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46 #include "gromacs/fileio/gmxfio.h"
47 #include "gromacs/fileio/gmxfio-xdr.h"
48 #include "gromacs/fileio/xdrf.h"
49 #include "gromacs/math/functions.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/mdtypes/inputrec.h"
52 #include "gromacs/mdtypes/md_enums.h"
53 #include "gromacs/pbcutil/pbc.h"
54 #include "gromacs/topology/topology.h"
55 #include "gromacs/utility/compare.h"
56 #include "gromacs/utility/fatalerror.h"
57 #include "gromacs/utility/futil.h"
58 #include "gromacs/utility/gmxassert.h"
59 #include "gromacs/utility/smalloc.h"
61 /* The source code in this file should be thread-safe.
62 Please keep it that way. */
64 /* This number should be increased whenever the file format changes! */
65 static const int enx_version = 5;
67 const char *enx_block_id_name[] = {
68 "Averaged orientation restraints",
69 "Instantaneous orientation restraints",
70 "Orientation restraint order tensor(s)",
71 "Distance restraints",
78 /* Stuff for reading pre 4.1 energy files */
80 gmx_bool bOldFileOpen; /* Is this an open old file? */
81 gmx_bool bReadFirstStep; /* Did we read the first step? */
82 int first_step; /* First step in the energy file */
83 int step_prev; /* Previous step */
84 int nsum_prev; /* Previous step sum length */
85 t_energy *ener_prev; /* Previous energy sums */
96 static void enxsubblock_init(t_enxsubblock *sb)
100 sb->type = xdr_datatype_double;
102 sb->type = xdr_datatype_float;
118 static void enxsubblock_free(t_enxsubblock *sb)
154 for (i = 0; i < sb->sval_alloc; i++)
167 /* allocate the appropriate amount of memory for the given type and nr */
168 static void enxsubblock_alloc(t_enxsubblock *sb)
170 /* allocate the appropriate amount of memory */
173 case xdr_datatype_float:
174 if (sb->nr > sb->fval_alloc)
176 srenew(sb->fval, sb->nr);
177 sb->fval_alloc = sb->nr;
180 case xdr_datatype_double:
181 if (sb->nr > sb->dval_alloc)
183 srenew(sb->dval, sb->nr);
184 sb->dval_alloc = sb->nr;
187 case xdr_datatype_int:
188 if (sb->nr > sb->ival_alloc)
190 srenew(sb->ival, sb->nr);
191 sb->ival_alloc = sb->nr;
194 case xdr_datatype_int64:
195 if (sb->nr > sb->lval_alloc)
197 srenew(sb->lval, sb->nr);
198 sb->lval_alloc = sb->nr;
201 case xdr_datatype_char:
202 if (sb->nr > sb->cval_alloc)
204 srenew(sb->cval, sb->nr);
205 sb->cval_alloc = sb->nr;
208 case xdr_datatype_string:
209 if (sb->nr > sb->sval_alloc)
213 srenew(sb->sval, sb->nr);
214 for (i = sb->sval_alloc; i < sb->nr; i++)
216 sb->sval[i] = nullptr;
218 sb->sval_alloc = sb->nr;
222 gmx_incons("Unknown block type: this file is corrupted or from the future");
226 static void enxblock_init(t_enxblock *eb)
234 static void enxblock_free(t_enxblock *eb)
236 if (eb->nsub_alloc > 0)
239 for (i = 0; i < eb->nsub_alloc; i++)
241 enxsubblock_free(&(eb->sub[i]));
249 void init_enxframe(t_enxframe *fr)
258 fr->nblock_alloc = 0;
