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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/mdtypes/state.h"
54 #include "gromacs/pbcutil/pbc.h"
55 #include "gromacs/topology/topology.h"
56 #include "gromacs/trajectory/energyframe.h"
57 #include "gromacs/utility/compare.h"
58 #include "gromacs/utility/fatalerror.h"
59 #include "gromacs/utility/futil.h"
60 #include "gromacs/utility/gmxassert.h"
61 #include "gromacs/utility/smalloc.h"
63 /* The source code in this file should be thread-safe.
64 Please keep it that way. */
66 /* This number should be increased whenever the file format changes! */
67 static const int enx_version = 5;
69 const char *enx_block_id_name[] = {
70 "Averaged orientation restraints",
71 "Instantaneous orientation restraints",
72 "Orientation restraint order tensor(s)",
73 "Distance restraints",
81 /* Stuff for reading pre 4.1 energy files */
83 gmx_bool bOldFileOpen; /* Is this an open old file? */
84 gmx_bool bReadFirstStep; /* Did we read the first step? */
85 int first_step; /* First step in the energy file */
86 int step_prev; /* Previous step */
87 int nsum_prev; /* Previous step sum length */
88 t_energy *ener_prev; /* Previous energy sums */
99 static void enxsubblock_init(t_enxsubblock *sb)
103 sb->type = xdr_datatype_double;
105 sb->type = xdr_datatype_float;
121 static void enxsubblock_free(t_enxsubblock *sb)
157 for (i = 0; i < sb->sval_alloc; i++)
170 /* allocate the appropriate amount of memory for the given type and nr */
171 static void enxsubblock_alloc(t_enxsubblock *sb)
173 /* allocate the appropriate amount of memory */
176 case xdr_datatype_float:
177 if (sb->nr > sb->fval_alloc)
179 srenew(sb->fval, sb->nr);
180 sb->fval_alloc = sb->nr;
183 case xdr_datatype_double:
184 if (sb->nr > sb->dval_alloc)
186 srenew(sb->dval, sb->nr);
187 sb->dval_alloc = sb->nr;
190 case xdr_datatype_int:
191 if (sb->nr > sb->ival_alloc)
193 srenew(sb->ival, sb->nr);
194 sb->ival_alloc = sb->nr;
197 case xdr_datatype_int64:
198 if (sb->nr > sb->lval_alloc)
200 srenew(sb->lval, sb->nr);
201 sb->lval_alloc = sb->nr;
204 case xdr_datatype_char:
205 if (sb->nr > sb->cval_alloc)
207 srenew(sb->cval, sb->nr);
208 sb->cval_alloc = sb->nr;
211 case xdr_datatype_string:
212 if (sb->nr > sb->sval_alloc)
216 srenew(sb->sval, sb->nr);
217 for (i = sb->sval_alloc; i < sb->nr; i++)
219 sb->sval[i] = nullptr;
221 sb->sval_alloc = sb->nr;
225 gmx_incons("Unknown block type: this file is corrupted or from the future");
229 static void enxblock_init(t_enxblock *eb)
237 static void enxblock_free(t_enxblock *eb)
239 if (eb->nsub_alloc > 0)
242 for (i = 0; i < eb->nsub_alloc; i++)
244 enxsubblock_free(&(eb->sub[i]));
252 void init_enxframe(t_enxframe *fr)
261 fr->nblock_alloc = 0;
266 void free_enxframe(t_enxframe *fr)
274 for (b = 0; b < fr->nblock_alloc; b++)
276 enxblock_free(&(fr->block[b]));
281 void add_blocks_enxframe(t_enxframe *fr, int n)
284 if (n > fr->nblock_alloc)
288 srenew(fr->block, n);
289 for (b = fr->nblock_alloc; b < fr->nblock; b++)
291 enxblock_init(&(fr->block[b]));
293 fr->nblock_alloc = n;
297 t_enxblock *find_block_id_enxframe(t_enxframe *ef, int id, t_enxblock *prev)
299 gmx_off_t starti = 0;
304 starti = (prev - ef->block) + 1;
306 for (i = starti; i < ef->nblock; i++)
308 if (ef->block[i].id == id)
310 return &(ef->block[i]);
316 void add_subblocks_enxblock(t_enxblock *eb, int n)
319 if (eb->nsub > eb->nsub_alloc)
