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44 #include "gromacs/fileio/gmxfio.h"
45 #include "gromacs/fileio/xdrf.h"
46 #include "gromacs/legacyheaders/macros.h"
47 #include "gromacs/math/vec.h"
48 #include "gromacs/pbcutil/pbc.h"
49 #include "gromacs/topology/topology.h"
50 #include "gromacs/utility/fatalerror.h"
51 #include "gromacs/utility/futil.h"
52 #include "gromacs/utility/smalloc.h"
54 /* The source code in this file should be thread-safe.
55 Please keep it that way. */
57 /* This number should be increased whenever the file format changes! */
58 static const int enx_version = 5;
60 const char *enx_block_id_name[] = {
61 "Averaged orientation restraints",
62 "Instantaneous orientation restraints",
63 "Orientation restraint order tensor(s)",
64 "Distance restraints",
71 /* Stuff for reading pre 4.1 energy files */
73 gmx_bool bOldFileOpen; /* Is this an open old file? */
74 gmx_bool bReadFirstStep; /* Did we read the first step? */
75 int first_step; /* First step in the energy file */
76 int step_prev; /* Previous step */
77 int nsum_prev; /* Previous step sum length */
78 t_energy *ener_prev; /* Previous energy sums */
89 static void enxsubblock_init(t_enxsubblock *sb)
93 sb->type = xdr_datatype_double;
95 sb->type = xdr_datatype_float;
111 static void enxsubblock_free(t_enxsubblock *sb)
147 for (i = 0; i < sb->sval_alloc; i++)
160 /* allocate the appropriate amount of memory for the given type and nr */
161 static void enxsubblock_alloc(t_enxsubblock *sb)
163 /* allocate the appropriate amount of memory */
166 case xdr_datatype_float:
167 if (sb->nr > sb->fval_alloc)
169 srenew(sb->fval, sb->nr);
170 sb->fval_alloc = sb->nr;
173 case xdr_datatype_double:
174 if (sb->nr > sb->dval_alloc)
176 srenew(sb->dval, sb->nr);
177 sb->dval_alloc = sb->nr;
180 case xdr_datatype_int:
181 if (sb->nr > sb->ival_alloc)
183 srenew(sb->ival, sb->nr);
184 sb->ival_alloc = sb->nr;
187 case xdr_datatype_int64:
188 if (sb->nr > sb->lval_alloc)
190 srenew(sb->lval, sb->nr);
191 sb->lval_alloc = sb->nr;
194 case xdr_datatype_char:
195 if (sb->nr > sb->cval_alloc)
197 srenew(sb->cval, sb->nr);
198 sb->cval_alloc = sb->nr;
201 case xdr_datatype_string:
202 if (sb->nr > sb->sval_alloc)
206 srenew(sb->sval, sb->nr);
207 for (i = sb->sval_alloc; i < sb->nr; i++)
211 sb->sval_alloc = sb->nr;
215 gmx_incons("Unknown block type: this file is corrupted or from the future");
219 static void enxblock_init(t_enxblock *eb)
227 static void enxblock_free(t_enxblock *eb)
229 if (eb->nsub_alloc > 0)
232 for (i = 0; i < eb->nsub_alloc; i++)
234 enxsubblock_free(&(eb->sub[i]));
242 void init_enxframe(t_enxframe *fr)
253 fr->nblock_alloc = 0;
258 void free_enxframe(t_enxframe *fr)
266 for (b = 0; b < fr->nblock_alloc; b++)
268 enxblock_free(&(fr->block[b]));
273 void add_blocks_enxframe(t_enxframe *fr, int n)
276 if (n > fr->nblock_alloc)
280 srenew(fr->block, n);
281 for (b = fr->nblock_alloc; b < fr->nblock; b++)
283 enxblock_init(&(fr->block[b]));
285 fr->nblock_alloc = n;
289 t_enxblock *find_block_id_enxframe(t_enxframe *ef, int id, t_enxblock *prev)
291 gmx_off_t starti = 0;
296 starti = (prev - ef->block) + 1;
298 for (i = starti; i < ef->nblock; i++)
300 if (ef->block[i].id == id)
302 return &(ef->block[i]);
308 void add_subblocks_enxblock(t_enxblock *eb, int n)
