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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[] = { "Averaged orientation restraints",
70 "Instantaneous orientation restraints",
71 "Orientation restraint order tensor(s)",
72 "Distance restraints",
79 /* Stuff for reading pre 4.1 energy files */
82 gmx_bool bOldFileOpen; /* Is this an open old file? */
83 gmx_bool bReadFirstStep; /* Did we read the first step? */
84 int first_step; /* First step in the energy file */
85 int step_prev; /* Previous step */
86 int nsum_prev; /* Previous step sum length */
87 t_energy* ener_prev; /* Previous energy sums */
98 static void enxsubblock_init(t_enxsubblock* sb)
102 sb->type = xdr_datatype_double;
104 sb->type = xdr_datatype_float;
120 static void enxsubblock_free(t_enxsubblock* sb)
156 for (i = 0; i < sb->sval_alloc; i++)
169 /* allocate the appropriate amount of memory for the given type and nr */
170 static void enxsubblock_alloc(t_enxsubblock* sb)
172 /* allocate the appropriate amount of memory */
175 case xdr_datatype_float:
176 if (sb->nr > sb->fval_alloc)
178 srenew(sb->fval, sb->nr);
179 sb->fval_alloc = sb->nr;
182 case xdr_datatype_double:
183 if (sb->nr > sb->dval_alloc)
185 srenew(sb->dval, sb->nr);
186 sb->dval_alloc = sb->nr;
189 case xdr_datatype_int:
190 if (sb->nr > sb->ival_alloc)
192 srenew(sb->ival, sb->nr);
193 sb->ival_alloc = sb->nr;
196 case xdr_datatype_int64:
197 if (sb->nr > sb->lval_alloc)
199 srenew(sb->lval, sb->nr);
200 sb->lval_alloc = sb->nr;
203 case xdr_datatype_char:
204 if (sb->nr > sb->cval_alloc)
206 srenew(sb->cval, sb->nr);
207 sb->cval_alloc = sb->nr;
210 case xdr_datatype_string:
211 if (sb->nr > sb->sval_alloc)
215 srenew(sb->sval, sb->nr);
216 for (i = sb->sval_alloc; i < sb->nr; i++)
218 sb->sval[i] = nullptr;
220 sb->sval_alloc = sb->nr;
223 default: gmx_incons("Unknown block type: this file is corrupted or from the future");
227 static void enxblock_init(t_enxblock* eb)
235 static void enxblock_free(t_enxblock* eb)
237 if (eb->nsub_alloc > 0)
240 for (i = 0; i < eb->nsub_alloc; i++)
242 enxsubblock_free(&(eb->sub[i]));
250 void init_enxframe(t_enxframe* fr)
259 fr->nblock_alloc = 0;
264 void free_enxframe(t_enxframe* fr)
272 for (b = 0; b < fr->nblock_alloc; b++)
274 enxblock_free(&(fr->block[b]));
279 void add_blocks_enxframe(t_enxframe* fr, int n)
282 if (n > fr->nblock_alloc)
286 srenew(fr->block, n);
287 for (b = fr->nblock_alloc; b < fr->nblock; b++)
289 enxblock_init(&(fr->block[b]));
291 fr->nblock_alloc = n;
295 t_enxblock* find_block_id_enxframe(t_enxframe* ef, int id, t_enxblock* prev)
297 gmx_off_t starti = 0;
302 starti = (prev - ef->block) + 1;
304 for (i = starti; i < ef->nblock; i++)
306 if (ef->block[i].id == id)
308 return &(ef->block[i]);
314 void add_subblocks_enxblock(t_enxblock* eb, int n)
317 if (eb->nsub > eb->nsub_alloc)
322 for (b = eb->nsub_alloc; b < n; b++)
324 enxsubblock_init(&(eb->sub[b]));
330 static void enx_warning(const char* msg)
332 if (getenv("GMX_ENX_NO_FATAL") != nullptr)
334 gmx_warning("%s", msg);
338 gmx_fatal(FARGS, "%s\n%s", msg,
339 "If you want to use the correct frames before the corrupted frame and avoid this "
340 "fatal error set the env.var. GMX_ENX_NO_FATAL");
344 static void edr_strings(XDR* xdr, gmx_bool bRead, int file_version, 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",
427 gmx_fio_getname(ef->fio), file_version, enx_version);
431 if (file_version != enx_version)
433 fprintf(stderr, "Note: enx file_version %d, software version %d\n", file_version, enx_version);
436 edr_strings(xdr, bRead, file_version, *nre, nms);
439 static gmx_bool do_eheader(ener_file_t ef,
443 gmx_bool* bWrongPrecision,
446 int magic = -7777777;
447 real first_real_to_check;
448 int b, zero = 0, dum = 0;
449 gmx_bool bRead = gmx_fio_getread(ef->fio);
453 xdr_datatype dtreal = xdr_datatype_float;
455 xdr_datatype dtreal = xdr_datatype_double;
460 *bWrongPrecision = FALSE;
464 /* The original energy frame started with a real,
465 * so we have to use a real for compatibility.