324 for (b = eb->nsub_alloc; b < n; b++)
326 enxsubblock_init(&(eb->sub[b]));
332 static void enx_warning(const char *msg)
334 if (getenv("GMX_ENX_NO_FATAL") != nullptr)
336 gmx_warning("%s", msg);
340 gmx_fatal(FARGS, "%s\n%s",
342 "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");
346 static void edr_strings(XDR *xdr, gmx_bool bRead, int file_version,
347 int n, gmx_enxnm_t **nms)
356 for (i = 0; i < n; i++)
372 if (!xdr_string(xdr, &(nm->name), STRLEN))
374 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
376 if (file_version >= 2)
378 if (!xdr_string(xdr, &(nm->unit), STRLEN))
380 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
385 nm->unit = gmx_strdup("kJ/mol");
390 void do_enxnms(ener_file_t ef, int *nre, gmx_enxnm_t **nms)
394 gmx_bool bRead = gmx_fio_getread(ef->fio);
397 xdr = gmx_fio_getxdr(ef->fio);
399 if (!xdr_int(xdr, &magic))
403 gmx_file("Cannot write energy names to file; maybe you are out of disk space?");
410 /* Assume this is an old edr format */
413 ef->eo.bOldFileOpen = TRUE;
414 ef->eo.bReadFirstStep = FALSE;
415 srenew(ef->eo.ener_prev, *nre);
419 ef->eo.bOldFileOpen = FALSE;
423 gmx_fatal(FARGS, "Energy names magic number mismatch, this is not a GROMACS edr file");
425 file_version = enx_version;
426 xdr_int(xdr, &file_version);
427 if (file_version > enx_version)
429 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), file_version, enx_version);
433 if (file_version != enx_version)
435 fprintf(stderr, "Note: enx file_version %d, software version %d\n",
436 file_version, enx_version);
439 edr_strings(xdr, bRead, file_version, *nre, nms);
442 static gmx_bool do_eheader(ener_file_t ef, int *file_version, t_enxframe *fr,
443 int nre_test, gmx_bool *bWrongPrecision, gmx_bool *bOK)
445 int magic = -7777777;
446 real first_real_to_check;
447 int b, zero = 0, dum = 0;
448 gmx_bool bRead = gmx_fio_getread(ef->fio);
452 xdr_datatype dtreal = xdr_datatype_float;
454 xdr_datatype dtreal = xdr_datatype_double;
459 *bWrongPrecision = FALSE;
463 /* The original energy frame started with a real,
464 * so we have to use a real for compatibility.
465 * This is VERY DIRTY code, since do_eheader can be called
466 * with the wrong precision set and then we could read r > -1e10,
467 * while actually the intention was r < -1e10.
468 * When nre_test >= 0, do_eheader should therefore terminate
469 * before the number of i/o calls starts depending on what has been read
470 * (which is the case for for instance the block sizes for variable
471 * number of blocks, where this number is read before).
473 first_real_to_check = -2e10;
474 if (!gmx_fio_do_real(ef->fio, first_real_to_check))
478 if (first_real_to_check > -1e10)
480 /* Assume we are reading an old format */
482 fr->t = first_real_to_check;
483 if (!gmx_fio_do_int(ef->fio, dum))
491 if (!gmx_fio_do_int(ef->fio, magic))
495 if (magic != -7777777)
497 enx_warning("Energy header magic number mismatch, this is not a GROMACS edr file");
501 *file_version = enx_version;
502 if (!gmx_fio_do_int(ef->fio, *file_version))
506 if (*bOK && *file_version > enx_version)
508 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program", gmx_fio_getname(ef->fio), *file_version, enx_version);
510 if (!gmx_fio_do_double(ef->fio, fr->t))
514 if (!gmx_fio_do_int64(ef->fio, fr->step))
518 if (!bRead && fr->nsum == 1)
520 /* Do not store sums of length 1,
521 * since this does not add information.
