if (!gmx_fio_do_int(ef->fio, fr->nre))
559 if (*file_version < 4)
561 if (!gmx_fio_do_int(ef->fio, ndisre))
568 /* now reserved for possible future use */
569 if (!gmx_fio_do_int(ef->fio, dum))
575 if (!gmx_fio_do_int(ef->fio, fr->nblock))
586 if (*file_version >= 4)
588 enx_warning("Distance restraint blocks in old style in new style file");
596 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
597 if (bRead && nre_test >= 0 &&
598 ((fr->nre > 0 && fr->nre != nre_test) ||
599 fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
601 *bWrongPrecision = TRUE;
605 /* we now know what these should be, or we've already bailed out because
606 of wrong precision */
607 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0 ) )
609 enx_warning("edr file with negative step number or unreasonable time (and without version number).");
617 add_blocks_enxframe(fr, fr->nblock);
623 /* sub[0] is the instantaneous data, sub[1] is time averaged */
624 add_subblocks_enxblock(&(fr->block[0]), 2);
625 fr->block[0].id = enxDISRE;
626 fr->block[0].sub[0].nr = ndisre;
627 fr->block[0].sub[1].nr = ndisre;
628 fr->block[0].sub[0].type = dtreal;
629 fr->block[0].sub[1].type = dtreal;
633 /* read block header info */
634 for (b = startb; b < fr->nblock; b++)
636 if (*file_version < 4)
638 /* blocks in old version files always have 1 subblock that
639 consists of reals. */
644 add_subblocks_enxblock(&(fr->block[b]), 1);
648 if (fr->block[b].nsub != 1)
650 gmx_incons("Writing an old version .edr file with too many subblocks");
652 if (fr->block[b].sub[0].type != dtreal)
654 gmx_incons("Writing an old version .edr file the wrong subblock type");
657 nrint = fr->block[b].sub[0].nr;
659 if (!gmx_fio_do_int(ef->fio, nrint))
663 fr->block[b].id = b - startb;
664 fr->block[b].sub[0].nr = nrint;
665 fr->block[b].sub[0].type = dtreal;
670 /* in the new version files, the block header only contains
671 the ID and the number of subblocks */
672 int nsub = fr->block[b].nsub;
673 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
674 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
676 fr->block[b].nsub = nsub;
679 add_subblocks_enxblock(&(fr->block[b]), nsub);
682 /* read/write type & size for each subblock */
683 for (i = 0; i < nsub; i++)
685 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
686 int typenr = sub->type;
688 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
689 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
691 sub->type = (xdr_datatype)typenr;
695 if (!gmx_fio_do_int(ef->fio, fr->e_size))
700 /* now reserved for possible future use */
701 if (!gmx_fio_do_int(ef->fio, dum))
706 /* Do a dummy int to keep the format compatible with the old code */
707 if (!gmx_fio_do_int(ef->fio, dum))
712 if (*bOK && *file_version == 1 && nre_test < 0)
714 if (!ef->eo.bReadFirstStep)
716 ef->eo.bReadFirstStep = TRUE;
717 ef->eo.first_step = fr->step;
718 ef->eo.step_prev = fr->step;
719 ef->eo.nsum_prev = 0;
722 fr->nsum = fr->step - ef->eo.first_step + 1;
723 fr->nsteps = fr->step - ef->eo.step_prev;
730 void free_enxnms(int n, gmx_enxnm_t *nms)
734 for (i = 0; i < n; i++)
743 void close_enx(ener_file_t ef)
745 if (gmx_fio_close(ef->fio) != 0)
747 gmx_file("Cannot close energy file; it might be corrupt, or maybe you are out of disk space?");
751 static gmx_bool empty_file(const char *fn)
758 fp = gmx_fio_fopen(fn, "r");
759 ret = fread(&dum, sizeof(dum), 1, fp);
767 ener_file_t open_enx(const char *fn, const char *mode)
770 gmx_enxnm_t *nms = NULL;
771 int file_version = -1;
773 gmx_bool bWrongPrecision, bOK = TRUE;
774 struct ener_file *ef;
780 ef->fio = gmx_fio_open(fn, mode);
781 gmx_fio_checktype(ef->fio);
782 gmx_fio_setprecision(ef->fio, FALSE);
783 do_enxnms(ef, &nre, &nms);
785 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
788 gmx_file("Cannot read energy file header. Corrupt file?");
791 /* Now check whether this file is in single precision */
792 if (!bWrongPrecision &&
793 ((fr->e_size && (fr->nre == nre) &&
794 (nre*4*(long int)sizeof(float) == fr->e_size)) ) )
796 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
797 free_enxnms(nre, nms);
801 gmx_fio_rewind(ef->fio);
802 gmx_fio_checktype(ef->fio);
803 gmx_fio_setprecision(ef->fio, TRUE);
804 do_enxnms(ef, &nre, &nms);