311 if (eb->nsub > eb->nsub_alloc)
316 for (b = eb->nsub_alloc; b < n; b++)
318 enxsubblock_init(&(eb->sub[b]));
324 static void enx_warning(const char *msg)
326 if (getenv("GMX_ENX_NO_FATAL") != NULL)
332 gmx_fatal(FARGS, "%s\n%s",
334 "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");
338 static void edr_strings(XDR *xdr, gmx_bool bRead, int file_version,
339 int n, gmx_enxnm_t **nms)
348 for (i = 0; i < n; i++)
364 if (!xdr_string(xdr, &(nm->name), STRLEN))
366 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
368 if (file_version >= 2)
370 if (!xdr_string(xdr, &(nm->unit), STRLEN))
372 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
377 nm->unit = gmx_strdup("kJ/mol");
382 void do_enxnms(ener_file_t ef, int *nre, gmx_enxnm_t **nms)
386 gmx_bool bRead = gmx_fio_getread(ef->fio);
390 gmx_fio_checktype(ef->fio);
392 xdr = gmx_fio_getxdr(ef->fio);
394 if (!xdr_int(xdr, &magic))
398 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
405 /* Assume this is an old edr format */
408 ef->eo.bOldFileOpen = TRUE;
409 ef->eo.bReadFirstStep = FALSE;
410 srenew(ef->eo.ener_prev, *nre);
414 ef->eo.bOldFileOpen = FALSE;
418 gmx_fatal(FARGS, "Energy names magic number mismatch, this is not a GROMACS edr file");
420 file_version = enx_version;
421 xdr_int(xdr, &file_version);
422 if (file_version > enx_version)
424 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
428 if (file_version != enx_version)
430 fprintf(stderr, "Note: enx file_version %d, software version %d\n",
431 file_version, enx_version);
434 edr_strings(xdr, bRead, file_version, *nre, nms);
437 static gmx_bool do_eheader(ener_file_t ef, int *file_version, t_enxframe *fr,
438 int nre_test, gmx_bool *bWrongPrecision, gmx_bool *bOK)
440 int magic = -7777777;
441 real first_real_to_check;
442 int b, i, zero = 0, dum = 0;
443 gmx_bool bRead = gmx_fio_getread(ef->fio);
448 xdr_datatype dtreal = xdr_datatype_float;
450 xdr_datatype dtreal = xdr_datatype_double;
455 *bWrongPrecision = FALSE;
459 /* The original energy frame started with a real,
460 * so we have to use a real for compatibility.
461 * This is VERY DIRTY code, since do_eheader can be called
462 * with the wrong precision set and then we could read r > -1e10,
463 * while actually the intention was r < -1e10.
464 * When nre_test >= 0, do_eheader should therefore terminate
465 * before the number of i/o calls starts depending on what has been read
466 * (which is the case for for instance the block sizes for variable
467 * number of blocks, where this number is read before).
469 first_real_to_check = -2e10;
470 if (!gmx_fio_do_real(ef->fio, first_real_to_check))
474 if (first_real_to_check > -1e10)
476 /* Assume we are reading an old format */
478 fr->t = first_real_to_check;
479 if (!gmx_fio_do_int(ef->fio, dum))
487 if (!gmx_fio_do_int(ef->fio, magic))
491 if (magic != -7777777)
493 enx_warning("Energy header magic number mismatch, this is not a GROMACS edr file");
497 *file_version = enx_version;
498 if (!gmx_fio_do_int(ef->fio, *file_version))
502 if (*bOK && *file_version > enx_version)
504 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
506 if (!gmx_fio_do_double(ef->fio, fr->t))
510 if (!gmx_fio_do_int64(ef->fio, fr->step))
514 if (!bRead && fr->nsum == 1)
516 /* Do not store sums of length 1,
517 * since this does not add information.