466 * This is VERY DIRTY code, since do_eheader can be called
467 * with the wrong precision set and then we could read r > -1e10,
468 * while actually the intention was r < -1e10.
469 * When nre_test >= 0, do_eheader should therefore terminate
470 * before the number of i/o calls starts depending on what has been read
471 * (which is the case for for instance the block sizes for variable
472 * number of blocks, where this number is read before).
474 first_real_to_check = -2e10;
475 if (!gmx_fio_do_real(ef->fio, first_real_to_check))
479 if (first_real_to_check > -1e10)
481 /* Assume we are reading an old format */
483 fr->t = first_real_to_check;
484 if (!gmx_fio_do_int(ef->fio, dum))
492 if (!gmx_fio_do_int(ef->fio, magic))
496 if (magic != -7777777)
498 enx_warning("Energy header magic number mismatch, this is not a GROMACS edr file");
502 *file_version = enx_version;
503 if (!gmx_fio_do_int(ef->fio, *file_version))
507 if (*bOK && *file_version > enx_version)
509 gmx_fatal(FARGS, "reading tpx file (%s) version %d with version %d program",
510 gmx_fio_getname(ef->fio), *file_version, enx_version);
512 if (!gmx_fio_do_double(ef->fio, fr->t))
516 if (!gmx_fio_do_int64(ef->fio, fr->step))
520 if (!bRead && fr->nsum == 1)
522 /* Do not store sums of length 1,
523 * since this does not add information.
525 if (!gmx_fio_do_int(ef->fio, zero))
532 if (!gmx_fio_do_int(ef->fio, fr->nsum))
537 if (*file_version >= 3)
539 if (!gmx_fio_do_int64(ef->fio, fr->nsteps))
546 fr->nsteps = std::max(1, fr->nsum);
548 if (*file_version >= 5)
550 if (!gmx_fio_do_double(ef->fio, fr->dt))
560 if (!gmx_fio_do_int(ef->fio, fr->nre))
564 if (*file_version < 4)
566 if (!gmx_fio_do_int(ef->fio, ndisre))
573 /* now reserved for possible future use */
574 if (!gmx_fio_do_int(ef->fio, dum))
580 if (!gmx_fio_do_int(ef->fio, fr->nblock))
591 if (*file_version >= 4)
593 enx_warning("Distance restraint blocks in old style in new style file");
601 /* Frames could have nre=0, so we can not rely only on the fr->nre check */
602 if (bRead && nre_test >= 0
603 && ((fr->nre > 0 && fr->nre != nre_test) || fr->nre < 0 || ndisre < 0 || fr->nblock < 0))
607 *bWrongPrecision = TRUE;
612 /* we now know what these should be, or we've already bailed out because
613 of wrong precision */
614 if (*file_version == 1 && (fr->t < 0 || fr->t > 1e20 || fr->step < 0))
617 "edr file with negative step number or unreasonable time (and without version "
626 add_blocks_enxframe(fr, fr->nblock);
632 /* sub[0] is the instantaneous data, sub[1] is time averaged */
633 add_subblocks_enxblock(&(fr->block[0]), 2);
634 fr->block[0].id = enxDISRE;
635 fr->block[0].sub[0].nr = ndisre;