523 if (!gmx_fio_do_int(ef->fio, zero))
530 if (!gmx_fio_do_int(ef->fio, fr->nsum))
535 if (*file_version >= 3)
537 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
544 fr->nsteps = std::max(1, fr->nsum);
546 if (*file_version >= 5)
548 if (!gmx_fio_do_double(ef->fio, fr->dt))
558 if (!gmx_fio_do_int(ef->fio, fr->nre))
562 if (*file_version < 4)
564 if (!gmx_fio_do_int(ef->fio, ndisre))
571 /* now reserved for possible future use */
572 if (!gmx_fio_do_int(ef->fio, dum))
578 if (!gmx_fio_do_int(ef->fio, fr->nblock))
589 if (*file_version >= 4)
591 enx_warning("Distance restraint blocks in old style in new style file");
599 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
600 if (bRead && nre_test >= 0 &&
601 ((fr->nre > 0 && fr->nre != nre_test) ||
602 fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
606 *bWrongPrecision = TRUE;
611 /* we now know what these should be, or we've already bailed out because
612 of wrong precision */
613 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0 ) )
615 enx_warning("edr file with negative step number or unreasonable time (and without version number).");
623 add_blocks_enxframe(fr, fr->nblock);
629 /* sub[0] is the instantaneous data, sub[1] is time averaged */
630 add_subblocks_enxblock(&(fr->block[0]), 2);
631 fr->block[0].id = enxDISRE;
632 fr->block[0].sub[0].nr = ndisre;
633 fr->block[0].sub[1].nr = ndisre;
634 fr->block[0].sub[0].type = dtreal;
635 fr->block[0].sub[1].type = dtreal;
639 /* read block header info */
640 for (b = startb; b < fr->nblock; b++)
642 if (*file_version < 4)
644 /* blocks in old version files always have 1 subblock that
645 consists of reals. */
650 add_subblocks_enxblock(&(fr->block[b]), 1);
654 if (fr->block[b].nsub != 1)
656 gmx_incons("Writing an old version .edr file with too many subblocks");
658 if (fr->block[b].sub[0].type != dtreal)
660 gmx_incons("Writing an old version .edr file the wrong subblock type");
663 nrint = fr->block[b].sub[0].nr;
665 if (!gmx_fio_do_int(ef->fio, nrint))
669 fr->block[b].id = b - startb;
670 fr->block[b].sub[0].nr = nrint;
671 fr->block[b].sub[0].type = dtreal;
676 /* in the new version files, the block header only contains
677 the ID and the number of subblocks */
678 int nsub = fr->block[b].nsub;
679 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
680 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
682 fr->block[b].nsub = nsub;
685 add_subblocks_enxblock(&(fr->block[b]), nsub);
688 /* read/write type & size for each subblock */
689 for (i = 0; i < nsub; i++)
691 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
692 int typenr = sub->type;
694 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
695 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
697 sub->type = static_cast<xdr_datatype>(typenr);
701 if (!gmx_fio_do_int(ef->fio, fr->e_size))
706 /* now reserved for possible future use */
707 if (!gmx_fio_do_int(ef->fio, dum))
712 /* Do a dummy int to keep the format compatible with the old code */
713 if (!gmx_fio_do_int(ef->fio, dum))
718 if (*bOK && *file_version == 1 && nre_test < 0)
720 if (!ef->eo.bReadFirstStep)
722 ef->eo.bReadFirstStep = TRUE;
723 ef->eo.first_step = fr->step;
724 ef->eo.step_prev = fr->step;
725 ef->eo.nsum_prev = 0;
728 fr->nsum = fr->step - ef->eo.first_step + 1;
729 fr->nsteps = fr->step - ef->eo.step_prev;
736 void free_enxnms(int n, gmx_enxnm_t *nms)
740 for (i = 0; i < n; i++)
749 void close_enx(ener_file_t ef)
756 if (gmx_fio_close(ef->fio) != 0)
758 gmx_file("Cannot close energy file; it might be corrupt, or maybe you are out of disk space?");
762 void done_ener_file(ener_file_t ef)
764 // Free the contents, then the pointer itself
769 /*!\brief Return TRUE if a file exists but is empty, otherwise FALSE.
771 * If the file exists but has length larger than zero, if it does not exist, or
772 * if there is a file system error, FALSE will be returned instead.
774 * \param fn File name to test
776 * \return TRUE if file could be open but is empty, otherwise FALSE.
779 empty_file(const char *fn)
786 fp = gmx_fio_fopen(fn, "r");
787 ret = fread(&dum, sizeof(dum), 1, fp);
788 bEmpty = (feof(fp) != 0);
791 // bEmpty==TRUE but ret!=0 would likely be some strange I/O error, but at
792 // least it's not a normal empty file, so we return FALSE in that case.