519 if (!gmx_fio_do_int(ef->fio, zero))
526 if (!gmx_fio_do_int(ef->fio, fr->nsum))
531 if (*file_version >= 3)
533 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
540 fr->nsteps = max(1, fr->nsum);
542 if (*file_version >= 5)
544 if (!gmx_fio_do_double(ef->fio, fr->dt))
554 if (!gmx_fio_do_int(ef->fio, fr->nre))
558 if (*file_version < 4)
560 if (!gmx_fio_do_int(ef->fio, ndisre))
567 /* now reserved for possible future use */
568 if (!gmx_fio_do_int(ef->fio, dum))
574 if (!gmx_fio_do_int(ef->fio, fr->nblock))
585 if (*file_version >= 4)
587 enx_warning("Distance restraint blocks in old style in new style file");
595 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
596 if (bRead && nre_test >= 0 &&
597 ((fr->nre > 0 && fr->nre != nre_test) ||
598 fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
600 *bWrongPrecision = TRUE;
604 /* we now know what these should be, or we've already bailed out because
605 of wrong precision */
606 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0 ) )
608 enx_warning("edr file with negative step number or unreasonable time (and without version number).");
616 add_blocks_enxframe(fr, fr->nblock);
622 /* sub[0] is the instantaneous data, sub[1] is time averaged */
623 add_subblocks_enxblock(&(fr->block[0]), 2);
624 fr->block[0].id = enxDISRE;
625 fr->block[0].sub[0].nr = ndisre;
626 fr->block[0].sub[1].nr = ndisre;
627 fr->block[0].sub[0].type = dtreal;
628 fr->block[0].sub[1].type = dtreal;
632 /* read block header info */
633 for (b = startb; b < fr->nblock; b++)
635 if (*file_version < 4)
637 /* blocks in old version files always have 1 subblock that
638 consists of reals. */
643 add_subblocks_enxblock(&(fr->block[b]), 1);
647 if (fr->block[b].nsub != 1)
649 gmx_incons("Writing an old version .edr file with too many subblocks");
651 if (fr->block[b].sub[0].type != dtreal)
653 gmx_incons("Writing an old version .edr file the wrong subblock type");
656 nrint = fr->block[b].sub[0].nr;
658 if (!gmx_fio_do_int(ef->fio, nrint))
662 fr->block[b].id = b - startb;
663 fr->block[b].sub[0].nr = nrint;
664 fr->block[b].sub[0].type = dtreal;
669 /* in the new version files, the block header only contains
670 the ID and the number of subblocks */
671 int nsub = fr->block[b].nsub;
672 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
673 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
675 fr->block[b].nsub = nsub;
678 add_subblocks_enxblock(&(fr->block[b]), nsub);
681 /* read/write type & size for each subblock */
682 for (i = 0; i < nsub; i++)
684 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
685 int typenr = sub->type;
687 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
688 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
690 sub->type = (xdr_datatype)typenr;
694 if (!gmx_fio_do_int(ef->fio, fr->e_size))
699 /* now reserved for possible future use */
700 if (!gmx_fio_do_int(ef->fio, dum))
705 /* Do a dummy int to keep the format compatible with the old code */
706 if (!gmx_fio_do_int(ef->fio, dum))
711 if (*bOK && *file_version == 1 && nre_test < 0)
713 if (!ef->eo.bReadFirstStep)
715 ef->eo.bReadFirstStep = TRUE;
716 ef->eo.first_step = fr->step;
717 ef->eo.step_prev = fr->step;
718 ef->eo.nsum_prev = 0;
721 fr->nsum = fr->step - ef->eo.first_step + 1;
722 fr->nsteps = fr->step - ef->eo.step_prev;
729 void free_enxnms(int n, gmx_enxnm_t *nms)
733 for (i = 0; i < n; i++)
742 void close_enx(ener_file_t ef)
744 if (gmx_fio_close(ef->fio) != 0)
746 gmx_file("Cannot close energy file; it might be corrupt, or maybe you are out of disk space?");
750 static gmx_bool empty_file(const char *fn)
757 fp = gmx_fio_fopen(fn, "r");
758 ret = fread(&dum, sizeof(dum), 1, fp);
766 ener_file_t open_enx(const char *fn, const char *mode)
769 gmx_enxnm_t *nms = NULL;
770 int file_version = -1;
772 gmx_bool bWrongPrecision, bOK = TRUE;
773 struct ener_file *ef;
779 ef->fio = gmx_fio_open(fn, mode);
780 gmx_fio_checktype(ef->fio);
781 gmx_fio_setprecision(ef->fio, FALSE);
782 do_enxnms(ef, &nre, &nms);
784 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
787 gmx_file("Cannot read energy file header. Corrupt file?");
790 /* Now check whether this file is in single precision */
791 if (!bWrongPrecision &&
792 ((fr->e_size && (fr->nre == nre) &&
793 (nre*4*(long int)sizeof(float) == fr->e_size)) ) )
795 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