636 fr->block[0].sub[1].nr = ndisre;
637 fr->block[0].sub[0].type = dtreal;
638 fr->block[0].sub[1].type = dtreal;
642 /* read block header info */
643 for (b = startb; b < fr->nblock; b++)
645 if (*file_version < 4)
647 /* blocks in old version files always have 1 subblock that
648 consists of reals. */
653 add_subblocks_enxblock(&(fr->block[b]), 1);
657 if (fr->block[b].nsub != 1)
659 gmx_incons("Writing an old version .edr file with too many subblocks");
661 if (fr->block[b].sub[0].type != dtreal)
663 gmx_incons("Writing an old version .edr file the wrong subblock type");
666 nrint = fr->block[b].sub[0].nr;
668 if (!gmx_fio_do_int(ef->fio, nrint))
672 fr->block[b].id = b - startb;
673 fr->block[b].sub[0].nr = nrint;
674 fr->block[b].sub[0].type = dtreal;
679 /* in the new version files, the block header only contains
680 the ID and the number of subblocks */
681 int nsub = fr->block[b].nsub;
682 *bOK = *bOK && gmx_fio_do_int(ef->fio, fr->block[b].id);
683 *bOK = *bOK && gmx_fio_do_int(ef->fio, nsub);
685 fr->block[b].nsub = nsub;
688 add_subblocks_enxblock(&(fr->block[b]), nsub);
691 /* read/write type & size for each subblock */
692 for (i = 0; i < nsub; i++)
694 t_enxsubblock* sub = &(fr->block[b].sub[i]); /* shortcut */
695 int typenr = sub->type;
697 *bOK = *bOK && gmx_fio_do_int(ef->fio, typenr);
698 *bOK = *bOK && gmx_fio_do_int(ef->fio, sub->nr);
700 sub->type = static_cast<xdr_datatype>(typenr);
704 if (!gmx_fio_do_int(ef->fio, fr->e_size))
709 /* now reserved for possible future use */
710 if (!gmx_fio_do_int(ef->fio, dum))
715 /* Do a dummy int to keep the format compatible with the old code */
716 if (!gmx_fio_do_int(ef->fio, dum))
721 if (*bOK && *file_version == 1 && nre_test < 0)
723 if (!ef->eo.bReadFirstStep)
725 ef->eo.bReadFirstStep = TRUE;
726 ef->eo.first_step = fr->step;
727 ef->eo.step_prev = fr->step;
728 ef->eo.nsum_prev = 0;
731 fr->nsum = fr->step - ef->eo.first_step + 1;
732 fr->nsteps = fr->step - ef->eo.step_prev;
739 void free_enxnms(int n, gmx_enxnm_t* nms)
743 for (i = 0; i < n; i++)
752 void close_enx(ener_file_t ef)
759 if (gmx_fio_close(ef->fio) != 0)
762 "Cannot close energy file; it might be corrupt, or maybe you are out of disk "
767 void done_ener_file(ener_file_t ef)
769 // Free the contents, then the pointer itself
774 /*!\brief Return TRUE if a file exists but is empty, otherwise FALSE.
776 * If the file exists but has length larger than zero, if it does not exist, or
777 * if there is a file system error, FALSE will be returned instead.
779 * \param fn File name to test
781 * \return TRUE if file could be open but is empty, otherwise FALSE.