263 void free_enxframe(t_enxframe *fr)
271 for (b = 0; b < fr->nblock_alloc; b++)
273 enxblock_free(&(fr->block[b]));
278 void add_blocks_enxframe(t_enxframe *fr, int n)
281 if (n > fr->nblock_alloc)
285 srenew(fr->block, n);
286 for (b = fr->nblock_alloc; b < fr->nblock; b++)
288 enxblock_init(&(fr->block[b]));
290 fr->nblock_alloc = n;
294 t_enxblock *find_block_id_enxframe(t_enxframe *ef, int id, t_enxblock *prev)
296 gmx_off_t starti = 0;
301 starti = (prev - ef->block) + 1;
303 for (i = starti; i < ef->nblock; i++)
305 if (ef->block[i].id == id)
307 return &(ef->block[i]);
313 void add_subblocks_enxblock(t_enxblock *eb, int n)
316 if (eb->nsub > eb->nsub_alloc)
321 for (b = eb->nsub_alloc; b < n; b++)
323 enxsubblock_init(&(eb->sub[b]));
329 static void enx_warning(const char *msg)
331 if (getenv("GMX_ENX_NO_FATAL") != nullptr)
337 gmx_fatal(FARGS, "%s\n%s",
339 "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");
343 static void edr_strings(XDR *xdr, gmx_bool bRead, int file_version,
344 int n, gmx_enxnm_t **nms)
353 for (i = 0; i < n; i++)
369 if (!xdr_string(xdr, &(nm->name), STRLEN))
371 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
373 if (file_version >= 2)
375 if (!xdr_string(xdr, &(nm->unit), STRLEN))
377 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
382 nm->unit = gmx_strdup("kJ/mol");
387 void do_enxnms(ener_file_t ef, int *nre, gmx_enxnm_t **nms)
391 gmx_bool bRead = gmx_fio_getread(ef->fio);
394 xdr = gmx_fio_getxdr(ef->fio);
396 if (!xdr_int(xdr, &magic))
400 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
407 /* Assume this is an old edr format */
410 ef->eo.bOldFileOpen = TRUE;
411 ef->eo.bReadFirstStep = FALSE;
412 srenew(ef->eo.ener_prev, *nre);
416 ef->eo.bOldFileOpen = FALSE;
420 gmx_fatal(FARGS, "Energy names magic number mismatch, this is not a GROMACS edr file");
422 file_version = enx_version;
423 xdr_int(xdr, &file_version);
424 if (file_version > enx_version)
426 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
430 if (file_version != enx_version)
432 fprintf(stderr, "Note: enx file_version %d, software version %d\n",
433 file_version, enx_version);
436 edr_strings(xdr, bRead, file_version, *nre, nms);
439 static gmx_bool do_eheader(ener_file_t ef, int *file_version, t_enxframe *fr,
440 int nre_test, gmx_bool *bWrongPrecision, gmx_bool *bOK)
442 int magic = -7777777;
443 real first_real_to_check;
444 int b, zero = 0, dum = 0;
445 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 // cppcheck-suppress redundantPointerOp
500 if (!gmx_fio_do_int(ef->fio, *file_version))
504 if (*bOK && *file_version > enx_version)
506 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
508 if (!gmx_fio_do_double(ef->fio, fr->t))
512 if (!gmx_fio_do_int64(ef->fio, fr->step))
516 if (!bRead && fr->nsum == 1)
518 /* Do not store sums of length 1,
519 * since this does not add information.