796 free_enxnms(nre, nms);
800 gmx_fio_rewind(ef->fio);
801 gmx_fio_checktype(ef->fio);
802 gmx_fio_setprecision(ef->fio, TRUE);
803 do_enxnms(ef, &nre, &nms);
804 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
807 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
810 if (((fr->e_size && (fr->nre == nre) &&
811 (nre*4*(long int)sizeof(double) == fr->e_size)) ))
813 fprintf(stderr, "Opened %s as double precision energy file\n",
820 gmx_fatal(FARGS, "File %s is empty", fn);
824 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?",
828 free_enxnms(nre, nms);
832 gmx_fio_rewind(ef->fio);
836 ef->fio = gmx_fio_open(fn, mode);
844 t_fileio *enx_file_pointer(const ener_file_t ef)
849 static void convert_full_sums(ener_old_t *ener_old, t_enxframe *fr)
853 double esum_all, eav_all;
859 for (i = 0; i < fr->nre; i++)
861 if (fr->ener[i].e != 0)
865 if (fr->ener[i].esum != 0)
870 if (ne > 0 && ns == 0)
872 /* We do not have all energy sums */
877 /* Convert old full simulation sums to sums between energy frames */
878 nstep_all = fr->step - ener_old->first_step + 1;
879 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
881 /* Set the new sum length: the frame step difference */
882 fr->nsum = fr->step - ener_old->step_prev;
883 for (i = 0; i < fr->nre; i++)
885 esum_all = fr->ener[i].esum;
886 eav_all = fr->ener[i].eav;
887 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
888 fr->ener[i].eav = eav_all - ener_old->ener_prev[i].eav
889 - dsqr(ener_old->ener_prev[i].esum/(nstep_all - fr->nsum)
890 - esum_all/nstep_all)*
891 (nstep_all - fr->nsum)*nstep_all/(double)fr->nsum;
892 ener_old->ener_prev[i].esum = esum_all;
893 ener_old->ener_prev[i].eav = eav_all;
895 ener_old->nsum_prev = nstep_all;
897 else if (fr->nsum > 0)
899 if (fr->nsum != nstep_all)
901 fprintf(stderr, "\nWARNING: something is wrong with the energy sums, will not use exact averages\n");
902 ener_old->nsum_prev = 0;
906 ener_old->nsum_prev = nstep_all;
908 /* Copy all sums to ener_prev */
909 for (i = 0; i < fr->nre; i++)
911 ener_old->ener_prev[i].esum = fr->ener[i].esum;
912 ener_old->ener_prev[i].eav = fr->ener[i].eav;
916 ener_old->step_prev = fr->step;
919 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr)
921 int file_version = -1;
923 gmx_bool bRead, bOK, bOK1, bSane;
924 real tmp1, tmp2, rdum;
928 bRead = gmx_fio_getread(ef->fio);
931 fr->e_size = fr->nre*sizeof(fr->ener[0].e)*4;
932 /*d_size = fr->ndisre*(sizeof(real)*2);*/
934 gmx_fio_checktype(ef->fio);
936 if (!do_eheader(ef, &file_version, fr, -1, NULL, &bOK))
940 fprintf(stderr, "\rLast energy frame read %d time %8.3f ",
941 ef->framenr-1, ef->frametime);
945 "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
951 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
957 if ((ef->framenr < 20 || ef->framenr % 10 == 0) &&
958 (ef->framenr < 200 || ef->framenr % 100 == 0) &&
959 (ef->framenr < 2000 || ef->framenr % 1000 == 0))
961 fprintf(stderr, "\rReading energy frame %6d time %8.3f ",
965 ef->frametime = fr->t;
967 /* Check sanity of this header */
969 for (b = 0; b < fr->nblock; b++)
971 bSane = bSane || (fr->block[b].nsub > 0);
973 if (!((fr->step >= 0) && bSane))
975 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
976 gmx_fio_getname(ef->fio));
977 fprintf(stderr, "Found: step=%"GMX_PRId64 ", nre=%d, nblock=%d, time=%g.\n"
978 "Trying to skip frame expect a crash though\n",
979 fr->step, fr->nre, fr->nblock, fr->t);
981 if (bRead && fr->nre > fr->e_alloc)
983 srenew(fr->ener, fr->nre);
984 for (i = fr->e_alloc; (i < fr->nre); i++)
988 fr->ener[i].esum = 0;
990 fr->e_alloc = fr->nre;
993 for (i = 0; i < fr->nre; i++)
995 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
997 /* Do not store sums of length 1,
998 * since this does not add information.
1000 if (file_version == 1 ||
1001 (bRead && fr->nsum > 0) || fr->nsum > 1)
1003 tmp1 = fr->ener[i].eav;
1004 bOK = bOK && gmx_fio_do_real(ef->fio, tmp1);
1007 fr->ener[i].eav = tmp1;
1010 /* This is to save only in single precision (unless compiled in DP) */
1011 tmp2 = fr->ener[i].esum;
1012 bOK = bOK && gmx_fio_do_real(ef->fio, tmp2);
1015 fr->ener[i].esum = tmp2;
1018 if (file_version == 1)
1020 /* Old, unused real */
1022 bOK = bOK && gmx_fio_do_real(ef->fio, rdum);
1027 /* Here we can not check for file_version==1, since one could have
1028 * continued an old format simulation with a new one with mdrun -append.