793 return (bEmpty && ret == 0);
797 ener_file_t open_enx(const char *fn, const char *mode)
800 gmx_enxnm_t *nms = nullptr;
801 int file_version = -1;
803 gmx_bool bWrongPrecision, bOK = TRUE;
804 struct ener_file *ef;
810 ef->fio = gmx_fio_open(fn, mode);
811 gmx_fio_setprecision(ef->fio, FALSE);
812 do_enxnms(ef, &nre, &nms);
814 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
817 gmx_file("Cannot read energy file header. Corrupt file?");
820 /* Now check whether this file is in single precision */
821 if (!bWrongPrecision &&
822 ((fr->e_size && (fr->nre == nre) &&
823 (nre*4*static_cast<long int>(sizeof(float)) == fr->e_size)) ) )
825 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
826 free_enxnms(nre, nms);
830 gmx_fio_rewind(ef->fio);
831 gmx_fio_setprecision(ef->fio, TRUE);
832 do_enxnms(ef, &nre, &nms);
833 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
836 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
839 if (((fr->e_size && (fr->nre == nre) &&
840 (nre*4*static_cast<long int>(sizeof(double)) == fr->e_size)) ))
842 fprintf(stderr, "Opened %s as double precision energy file\n",
849 gmx_fatal(FARGS, "File %s is empty", fn);
853 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?",
857 free_enxnms(nre, nms);
861 gmx_fio_rewind(ef->fio);
865 ef->fio = gmx_fio_open(fn, mode);
873 t_fileio *enx_file_pointer(const ener_file* ef)
878 static void convert_full_sums(ener_old_t *ener_old, t_enxframe *fr)
882 double esum_all, eav_all;
888 for (i = 0; i < fr->nre; i++)
890 if (fr->ener[i].e != 0)
894 if (fr->ener[i].esum != 0)
899 if (ne > 0 && ns == 0)
901 /* We do not have all energy sums */
906 /* Convert old full simulation sums to sums between energy frames */
907 nstep_all = fr->step - ener_old->first_step + 1;
908 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
910 /* Set the new sum length: the frame step difference */
911 fr->nsum = fr->step - ener_old->step_prev;
912 for (i = 0; i < fr->nre; i++)
914 esum_all = fr->ener[i].esum;
915 eav_all = fr->ener[i].eav;
916 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
917 fr->ener[i].eav = eav_all - ener_old->ener_prev[i].eav
918 - gmx::square(ener_old->ener_prev[i].esum/(nstep_all - fr->nsum)
919 - esum_all/nstep_all)*
920 (nstep_all - fr->nsum)*nstep_all/static_cast<double>(fr->nsum);
921 ener_old->ener_prev[i].esum = esum_all;
922 ener_old->ener_prev[i].eav = eav_all;
924 ener_old->nsum_prev = nstep_all;
926 else if (fr->nsum > 0)
928 if (fr->nsum != nstep_all)
930 fprintf(stderr, "\nWARNING: something is wrong with the energy sums, will not use exact averages\n");
931 ener_old->nsum_prev = 0;
935 ener_old->nsum_prev = nstep_all;
937 /* Copy all sums to ener_prev */
938 for (i = 0; i < fr->nre; i++)
940 ener_old->ener_prev[i].esum = fr->ener[i].esum;
941 ener_old->ener_prev[i].eav = fr->ener[i].eav;
945 ener_old->step_prev = fr->step;
948 gmx_bool do_enx(ener_file_t ef, t_enxframe *fr)
950 int file_version = -1;
952 gmx_bool bRead, bOK, bOK1, bSane;
953 real tmp1, tmp2, rdum;
957 bRead = gmx_fio_getread(ef->fio);
960 fr->e_size = fr->nre*sizeof(fr->ener[0].e)*4;
961 /*d_size = fr->ndisre*(sizeof(real)*2);*/
964 if (!do_eheader(ef, &file_version, fr, -1, nullptr, &bOK))
968 fprintf(stderr, "\rLast energy frame read %d time %8.3f ",
969 ef->framenr-1, ef->frametime);
975 "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
981 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
987 if ((ef->framenr < 20 || ef->framenr % 10 == 0) &&
988 (ef->framenr < 200 || ef->framenr % 100 == 0) &&
989 (ef->framenr < 2000 || ef->framenr % 1000 == 0))
991 fprintf(stderr, "\rReading energy frame %6d time %8.3f ",
995 ef->frametime = fr->t;
997 /* Check sanity of this header */
999 for (b = 0; b < fr->nblock; b++)
1001 bSane = bSane || (fr->block[b].nsub > 0);
1003 if (!((fr->step >= 0) && bSane) && bRead)
1005 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
1006 gmx_fio_getname(ef->fio));
1007 fprintf(stderr, "Found: step=%" PRId64 ", nre=%d, nblock=%d, time=%g.\n",
1008 fr->step, fr->nre, fr->nblock, fr->t);
1010 if (bRead && fr->nre > fr->e_alloc)
1012 srenew(fr->ener, fr->nre);
1013 for (i = fr->e_alloc; (i < fr->nre); i++)
1016 fr->ener[i].eav = 0;
1017 fr->ener[i].esum = 0;
1019 fr->e_alloc = fr->nre;
1022 for (i = 0; i < fr->nre; i++)
1024 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
1026 /* Do not store sums of length 1,
1027 * since this does not add information.