521 if (!gmx_fio_do_int(ef->fio, zero))
528 if (!gmx_fio_do_int(ef->fio, fr->nsum))
533 if (*file_version >= 3)
535 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
542 fr->nsteps = std::max(1, fr->nsum);
544 if (*file_version >= 5)
546 if (!gmx_fio_do_double(ef->fio, fr->dt))
556 if (!gmx_fio_do_int(ef->fio, fr->nre))
560 if (*file_version < 4)
562 if (!gmx_fio_do_int(ef->fio, ndisre))
569 /* now reserved for possible future use */
570 if (!gmx_fio_do_int(ef->fio, dum))
576 if (!gmx_fio_do_int(ef->fio, fr->nblock))
587 if (*file_version >= 4)
589 enx_warning("Distance restraint blocks in old style in new style file");
597 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
598 if (bRead && nre_test >= 0 &&
599 ((fr->nre > 0 && fr->nre != nre_test) ||
600 fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
604 *bWrongPrecision = TRUE;
609 /* we now know what these should be, or we've already bailed out because
610 of wrong precision */
611 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0 ) )
613 enx_warning("edr file with negative step number or unreasonable time (and without version number).");
621 add_blocks_enxframe(fr, fr->nblock);
627 /* sub[0] is the instantaneous data, sub[1] is time averaged */
628 add_subblocks_enxblock(&(fr->block[0]), 2);
629 fr->block[0].id = enxDISRE;
630 fr->block[0].sub[0].nr = ndisre;
631 fr->block[0].sub[1].nr = ndisre;
632 fr->block[0].sub[0].type = dtreal;
633 fr->block[0].sub[1].type = dtreal;
637 /* read block header info */
638 for (b = startb; b < fr->nblock; b++)
640 if (*file_version < 4)
642 /* blocks in old version files always have 1 subblock that
643 consists of reals. */
648 add_subblocks_enxblock(&(fr->block[b]), 1);
652 if (fr->block[b].nsub != 1)
654 gmx_incons("Writing an old version .edr file with too many subblocks");
656 if (fr->block[b].sub[0].type != dtreal)
658 gmx_incons("Writing an old version .edr file the wrong subblock type");
661 nrint = fr->block[b].sub[0].nr;
663 if (!gmx_fio_do_int(ef->fio, nrint))
667 fr->block[b].id = b - startb;
668 fr->block[b].sub[0].nr = nrint;
669 fr->block[b].sub[0].type = dtreal;
674 /* in the new version files, the block header only contains
675 the ID and the number of subblocks */
676 int nsub = fr->block[b].nsub;
677 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
678 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
680 fr->block[b].nsub = nsub;
683 add_subblocks_enxblock(&(fr->block[b]), nsub);
686 /* read/write type & size for each subblock */
687 for (i = 0; i < nsub; i++)
689 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
690 int typenr = sub->type;
692 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
693 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
695 sub->type = (xdr_datatype)typenr;
699 if (!gmx_fio_do_int(ef->fio, fr->e_size))
704 /* now reserved for possible future use */
705 if (!gmx_fio_do_int(ef->fio, dum))
710 /* Do a dummy int to keep the format compatible with the old code */
711 if (!gmx_fio_do_int(ef->fio, dum))
716 if (*bOK && *file_version == 1 && nre_test < 0)
718 if (!ef->eo.bReadFirstStep)
720 ef->eo.bReadFirstStep = TRUE;
721 ef->eo.first_step = fr->step;
722 ef->eo.step_prev = fr->step;
723 ef->eo.nsum_prev = 0;
726 fr->nsum = fr->step - ef->eo.first_step + 1;
727 fr->nsteps = fr->step - ef->eo.step_prev;
734 void free_enxnms(int n, gmx_enxnm_t *nms)
738 for (i = 0; i < n; i++)
747 void close_enx(ener_file_t ef)
754 if (gmx_fio_close(ef->fio) != 0)
756 gmx_file("Cannot close energy file; it might be corrupt, or maybe you are out of disk space?");
760 void done_ener_file(ener_file_t ef)
762 // Free the contents, then the pointer itself
767 /*!\brief Return TRUE if a file exists but is empty, otherwise FALSE.
769 * If the file exists but has length larger than zero, if it does not exist, or
770 * if there is a file system error, FALSE will be returned instead.
772 * \param fn File name to test
774 * \return TRUE if file could be open but is empty, otherwise FALSE.
777 empty_file(const char *fn)
784 fp = gmx_fio_fopen(fn, "r");
785 ret = fread(&dum, sizeof(dum), 1, fp);
789 // bEmpty==TRUE but ret!=0 would likely be some strange I/O error, but at
790 // least it's not a normal empty file, so we return FALSE in that case.