1030 if (bRead && ef->eo.bOldFileOpen)
1032 /* Convert old full simulation sums to sums between energy frames */
1033 convert_full_sums(&(ef->eo), fr);
1035 /* read the blocks */
1036 for (b = 0; b < fr->nblock; b++)
1038 /* now read the subblocks. */
1039 int nsub = fr->block[b].nsub; /* shortcut */
1042 for (i = 0; i < nsub; i++)
1044 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
1048 enxsubblock_alloc(sub);
1051 /* read/write data */
1055 case xdr_datatype_float:
1056 bOK1 = gmx_fio_ndo_float(ef->fio, sub->fval, sub->nr);
1058 case xdr_datatype_double:
1059 bOK1 = gmx_fio_ndo_double(ef->fio, sub->dval, sub->nr);
1061 case xdr_datatype_int:
1062 bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr);
1064 case xdr_datatype_int64:
1065 bOK1 = gmx_fio_ndo_int64(ef->fio, sub->lval, sub->nr);
1067 case xdr_datatype_char:
1068 bOK1 = gmx_fio_ndo_uchar(ef->fio, sub->cval, sub->nr);
1070 case xdr_datatype_string:
1071 bOK1 = gmx_fio_ndo_string(ef->fio, sub->sval, sub->nr);
1074 gmx_incons("Reading unknown block data type: this file is corrupted or from the future");
1082 if (gmx_fio_flush(ef->fio) != 0)
1084 gmx_file("Cannot write energy file; maybe you are out of disk space?");
1092 fprintf(stderr, "\nLast energy frame read %d",
1094 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
1095 ef->framenr, fr->t);
1099 gmx_fatal(FARGS, "could not write energies");
1107 static real find_energy(const char *name, int nre, gmx_enxnm_t *enm,
1112 for (i = 0; i < nre; i++)
1114 if (strcmp(enm[i].name, name) == 0)
1116 return fr->ener[i].e;
1120 gmx_fatal(FARGS, "Could not find energy term named '%s'", name);
1126 void get_enx_state(const char *fn, real t, gmx_groups_t *groups, t_inputrec *ir,
1129 /* Should match the names in mdebin.c */
1130 static const char *boxvel_nm[] = {
1131 "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
1132 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
1135 static const char *pcouplmu_nm[] = {
1136 "Pcoupl-Mu-XX", "Pcoupl-Mu-YY", "Pcoupl-Mu-ZZ",
1137 "Pcoupl-Mu-YX", "Pcoupl-Mu-ZX", "Pcoupl-Mu-ZY"
1139 static const char *baro_nm[] = {
1144 int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
1145 int ind1[] = { XX, YY, ZZ, XX, XX, YY };
1146 int nre, nfr, i, j, ni, npcoupl;
1149 gmx_enxnm_t *enm = NULL;
1153 in = open_enx(fn, "r");
1154 do_enxnms(in, &nre, &enm);
1157 while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
1162 fprintf(stderr, "\n");
1164 if (nfr == 0 || fr->t != t)
1166 gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
1169 npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
1170 if (ir->epc == epcPARRINELLORAHMAN)
1172 clear_mat(state->boxv);
1173 for (i = 0; i < npcoupl; i++)
1175 state->boxv[ind0[i]][ind1[i]] =
1176 find_energy(boxvel_nm[i], nre, enm, fr);
1178 fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
1181 if (ir->etc == etcNOSEHOOVER)
1187 for (i = 0; i < state->ngtc; i++)
1189 ni = groups->grps[egcTC].nm_ind[i];
1190 bufi = *(groups->grpname[ni]);
1191 for (j = 0; (j < state->nhchainlength); j++)
1193 if (IR_NVT_TROTTER(ir))
1195 sprintf(cns, "-%d", j);
1197 sprintf(buf, "Xi%s-%s", cns, bufi);
1198 state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
1199 sprintf(buf, "vXi%s-%s", cns, bufi);
1200 state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
1204 fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
1206 if (IR_NPT_TROTTER(ir) || IR_NPH_TROTTER(ir))
1208 for (i = 0; i < state->nnhpres; i++)
1210 bufi = baro_nm[0]; /* All barostat DOF's together for now */
1211 for (j = 0; (j < state->nhchainlength); j++)
1213 sprintf(buf, "Xi-%d-%s", j, bufi);
1214 state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
1215 sprintf(buf, "vXi-%d-%s", j, bufi);
1216 state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
1219 fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
1223 free_enxnms(nre, enm);