1029 if (file_version == 1 ||
1030 (bRead && fr->nsum > 0) || fr->nsum > 1)
1032 tmp1 = fr->ener[i].eav;
1033 bOK = bOK && gmx_fio_do_real(ef->fio, tmp1);
1036 fr->ener[i].eav = tmp1;
1039 /* This is to save only in single precision (unless compiled in DP) */
1040 tmp2 = fr->ener[i].esum;
1041 bOK = bOK && gmx_fio_do_real(ef->fio, tmp2);
1044 fr->ener[i].esum = tmp2;
1047 if (file_version == 1)
1049 /* Old, unused real */
1051 bOK = bOK && gmx_fio_do_real(ef->fio, rdum);
1056 /* Here we can not check for file_version==1, since one could have
1057 * continued an old format simulation with a new one with mdrun -append.
1059 if (bRead && ef->eo.bOldFileOpen)
1061 /* Convert old full simulation sums to sums between energy frames */
1062 convert_full_sums(&(ef->eo), fr);
1064 /* read the blocks */
1065 for (b = 0; b < fr->nblock; b++)
1067 /* now read the subblocks. */
1068 int nsub = fr->block[b].nsub; /* shortcut */
1071 for (i = 0; i < nsub; i++)
1073 t_enxsubblock *sub = &(fr->block[b].sub[i]); /* shortcut */
1077 enxsubblock_alloc(sub);
1080 /* read/write data */
1083 case xdr_datatype_float:
1084 bOK1 = gmx_fio_ndo_float(ef->fio, sub->fval, sub->nr);
1086 case xdr_datatype_double:
1087 bOK1 = gmx_fio_ndo_double(ef->fio, sub->dval, sub->nr);
1089 case xdr_datatype_int:
1090 bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr);
1092 case xdr_datatype_int64:
1093 bOK1 = gmx_fio_ndo_int64(ef->fio, sub->lval, sub->nr);
1095 case xdr_datatype_char:
1096 bOK1 = gmx_fio_ndo_uchar(ef->fio, sub->cval, sub->nr);
1098 case xdr_datatype_string:
1099 bOK1 = gmx_fio_ndo_string(ef->fio, sub->sval, sub->nr);
1102 gmx_incons("Reading unknown block data type: this file is corrupted or from the future");
1110 if (gmx_fio_flush(ef->fio) != 0)
1112 gmx_file("Cannot write energy file; maybe you are out of disk space?");
1120 fprintf(stderr, "\nLast energy frame read %d",
1122 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
1123 ef->framenr, fr->t);
1127 gmx_fatal(FARGS, "could not write energies");
1135 static real find_energy(const char *name, int nre, gmx_enxnm_t *enm,
1140 for (i = 0; i < nre; i++)
1142 if (std::strcmp(enm[i].name, name) == 0)
1144 return fr->ener[i].e;
1148 gmx_fatal(FARGS, "Could not find energy term named '%s'. Either the energy file is from a different run or this state variable is not stored in the energy file. In the latter case (and if you did not modify the T/P-coupling setup), you can read the state in mdrun instead, by passing in a checkpoint file.", name);
1152 void get_enx_state(const char *fn, real t, const SimulationGroups &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.groups[SimulationAtomGroupType::TemperatureCoupling][i];
1212 bufi = *(groups.groupNames[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, const int *ind1, const int *ind2,
1252 const int *tensi, int i,
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, static_cast<int>(s1->type), static_cast<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);