791 return (bEmpty && ret == 0);
795 ener_file_t open_enx(const char *fn, const char *mode)
798 gmx_enxnm_t *nms = nullptr;
799 int file_version = -1;
801 gmx_bool bWrongPrecision, bOK = TRUE;
802 struct ener_file *ef;
808 ef->fio = gmx_fio_open(fn, mode);
809 gmx_fio_setprecision(ef->fio, FALSE);
810 do_enxnms(ef, &nre, &nms);
812 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
815 gmx_file("Cannot read energy file header. Corrupt file?");
818 /* Now check whether this file is in single precision */
819 if (!bWrongPrecision &&
820 ((fr->e_size && (fr->nre == nre) &&
821 (nre*4*(long int)sizeof(float) == fr->e_size)) ) )
823 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
824 free_enxnms(nre, nms);
828 gmx_fio_rewind(ef->fio);
829 gmx_fio_setprecision(ef->fio, TRUE);
830 do_enxnms(ef, &nre, &nms);
831 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
834 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
837 if (((fr->e_size && (fr->nre == nre) &&
838 (nre*4*(long int)sizeof(double) == fr->e_size)) ))
840 fprintf(stderr, "Opened %s as double precision energy file\n",
847 gmx_fatal(FARGS, "File %s is empty", fn);
851 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?",
855 free_enxnms(nre, nms);
859 gmx_fio_rewind(ef->fio);
863 ef->fio = gmx_fio_open(fn, mode);
871 t_fileio *enx_file_pointer(const ener_file_t ef)
876 static void convert_full_sums(ener_old_t *ener_old, t_enxframe *fr)
880 double esum_all, eav_all;
886 for (i = 0; i < fr->nre; i++)
888 if (fr->ener[i].e != 0)
892 if (fr->ener[i].esum != 0)
897 if (ne > 0 && ns == 0)
899 /* We do not have all energy sums */
904 /* Convert old full simulation sums to sums between energy frames */
905 nstep_all = fr->step - ener_old->first_step + 1;
906 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
908 /* Set the new sum length: the frame step difference */
909 fr->nsum = fr->step - ener_old->step_prev;
910 for (i = 0; i < fr->nre; i++)
912 esum_all = fr->ener[i].esum;
913 eav_all = fr->ener[i].eav;
914 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
915 fr->ener[i].eav = eav_all - ener_old->ener_prev[i].eav
916 - gmx::square(ener_old->ener_prev[i].esum/(nstep_all - fr->nsum)
917 - esum_all/nstep_all)*
918 (nstep_all - fr->nsum)*nstep_all/(double)fr->nsum;
919 ener_old->ener_prev[i].esum = esum_all;
920 ener_old->ener_prev[i].eav = eav_all;
922 ener_old->nsum_prev = nstep_all;
924 else if (fr->nsum > 0)
926 if (fr->nsum != nstep_all)
928 fprintf(stderr, "\nWARNING: something is wrong with the energy sums, will not use exact averages\n");
929 ener_old->nsum_prev = 0;
933 ener_old->nsum_prev = nstep_all;
935 /* Copy all sums to ener_prev */
936 for (i = 0; i < fr->nre; i++)
938 ener_old->ener_prev[i].esum = fr->ener[i].esum;
939 ener_old->ener_prev[i].eav = fr->ener[i].eav;
943 ener_old->step_prev = fr->step;
946 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr)
948 int file_version = -1;
950 gmx_bool bRead, bOK, bOK1, bSane;
951 real tmp1, tmp2, rdum;
955 bRead = gmx_fio_getread(ef->fio);
958 fr->e_size = fr->nre*sizeof(fr->ener[0].e)*4;
959 /*d_size = fr->ndisre*(sizeof(real)*2);*/
962 if (!do_eheader(ef, &file_version, fr, -1, nullptr, &bOK))
966 fprintf(stderr, "\rLast energy frame read %d time %8.3f ",
967 ef->framenr-1, ef->frametime);
973 "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
979 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
985 if ((ef->framenr < 20 || ef->framenr % 10 == 0) &&
986 (ef->framenr < 200 || ef->framenr % 100 == 0) &&
987 (ef->framenr < 2000 || ef->framenr % 1000 == 0))