783 static gmx_bool empty_file(const char* fn)
790 fp = gmx_fio_fopen(fn, "r");
791 ret = fread(&dum, sizeof(dum), 1, fp);
792 bEmpty = (feof(fp) != 0);
795 // bEmpty==TRUE but ret!=0 would likely be some strange I/O error, but at
796 // least it's not a normal empty file, so we return FALSE in that case.
797 return (bEmpty && ret == 0);
801 ener_file_t open_enx(const char* fn, const char* mode)
804 gmx_enxnm_t* nms = nullptr;
805 int file_version = -1;
807 gmx_bool bWrongPrecision, bOK = TRUE;
808 struct ener_file* ef;
814 ef->fio = gmx_fio_open(fn, mode);
815 gmx_fio_setprecision(ef->fio, FALSE);
816 do_enxnms(ef, &nre, &nms);
818 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
821 gmx_file("Cannot read energy file header. Corrupt file?");
824 /* Now check whether this file is in single precision */
826 && ((fr->e_size && (fr->nre == nre)
827 && (nre * 4 * static_cast<long int>(sizeof(float)) == fr->e_size))))
829 fprintf(stderr, "Opened %s as single precision energy file\n", fn);
830 free_enxnms(nre, nms);
834 gmx_fio_rewind(ef->fio);
835 gmx_fio_setprecision(ef->fio, TRUE);
836 do_enxnms(ef, &nre, &nms);
837 do_eheader(ef, &file_version, fr, nre, &bWrongPrecision, &bOK);
840 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
843 if (((fr->e_size && (fr->nre == nre)
844 && (nre * 4 * static_cast<long int>(sizeof(double)) == fr->e_size))))
846 fprintf(stderr, "Opened %s as double precision energy file\n", fn);
852 gmx_fatal(FARGS, "File %s is empty", fn);
856 gmx_fatal(FARGS, "Energy file %s not recognized, maybe different CPU?", fn);
859 free_enxnms(nre, nms);
863 gmx_fio_rewind(ef->fio);
867 ef->fio = gmx_fio_open(fn, mode);
875 t_fileio* enx_file_pointer(const ener_file* ef)
880 static void convert_full_sums(ener_old_t* ener_old, t_enxframe* fr)
884 double esum_all, eav_all;
890 for (i = 0; i < fr->nre; i++)
892 if (fr->ener[i].e != 0)
896 if (fr->ener[i].esum != 0)
901 if (ne > 0 && ns == 0)
903 /* We do not have all energy sums */
908 /* Convert old full simulation sums to sums between energy frames */
909 nstep_all = fr->step - ener_old->first_step + 1;
910 if (fr->nsum > 1 && fr->nsum == nstep_all && ener_old->nsum_prev > 0)
912 /* Set the new sum length: the frame step difference */
913 fr->nsum = fr->step - ener_old->step_prev;
914 for (i = 0; i < fr->nre; i++)
916 esum_all = fr->ener[i].esum;
917 eav_all = fr->ener[i].eav;
918 fr->ener[i].esum = esum_all - ener_old->ener_prev[i].esum;
920 eav_all - ener_old->ener_prev[i].eav
921 - gmx::square(ener_old->ener_prev[i].esum / (nstep_all - fr->nsum) - esum_all / nstep_all)
922 * (nstep_all - fr->nsum) * nstep_all / static_cast<double>(fr->nsum);
923 ener_old->ener_prev[i].esum = esum_all;
924 ener_old->ener_prev[i].eav = eav_all;
926 ener_old->nsum_prev = nstep_all;
928 else if (fr->nsum > 0)
930 if (fr->nsum != nstep_all)
933 "\nWARNING: something is wrong with the energy sums, will not use exact "
935 ener_old->nsum_prev = 0;
939 ener_old->nsum_prev = nstep_all;
941 /* Copy all sums to ener_prev */
942 for (i = 0; i < fr->nre; i++)
944 ener_old->ener_prev[i].esum = fr->ener[i].esum;
945 ener_old->ener_prev[i].eav = fr->ener[i].eav;
949 ener_old->step_prev = fr->step;
952 gmx_bool do_enx(ener_file_t ef, t_enxframe* fr)