805 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
808 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
811 if (((fr->e_size && (fr->nre == nre) &&
812 (nre*4*(long int)sizeof(double) == fr->e_size)) ))
814 fprintf(stderr, "Opened %s as double precision energy file\n",
821 gmx_fatal(FARGS, "File %s is empty", fn);
825 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?",
829 free_enxnms(nre, nms);
833 gmx_fio_rewind(ef->fio);
837 ef->fio = gmx_fio_open(fn, mode);
845 t_fileio *enx_file_pointer(const ener_file_t ef)
850 static void convert_full_sums(ener_old_t *ener_old, t_enxframe *fr)
854 double esum_all, eav_all;
860 for (i = 0; i < fr->nre; i++)
862 if (fr->ener[i].e != 0)
866 if (fr->ener[i].esum != 0)
871 if (ne > 0 && ns == 0)
873 /* We do not have all energy sums */
878 /* Convert old full simulation sums to sums between energy frames */
879 nstep_all = fr->step - ener_old->first_step + 1;
880 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
882 /* Set the new sum length: the frame step difference */
883 fr->nsum = fr->step - ener_old->step_prev;
884 for (i = 0; i < fr->nre; i++)
886 esum_all = fr->ener[i].esum;
887 eav_all = fr->ener[i].eav;
888 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
889 fr->ener[i].eav = eav_all - ener_old->ener_prev[i].eav
890 - dsqr(ener_old->ener_prev[i].esum/(nstep_all - fr->nsum)
891 - esum_all/nstep_all)*
892 (nstep_all - fr->nsum)*nstep_all/(double)fr->nsum;
893 ener_old->ener_prev[i].esum = esum_all;
894 ener_old->ener_prev[i].eav = eav_all;
896 ener_old->nsum_prev = nstep_all;
898 else if (fr->nsum > 0)
900 if (fr->nsum != nstep_all)
902 fprintf(stderr, "\nWARNING: something is wrong with the energy sums, will not use exact averages\n");
903 ener_old->nsum_prev = 0;
907 ener_old->nsum_prev = nstep_all;
909 /* Copy all sums to ener_prev */
910 for (i = 0; i < fr->nre; i++)
912 ener_old->ener_prev[i].esum = fr->ener[i].esum;
913 ener_old->ener_prev[i].eav = fr->ener[i].eav;
917 ener_old->step_prev = fr->step;
920 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr)
922 int file_version = -1;
924 gmx_bool bRead, bOK, bOK1, bSane;
925 real tmp1, tmp2, rdum;
929 bRead = gmx_fio_getread(ef->fio);
932 fr->e_size = fr->nre*sizeof(fr->ener[0].e)*4;
933 /*d_size = fr->ndisre*(sizeof(real)*2);*/
935 gmx_fio_checktype(ef->fio);
937 if (!do_eheader(ef, &file_version, fr, -1, NULL, &bOK))
941 fprintf(stderr, "\rLast energy frame read %d time %8.3f ",
942 ef->framenr-1, ef->frametime);
946 "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
952 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
958 if ((ef->framenr < 20 || ef->framenr % 10 == 0) &&
959 (ef->framenr < 200 || ef->framenr % 100 == 0) &&
960 (ef->framenr < 2000 || ef->framenr % 1000 == 0))
962 fprintf(stderr, "\rReading energy frame %6d time %8.3f ",
966 ef->frametime = fr->t;
968 /* Check sanity of this header */
970 for (b = 0; b < fr->nblock; b++)
972 bSane = bSane || (fr->block[b].nsub > 0);
974 if (!((fr->step >= 0) && bSane))
976 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
977 gmx_fio_getname(ef->fio));
978 fprintf(stderr, "Found: step=%"GMX_PRId64 ", nre=%d, nblock=%d, time=%g.\n"
979 "Trying to skip frame expect a crash though\n",
980 fr->step, fr->nre, fr->nblock, fr->t);
982 if (bRead && fr->nre > fr->e_alloc)
984 srenew(fr->ener, fr->nre);
985 for (i = fr->e_alloc; (i < fr->nre); i++)
989 fr->ener[i].esum = 0;
991 fr->e_alloc = fr->nre;
994 for (i = 0; i < fr->nre; i++)
996 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
998 /* Do not store sums of length 1,
999 * since this does not add information.
1001 if (file_version == 1 ||
1002 (bRead && fr->nsum > 0) || fr->nsum > 1)
1004 tmp1 = fr->ener[i].eav;
1005 bOK = bOK && gmx_fio_do_real(ef->fio, tmp1);
1008 fr->ener[i].eav = tmp1;
1011 /* This is to save only in single precision (unless compiled in DP) */
1012 tmp2 = fr->ener[i].esum;
1013 bOK = bOK && gmx_fio_do_real(ef->fio, tmp2);
1016 fr->ener[i].esum = tmp2;
1019 if (file_version == 1)
1021 /* Old, unused real */
1023 bOK = bOK && gmx_fio_do_real(ef->fio, rdum);
1028 /* Here we can not check for file_version==1, since one could have
1029 * continued an old format simulation with a new one with mdrun -append.