989 fprintf(stderr, "\rReading energy frame %6d time %8.3f ",
993 ef->frametime = fr->t;
995 /* Check sanity of this header */
997 for (b = 0; b < fr->nblock; b++)
999 bSane = bSane || (fr->block[b].nsub > 0);
1001 if (!((fr->step >= 0) && bSane) && bRead)
1003 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
1004 gmx_fio_getname(ef->fio));
1005 fprintf(stderr, "Found: step=%" GMX_PRId64 ", nre=%d, nblock=%d, time=%g.\n",
1006 fr->step, fr->nre, fr->nblock, fr->t);
1008 if (bRead && fr->nre > fr->e_alloc)
1010 srenew(fr->ener, fr->nre);
1011 for (i = fr->e_alloc; (i < fr->nre); i++)
1014 fr->ener[i].eav = 0;
1015 fr->ener[i].esum = 0;
1017 fr->e_alloc = fr->nre;
1020 for (i = 0; i < fr->nre; i++)
1022 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
1024 /* Do not store sums of length 1,
1025 * since this does not add information.
1027 if (file_version == 1 ||
1028 (bRead && fr->nsum > 0) || fr->nsum > 1)
1030 tmp1 = fr->ener[i].eav;
1031 bOK = bOK && gmx_fio_do_real(ef->fio, tmp1);
1034 fr->ener[i].eav = tmp1;
1037 /* This is to save only in single precision (unless compiled in DP) */
1038 tmp2 = fr->ener[i].esum;
1039 bOK = bOK && gmx_fio_do_real(ef->fio, tmp2);
1042 fr->ener[i].esum = tmp2;
1045 if (file_version == 1)
1047 /* Old, unused real */
1049 bOK = bOK && gmx_fio_do_real(ef->fio, rdum);
1054 /* Here we can not check for file_version==1, since one could have
1055 * continued an old format simulation with a new one with mdrun -append.
1057 if (bRead && ef->eo.bOldFileOpen)
1059 /* Convert old full simulation sums to sums between energy frames */
1060 convert_full_sums(&(ef->eo), fr);
1062 /* read the blocks */
1063 for (b = 0; b < fr->nblock; b++)
1065 /* now read the subblocks. */
1066 int nsub = fr->block[b].nsub; /* shortcut */
1069 for (i = 0; i < nsub; i++)
1071 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
1075 enxsubblock_alloc(sub);
1078 /* read/write data */
1081 case xdr_datatype_float:
1082 bOK1 = gmx_fio_ndo_float(ef->fio, sub->fval, sub->nr);
1084 case xdr_datatype_double:
1085 bOK1 = gmx_fio_ndo_double(ef->fio, sub->dval, sub->nr);
1087 case xdr_datatype_int:
1088 bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr);
1090 case xdr_datatype_int64:
1091 bOK1 = gmx_fio_ndo_int64(ef->fio, sub->lval, sub->nr);
1093 case xdr_datatype_char:
1094 bOK1 = gmx_fio_ndo_uchar(ef->fio, sub->cval, sub->nr);
1096 case xdr_datatype_string:
1097 bOK1 = gmx_fio_ndo_string(ef->fio, sub->sval, sub->nr);
1100 gmx_incons("Reading unknown block data type: this file is corrupted or from the future");
1108 if (gmx_fio_flush(ef->fio) != 0)
1110 gmx_file("Cannot write energy file; maybe you are out of disk space?");
1118 fprintf(stderr, "\nLast energy frame read %d",
1120 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
1121 ef->framenr, fr->t);
1125 gmx_fatal(FARGS, "could not write energies");
1133 static real find_energy(const char *name, int nre, gmx_enxnm_t *enm,
1138 for (i = 0; i < nre; i++)
1140 if (std::strcmp(enm[i].name, name) == 0)
1142 return fr->ener[i].e;
1146 gmx_fatal(FARGS, "Could not find energy term named '%s'", name);
1152 void get_enx_state(const char *fn, real t, const gmx_groups_t *groups, t_inputrec *ir,
1155 /* Should match the names in mdebin.c */
1156 static const char *boxvel_nm[] = {
1157 "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
1158 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY"
1161 static const char *baro_nm[] = {
1166 int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
1167 int ind1[] = { XX, YY, ZZ, XX, XX, YY };