954 int file_version = -1;
956 gmx_bool bRead, bOK, bOK1, bSane;
957 real tmp1, tmp2, rdum;
961 bRead = gmx_fio_getread(ef->fio);
964 fr->e_size = fr->nre * sizeof(fr->ener[0].e) * 4;
965 /*d_size = fr->ndisre*(sizeof(real)*2);*/
968 if (!do_eheader(ef, &file_version, fr, -1, nullptr, &bOK))
972 fprintf(stderr, "\rLast energy frame read %d time %8.3f ", ef->framenr - 1,
978 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n",
984 gmx_file("Cannot write energy file header; maybe you are out of disk space?");
990 if ((ef->framenr < 20 || ef->framenr % 10 == 0) && (ef->framenr < 200 || ef->framenr % 100 == 0)
991 && (ef->framenr < 2000 || ef->framenr % 1000 == 0))
993 fprintf(stderr, "\rReading energy frame %6d time %8.3f ", ef->framenr, fr->t);
996 ef->frametime = fr->t;
998 /* Check sanity of this header */
1000 for (b = 0; b < fr->nblock; b++)
1002 bSane = bSane || (fr->block[b].nsub > 0);
1004 if (!((fr->step >= 0) && bSane) && bRead)
1006 fprintf(stderr, "\nWARNING: there may be something wrong with energy file %s\n",
1007 gmx_fio_getname(ef->fio));
1008 fprintf(stderr, "Found: step=%" PRId64 ", nre=%d, nblock=%d, time=%g.\n", fr->step, fr->nre,
1011 if (bRead && fr->nre > fr->e_alloc)
1013 srenew(fr->ener, fr->nre);
1014 for (i = fr->e_alloc; (i < fr->nre); i++)
1017 fr->ener[i].eav = 0;
1018 fr->ener[i].esum = 0;
1020 fr->e_alloc = fr->nre;
1023 for (i = 0; i < fr->nre; i++)
1025 bOK = bOK && gmx_fio_do_real(ef->fio, fr->ener[i].e);
1027 /* Do not store sums of length 1,
1028 * since this does not add information.
1030 if (file_version == 1 || (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: bOK1 = gmx_fio_ndo_int(ef->fio, sub->ival, sub->nr); break;
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);
1101 "Reading unknown block data type: this file is corrupted or from the "
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", ef->framenr - 1);
1121 fprintf(stderr, "\nWARNING: Incomplete energy frame: nr %d time %8.3f\n", 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, t_enxframe* fr)
1137 for (i = 0; i < nre; i++)
1139 if (std::strcmp(enm[i].name, name) == 0)
1141 return fr->ener[i].e;
1146 "Could not find energy term named '%s'. Either the energy file is from a different "
1147 "run or this state variable is not stored in the energy file. In the latter case "
1148 "(and if you did not modify the T/P-coupling setup), you can read the state in mdrun "
1149 "instead, by passing in a checkpoint file.",
1154 void get_enx_state(const char* fn, real t, const SimulationGroups& groups, t_inputrec* ir, t_state* state)
1156 /* Should match the names in mdebin.c */
1157 static const char* boxvel_nm[] = { "Box-Vel-XX", "Box-Vel-YY", "Box-Vel-ZZ",
1158 "Box-Vel-YX", "Box-Vel-ZX", "Box-Vel-ZY" };
1160 static const char* baro_nm[] = { "Barostat" };
1163 int ind0[] = { XX, YY, ZZ, YY, ZZ, ZZ };
1164 int ind1[] = { XX, YY, ZZ, XX, XX, YY };
1165 int nre, nfr, i, j, ni, npcoupl;
1168 gmx_enxnm_t* enm = nullptr;
1172 in = open_enx(fn, "r");
1173 do_enxnms(in, &nre, &enm);
1176 while ((nfr == 0 || fr->t != t) && do_enx(in, fr))
1181 fprintf(stderr, "\n");
1183 if (nfr == 0 || fr->t != t)
1185 gmx_fatal(FARGS, "Could not find frame with time %f in '%s'", t, fn);