1031 if (bRead && ef->eo.bOldFileOpen)
1033 /* Convert old full simulation sums to sums between energy frames */
1034 convert_full_sums(&(ef->eo), fr);
1036 /* read the blocks */
1037 for (b = 0; b < fr->nblock; b++)
1039 /* now read the subblocks. */
1040 int nsub = fr->block[b].nsub; /* shortcut */
1043 for (i = 0; i < nsub; i++)
1045 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
1049 enxsubblock_alloc(sub);
1052 /* read/write data */
1056 case xdr_datatype_float:
1057 bOK1 = gmx_fio_ndo_float(ef->fio, sub->fval, sub->nr);
1059 case xdr_datatype_double:
1060 bOK1 = gmx_fio_ndo_double(ef->fio, sub->dval, sub->nr);
1062 case xdr_datatype_int:
1063 bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr);
1065 case xdr_datatype_int64:
1066 bOK1 = gmx_fio_ndo_int64(ef->fio, sub->lval, sub->nr);
1068 case xdr_datatype_char:
1069 bOK1 = gmx_fio_ndo_uchar(ef->fio, sub->cval, sub->nr);
1071 case xdr_datatype_string:
1072 bOK1 = gmx_fio_ndo_string(ef->fio, sub->sval, sub->nr);
1075 gmx_incons("Reading unknown block data type: this file is corrupted or from the future");
1083 if (gmx_fio_flush(ef->fio) != 0)
1085 gmx_file("Cannot write energy file; maybe you are out of disk space?");
1093 fprintf(stderr, "\nLast energy frame read %d",
1095 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
1096 ef->framenr, fr->t);
1100 gmx_fatal(FARGS, "could not write energies");
1108 static real find_energy(const char *name, int nre, gmx_enxnm_t *enm,
1113 for (i = 0; i < nre; i++)
1115 if (strcmp(enm[i].name, name) == 0)
1117 return fr->ener[i].e;
1121 gmx_fatal(FARGS, "Could not find energy term named '%s'", name);
1127 void get_enx_state(const char *fn, real t, gmx_groups_t *groups, t_inputrec *ir,
1130 /* Should match the names in mdebin.c */
1131 static const char *boxvel_nm[] = {
1132 "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
1133 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
1136 static const char *pcouplmu_nm[] = {
1137 "Pcoupl-Mu-XX", "Pcoupl-Mu-YY", "Pcoupl-Mu-ZZ",
1138 "Pcoupl-Mu-YX", "Pcoupl-Mu-ZX", "Pcoupl-Mu-ZY"
1140 static const char *baro_nm[] = {
1145 int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
1146 int ind1[] = { XX, YY, ZZ, XX, XX, YY };
1147 int nre, nfr, i, j, ni, npcoupl;
1150 gmx_enxnm_t *enm = NULL;
1154 in = open_enx(fn, "r");
1155 do_enxnms(in, &nre, &enm);
1158 while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
1163 fprintf(stderr, "\n");
1165 if (nfr == 0 || fr->t != t)
1167 gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
1170 npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
1171 if (ir->epc == epcPARRINELLORAHMAN)
1173 clear_mat(state->boxv);
1174 for (i = 0; i < npcoupl; i++)
1176 state->boxv[ind0[i]][ind1[i]] =
1177 find_energy(boxvel_nm[i], nre, enm, fr);
1179 fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
1182 if (ir->etc == etcNOSEHOOVER)
1188 for (i = 0; i < state->ngtc; i++)
1190 ni = groups->grps[egcTC].nm_ind[i];
1191 bufi = *(groups->grpname[ni]);
1192 for (j = 0; (j < state->nhchainlength); j++)
1194 if (IR_NVT_TROTTER(ir))
1196 sprintf(cns, "-%d", j);
1198 sprintf(buf, "Xi%s-%s", cns, bufi);
1199 state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
1200 sprintf(buf, "vXi%s-%s", cns, bufi);
1201 state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
1205 fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
1207 if (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir))
1209 for (i = 0; i < state->nnhpres; i++)
1211 bufi = baro_nm[0]; /* All barostat DOF's together for now */
1212 for (j = 0; (j < state->nhchainlength); j++)
1214 sprintf(buf, "Xi-%d-%s", j, bufi);
1215 state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
1216 sprintf(buf, "vXi-%d-%s", j, bufi);
1217 state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
1220 fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
1224 free_enxnms(nre, enm);