1168 int nre, nfr, i, j, ni, npcoupl;
1171 gmx_enxnm_t *enm = nullptr;
1175 in = open_enx(fn, "r");
1176 do_enxnms(in, &nre, &enm);
1179 while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
1184 fprintf(stderr, "\n");
1186 if (nfr == 0 || fr->t != t)
1188 gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
1191 npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
1192 if (ir->epc == epcPARRINELLORAHMAN)
1194 clear_mat(state->boxv);
1195 for (i = 0; i < npcoupl; i++)
1197 state->boxv[ind0[i]][ind1[i]] =
1198 find_energy(boxvel_nm[i], nre, enm, fr);
1200 fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
1203 if (ir->etc == etcNOSEHOOVER)
1209 for (i = 0; i < state->ngtc; i++)
1211 ni = groups->grps[egcTC].nm_ind[i];
1212 bufi = *(groups->grpname[ni]);
1213 for (j = 0; (j < state->nhchainlength); j++)
1215 if (inputrecNvtTrotter(ir))
1217 sprintf(cns, "-%d", j);
1219 sprintf(buf, "Xi%s-%s", cns, bufi);
1220 state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
1221 sprintf(buf, "vXi%s-%s", cns, bufi);
1222 state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
1226 fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
1228 if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))
1230 for (i = 0; i < state->nnhpres; i++)
1232 bufi = baro_nm[0]; /* All barostat DOF's together for now */
1233 for (j = 0; (j < state->nhchainlength); j++)
1235 sprintf(buf, "Xi-%d-%s", j, bufi);
1236 state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
1237 sprintf(buf, "vXi-%d-%s", j, bufi);
1238 state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
1241 fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
1245 free_enxnms(nre, enm);
1250 static real ener_tensor_diag(int n, int *ind1, int *ind2,
1253 t_energy e1[], t_energy e2[])
1262 d2 = tensi[i] - d1*DIM;
1264 /* Find the diagonal elements d1 and d2 */
1265 len = std::strlen(enm1[ind1[i]].name);
1269 for (j = 0; j < n; j++)
1271 if (tensi[j] >= 0 &&
1272 std::strlen(enm1[ind1[j]].name) == len &&
1273 std::strncmp(enm1[ind1[i]].name, enm1[ind1[j]].name, len-2) == 0 &&
1274 (tensi[j] == d1*DIM+d1 || tensi[j] == d2*DIM+d2))
1276 prod1 *= fabs(e1[ind1[j]].e);
1277 prod2 *= fabs(e2[ind2[j]].e);
1284 return 0.5*(std::sqrt(prod1) + std::sqrt(prod2));
1292 static gmx_bool enernm_equal(const char *nm1, const char *nm2)
1296 len1 = std::strlen(nm1);
1297 len2 = std::strlen(nm2);
1299 /* Remove " (bar)" at the end of a name */
1300 if (len1 > 6 && std::strcmp(nm1+len1-6, " (bar)") == 0)
1304 if (len2 > 6 && std::strcmp(nm2+len2-6, " (bar)") == 0)
1309 return (len1 == len2 && gmx_strncasecmp(nm1, nm2, len1) == 0);
1312 static void cmp_energies(FILE *fp, int step1, int step2,
1313 t_energy e1[], t_energy e2[],
1315 real ftol, real abstol,
1316 int nre, int *ind1, int *ind2, int maxener)
1319 int *tensi, len, d1, d2;
1320 real ftol_i, abstol_i;
1322 snew(tensi, maxener);
1323 /* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
1324 for (i = 0; (i < maxener); i++)
1328 len = std::strlen(enm1[ii].name);
1329 if (len > 3 && enm1[ii].name[len-3] == '-')
1331 d1 = enm1[ii].name[len-2] - 'X';
1332 d2 = enm1[ii].name[len-1] - 'X';
1333 if (d1 >= 0 && d1 < DIM &&
1334 d2 >= 0 && d2 < DIM)
1336 tensi[i] = d1*DIM + d2;
1341 for (i = 0; (i < maxener); i++)
1343 /* Check if this is an off-diagonal tensor element */
1344 if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8)
1346 /* Turn on the relative tolerance check (4 is maximum relative diff.) */
1348 /* Do the relative tolerance through an absolute tolerance times
1349 * the size of diagonal components of the tensor.