1188 npcoupl = TRICLINIC(ir->compress) ? 6 : 3;
1189 if (ir->epc == epcPARRINELLORAHMAN)
1191 clear_mat(state->boxv);
1192 for (i = 0; i < npcoupl; i++)
1194 state->boxv[ind0[i]][ind1[i]] = find_energy(boxvel_nm[i], nre, enm, fr);
1196 fprintf(stderr, "\nREAD %d BOX VELOCITIES FROM %s\n\n", npcoupl, fn);
1199 if (ir->etc == etcNOSEHOOVER)
1205 for (i = 0; i < state->ngtc; i++)
1207 ni = groups.groups[SimulationAtomGroupType::TemperatureCoupling][i];
1208 bufi = *(groups.groupNames[ni]);
1209 for (j = 0; (j < state->nhchainlength); j++)
1211 if (inputrecNvtTrotter(ir))
1213 sprintf(cns, "-%d", j);
1215 sprintf(buf, "Xi%s-%s", cns, bufi);
1216 state->nosehoover_xi[i] = find_energy(buf, nre, enm, fr);
1217 sprintf(buf, "vXi%s-%s", cns, bufi);
1218 state->nosehoover_vxi[i] = find_energy(buf, nre, enm, fr);
1221 fprintf(stderr, "\nREAD %d NOSE-HOOVER Xi chains FROM %s\n\n", state->ngtc, fn);
1223 if (inputrecNptTrotter(ir) || inputrecNphTrotter(ir))
1225 for (i = 0; i < state->nnhpres; i++)
1227 bufi = baro_nm[0]; /* All barostat DOF's together for now */
1228 for (j = 0; (j < state->nhchainlength); j++)
1230 sprintf(buf, "Xi-%d-%s", j, bufi);
1231 state->nhpres_xi[i] = find_energy(buf, nre, enm, fr);
1232 sprintf(buf, "vXi-%d-%s", j, bufi);
1233 state->nhpres_vxi[i] = find_energy(buf, nre, enm, fr);
1236 fprintf(stderr, "\nREAD %d NOSE-HOOVER BAROSTAT Xi chains FROM %s\n\n", state->nnhpres, fn);
1240 free_enxnms(nre, enm);
1245 static real ener_tensor_diag(int n,
1260 d1 = tensi[i] / DIM;
1261 d2 = tensi[i] - d1 * DIM;
1263 /* Find the diagonal elements d1 and d2 */
1264 len = std::strlen(enm1[ind1[i]].name);
1268 for (j = 0; j < n; j++)
1270 if (tensi[j] >= 0 && std::strlen(enm1[ind1[j]].name) == len
1271 && std::strncmp(enm1[ind1[i]].name, enm1[ind1[j]].name, len - 2) == 0
1272 && (tensi[j] == d1 * DIM + d1 || tensi[j] == d2 * DIM + d2))
1274 prod1 *= fabs(e1[ind1[j]].e);
1275 prod2 *= fabs(e2[ind2[j]].e);
1282 return 0.5 * (std::sqrt(prod1) + std::sqrt(prod2));
1290 static gmx_bool enernm_equal(const char* nm1, const char* nm2)
1294 len1 = std::strlen(nm1);
1295 len2 = std::strlen(nm2);
1297 /* Remove " (bar)" at the end of a name */
1298 if (len1 > 6 && std::strcmp(nm1 + len1 - 6, " (bar)") == 0)
1302 if (len2 > 6 && std::strcmp(nm2 + len2 - 6, " (bar)") == 0)
1307 return (len1 == len2 && gmx_strncasecmp(nm1, nm2, len1) == 0);
1310 static void cmp_energies(FILE* fp,
1324 int *tensi, len, d1, d2;
1325 real ftol_i, abstol_i;
1327 snew(tensi, maxener);
1328 /* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
1329 for (i = 0; (i < maxener); i++)
1333 len = std::strlen(enm1[ii].name);
1334 if (len > 3 && enm1[ii].name[len - 3] == '-')
1336 d1 = enm1[ii].name[len - 2] - 'X';
1337 d2 = enm1[ii].name[len - 1] - 'X';
1338 if (d1 >= 0 && d1 < DIM && d2 >= 0 && d2 < DIM)
1340 tensi[i] = d1 * DIM + d2;
1345 for (i = 0; (i < maxener); i++)
1347 /* Check if this is an off-diagonal tensor element */
1348 if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8)
1350 /* Turn on the relative tolerance check (4 is maximum relative diff.) */
1352 /* Do the relative tolerance through an absolute tolerance times
1353 * the size of diagonal components of the tensor.
1355 abstol_i = ftol * ener_tensor_diag(nre, ind1, ind2, enm1, tensi, i, e1, e2);
1358 fprintf(debug, "tensor '%s' val %f diag %f\n", enm1[i].name, e1[i].e, abstol_i / ftol);
1362 /* We found a diagonal, we need to check with the minimum tolerance */
1363 abstol_i = std::min(abstol_i, abstol);
1367 /* We did not find a diagonal, ignore the relative tolerance check */
1376 if (!equal_real(e1[ind1[i]].e, e2[ind2[i]].e, ftol_i, abstol_i))
1378 fprintf(fp, "%-15s step %3d: %12g, step %3d: %12g\n", enm1[ind1[i]].name, step1,
1379 e1[ind1[i]].e, step2, e2[ind2[i]].e);
1387 static void cmp_disres(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1390 char bav[64], bt[64], bs[22];
1392 cmp_int(stdout, "ndisre", -1, fr1->ndisre, fr2->ndisre);
1393 if ((fr1->ndisre == fr2->ndisre) && (fr1->ndisre > 0))
1395 sprintf(bav, "step %s: disre rav", gmx_step_str(fr1->step, bs));
1396 sprintf(bt, "step %s: disre rt", gmx_step_str(fr1->step, bs));
1397 for (i = 0; (i < fr1->ndisre); i++)
1399 cmp_real(stdout, bav, i, fr1->disre_rm3tav[i], fr2->disre_rm3tav[i], ftol, abstol);
1400 cmp_real(stdout, bt, i, fr1->disre_rt[i], fr2->disre_rt[i], ftol, abstol);
1406 static void cmp_eblocks(t_enxframe* fr1, t_enxframe* fr2, real ftol, real abstol)
1409 char buf[64], bs[22];
1411 cmp_int(stdout, "nblock", -1, fr1->nblock, fr2->nblock);
1412 if ((fr1->nblock == fr2->nblock) && (fr1->nblock > 0))
1414 for (j = 0; (j < fr1->nblock); j++)
1416 t_enxblock *b1, *b2; /* convenience vars */
1418 b1 = &(fr1->block[j]);
1419 b2 = &(fr2->block[j]);
1421 sprintf(buf, "step %s: block[%d]", gmx_step_str(fr1->step, bs), j);
1422 cmp_int(stdout, buf, -1, b1->nsub, b2->nsub);
1423 cmp_int(stdout, buf, -1, b1->id, b2->id);
1425 if ((b1->nsub == b2->nsub) && (b1->id == b2->id))
1427 for (i = 0; i < b1->nsub; i++)
1429 t_enxsubblock *s1, *s2;
1434 cmp_int(stdout, buf, -1, static_cast<int>(s1->type), static_cast<int>(s2->type));
1435 cmp_int64(stdout, buf, s1->nr, s2->nr);
1437 if ((s1->type == s2->type) && (s1->nr == s2->nr))
1441 case xdr_datatype_float:
1442 for (k = 0; k < s1->nr; k++)
1444 cmp_float(stdout, buf, i, s1->fval[k], s2->fval[k], ftol, abstol);
1447 case xdr_datatype_double:
1448 for (k = 0; k < s1->nr; k++)
1450 cmp_double(stdout, buf, i, s1->dval[k], s2->dval[k], ftol, abstol);
1453 case xdr_datatype_int:
1454 for (k = 0; k < s1->nr; k++)
1456 cmp_int(stdout, buf, i, s1->ival[k], s2->ival[k]);