1351 abstol_i = ftol*ener_tensor_diag(nre, ind1, ind2, enm1, tensi, i, e1, e2);
1354 fprintf(debug, "tensor '%s' val %f diag %f\n",
1355 enm1[i].name, e1[i].e, abstol_i/ftol);
1359 /* We found a diagonal, we need to check with the minimum tolerance */
1360 abstol_i = std::min(abstol_i, abstol);
1364 /* We did not find a diagonal, ignore the relative tolerance check */
1373 if (!equal_real(e1[ind1[i]].e, e2[ind2[i]].e, ftol_i, abstol_i))
1375 fprintf(fp, "%-15s step %3d: %12g, step %3d: %12g\n",
1377 step1, e1[ind1[i]].e,
1378 step2, e2[ind2[i]].e);
1386 static void cmp_disres(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1389 char bav[64], bt[64], bs[22];
1391 cmp_int(stdout, "ndisre", -1, fr1->ndisre, fr2->ndisre);
1392 if ((fr1->ndisre == fr2->ndisre) && (fr1->ndisre > 0))
1394 sprintf(bav, "step %s: disre rav", gmx_step_str(fr1->step, bs));
1395 sprintf(bt, "step %s: disre rt", gmx_step_str(fr1->step, bs));
1396 for (i = 0; (i < fr1->ndisre); i++)
1398 cmp_real(stdout, bav, i, fr1->disre_rm3tav[i], fr2->disre_rm3tav[i], ftol, abstol);
1399 cmp_real(stdout, bt, i, fr1->disre_rt[i], fr2->disre_rt[i], ftol, abstol);
1405 static void cmp_eblocks(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1408 char buf[64], bs[22];
1410 cmp_int(stdout, "nblock", -1, fr1->nblock, fr2->nblock);
1411 if ((fr1->nblock == fr2->nblock) && (fr1->nblock > 0))
1413 for (j = 0; (j < fr1->nblock); j++)
1415 t_enxblock *b1, *b2; /* convenience vars */
1417 b1 = &(fr1->block[j]);
1418 b2 = &(fr2->block[j]);
1420 sprintf(buf, "step %s: block[%d]", gmx_step_str(fr1->step, bs), j);
1421 cmp_int(stdout, buf, -1, b1->nsub, b2->nsub);
1422 cmp_int(stdout, buf, -1, b1->id, b2->id);
1424 if ( (b1->nsub == b2->nsub) && (b1->id == b2->id) )
1426 for (i = 0; i < b1->nsub; i++)
1428 t_enxsubblock *s1, *s2;
1433 cmp_int(stdout, buf, -1, (int)s1->type, (int)s2->type);
1434 cmp_int64(stdout, buf, s1->nr, s2->nr);
1436 if ((s1->type == s2->type) && (s1->nr == s2->nr))
1440 case xdr_datatype_float:
1441 for (k = 0; k < s1->nr; k++)
1443 cmp_float(stdout, buf, i,
1444 s1->fval[k], s2->fval[k],
1448 case xdr_datatype_double:
1449 for (k = 0; k < s1->nr; k++)
1451 cmp_double(stdout, buf, i,
1452 s1->dval[k], s2->dval[k],
1456 case xdr_datatype_int:
1457 for (k = 0; k < s1->nr; k++)
1459 cmp_int(stdout, buf, i,
1460 s1->ival[k], s2->ival[k]);
1463 case xdr_datatype_int64:
1464 for (k = 0; k < s1->nr; k++)
1466 cmp_int64(stdout, buf,
1467 s1->lval[k], s2->lval[k]);
1470 case xdr_datatype_char:
1471 for (k = 0; k < s1->nr; k++)
1473 cmp_uc(stdout, buf, i,
1474 s1->cval[k], s2->cval[k]);
1477 case xdr_datatype_string:
1478 for (k = 0; k < s1->nr; k++)
1480 cmp_str(stdout, buf, i,
1481 s1->sval[k], s2->sval[k]);
1485 gmx_incons("Unknown data type!!");
1494 void comp_enx(const char *fn1, const char *fn2, real ftol, real abstol, const char *lastener)
1496 int nre, nre1, nre2;
1497 ener_file_t in1, in2;
1498 int i, j, maxener, *ind1, *ind2, *have;
1499 gmx_enxnm_t *enm1 = nullptr, *enm2 = nullptr;
1500 t_enxframe *fr1, *fr2;
1503 fprintf(stdout, "comparing energy file %s and %s\n\n", fn1, fn2);
1505 in1 = open_enx(fn1, "r");
1506 in2 = open_enx(fn2, "r");
1507 do_enxnms(in1, &nre1, &enm1);
1508 do_enxnms(in2, &nre2, &enm2);
1511 fprintf(stdout, "There are %d and %d terms in the energy files\n\n",
1516 fprintf(stdout, "There are %d terms in the energy files\n\n", nre1);
1523 for (i = 0; i < nre1; i++)
1525 for (j = 0; j < nre2; j++)
1527 if (enernm_equal(enm1[i].name, enm2[j].name))
1536 if (nre == 0 || ind1[nre-1] != i)
1538 cmp_str(stdout, "enm", i, enm1[i].name, "-");
1541 for (i = 0; i < nre2; i++)
1545 cmp_str(stdout, "enm", i, "-", enm2[i].name);
1550 for (i = 0; i < nre; i++)
1552 if ((lastener != nullptr) && (std::strstr(enm1[i].name, lastener) != nullptr))
1559 fprintf(stdout, "There are %d terms to compare in the energy files\n\n",
1562 for (i = 0; i < maxener; i++)
1564 cmp_str(stdout, "unit", i, enm1[ind1[i]].unit, enm2[ind2[i]].unit);
1571 b1 = do_enx(in1, fr1);
1572 b2 = do_enx(in2, fr2);
1575 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn2, fn1);
1579 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn1, fn2);
1581 else if (!b1 && !b2)
1583 fprintf(stdout, "\nFiles read successfully\n");
1587 cmp_real(stdout, "t", -1, fr1->t, fr2->t, ftol, abstol);
1588 cmp_int(stdout, "step", -1, fr1->step, fr2->step);
1589 /* We don't want to print the nre mismatch for every frame */
1590 /* cmp_int(stdout,"nre",-1,fr1->nre,fr2->nre); */
1591 if ((fr1->nre >= nre) && (fr2->nre >= nre))
1593 cmp_energies(stdout, fr1->step, fr1->step, fr1->ener, fr2->ener,
1594 enm1, ftol, abstol, nre, ind1, ind2, maxener);
1596 /*cmp_disres(fr1,fr2,ftol,abstol);*/
1597 cmp_eblocks(fr1, fr2, ftol, abstol);