1459 case xdr_datatype_int64:
1460 for (k = 0; k < s1->nr; k++)
1462 cmp_int64(stdout, buf, s1->lval[k], s2->lval[k]);
1465 case xdr_datatype_char:
1466 for (k = 0; k < s1->nr; k++)
1468 cmp_uc(stdout, buf, i, s1->cval[k], s2->cval[k]);
1471 case xdr_datatype_string:
1472 for (k = 0; k < s1->nr; k++)
1474 cmp_str(stdout, buf, i, s1->sval[k], s2->sval[k]);
1477 default: gmx_incons("Unknown data type!!");
1486 void comp_enx(const char* fn1, const char* fn2, real ftol, real abstol, const char* lastener)
1488 int nre, nre1, nre2;
1489 ener_file_t in1, in2;
1490 int i, j, maxener, *ind1, *ind2, *have;
1491 gmx_enxnm_t *enm1 = nullptr, *enm2 = nullptr;
1492 t_enxframe * fr1, *fr2;
1495 fprintf(stdout, "comparing energy file %s and %s\n\n", fn1, fn2);
1497 in1 = open_enx(fn1, "r");
1498 in2 = open_enx(fn2, "r");
1499 do_enxnms(in1, &nre1, &enm1);
1500 do_enxnms(in2, &nre2, &enm2);
1503 fprintf(stdout, "There are %d and %d terms in the energy files\n\n", nre1, nre2);
1507 fprintf(stdout, "There are %d terms in the energy files\n\n", nre1);
1514 for (i = 0; i < nre1; i++)
1516 for (j = 0; j < nre2; j++)
1518 if (enernm_equal(enm1[i].name, enm2[j].name))
1527 if (nre == 0 || ind1[nre - 1] != i)
1529 cmp_str(stdout, "enm", i, enm1[i].name, "-");
1532 for (i = 0; i < nre2; i++)
1536 cmp_str(stdout, "enm", i, "-", enm2[i].name);
1541 for (i = 0; i < nre; i++)
1543 if ((lastener != nullptr) && (std::strstr(enm1[i].name, lastener) != nullptr))
1550 fprintf(stdout, "There are %d terms to compare in the energy files\n\n", maxener);
1552 for (i = 0; i < maxener; i++)
1554 cmp_str(stdout, "unit", i, enm1[ind1[i]].unit, enm2[ind2[i]].unit);
1561 b1 = do_enx(in1, fr1);
1562 b2 = do_enx(in2, fr2);
1565 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn2, fn1);
1569 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn1, fn2);
1571 else if (!b1 && !b2)
1573 fprintf(stdout, "\nFiles read successfully\n");
1577 cmp_real(stdout, "t", -1, fr1->t, fr2->t, ftol, abstol);
1578 cmp_int(stdout, "step", -1, fr1->step, fr2->step);
1579 /* We don't want to print the nre mismatch for every frame */
1580 /* cmp_int(stdout,"nre",-1,fr1->nre,fr2->nre); */
1581 if ((fr1->nre >= nre) && (fr2->nre >= nre))
1583 cmp_energies(stdout, fr1->step, fr1->step, fr1->ener, fr2->ener, enm1, ftol, abstol,
1584 nre, ind1, ind2, maxener);
1586 /*cmp_disres(fr1,fr2,ftol,abstol);*/
1587 cmp_eblocks(fr1, fr2, ftol, abstol);