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37 /* This file is completely threadsafe - keep it that way! */
47 #include "gromacs/fileio/enxio.h"
48 #include "gromacs/fileio/tpxio.h"
49 #include "gromacs/fileio/trxio.h"
50 #include "gromacs/legacyheaders/macros.h"
51 #include "gromacs/legacyheaders/names.h"
52 #include "gromacs/legacyheaders/txtdump.h"
53 #include "gromacs/topology/mtop_util.h"
54 #include "gromacs/utility/cstringutil.h"
55 #include "gromacs/utility/fatalerror.h"
56 #include "gromacs/utility/futil.h"
57 #include "gromacs/utility/smalloc.h"
59 static void cmp_int(FILE *fp, const char *s, int index, int i1, int i2)
65 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
69 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
74 static void cmp_int64(FILE *fp, const char *s, gmx_int64_t i1, gmx_int64_t i2)
78 fprintf(fp, "%s (", s);
79 fprintf(fp, "%" GMX_PRId64, i1);
81 fprintf(fp, "%" GMX_PRId64, i2);
86 static void cmp_us(FILE *fp, const char *s, int index, unsigned short i1, unsigned short i2)
92 fprintf(fp, "%s[%d] (%hu - %hu)\n", s, index, i1, i2);
96 fprintf(fp, "%s (%hu - %hu)\n", s, i1, i2);
101 static void cmp_uc(FILE *fp, const char *s, int index, unsigned char i1, unsigned char i2)
107 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
111 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
116 static gmx_bool cmp_bool(FILE *fp, const char *s, int index, gmx_bool b1, gmx_bool b2)
138 fprintf(fp, "%s[%d] (%s - %s)\n", s, index,
139 bool_names[b1], bool_names[b2]);
143 fprintf(fp, "%s (%s - %s)\n", s,
144 bool_names[b1], bool_names[b2]);
150 static void cmp_str(FILE *fp, const char *s, int index,
151 const char *s1, const char *s2)
153 if (std::strcmp(s1, s2) != 0)
157 fprintf(fp, "%s[%d] (%s - %s)\n", s, index, s1, s2);
161 fprintf(fp, "%s (%s - %s)\n", s, s1, s2);
166 static gmx_bool equal_real(real i1, real i2, real ftol, real abstol)
168 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
171 static gmx_bool equal_float(float i1, float i2, float ftol, float abstol)
173 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
176 static gmx_bool equal_double(double i1, double i2, real ftol, real abstol)
178 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
182 cmp_real(FILE *fp, const char *s, int index, real i1, real i2, real ftol, real abstol)
184 if (!equal_real(i1, i2, ftol, abstol))
188 fprintf(fp, "%s[%2d] (%e - %e)\n", s, index, i1, i2);
192 fprintf(fp, "%s (%e - %e)\n", s, i1, i2);
198 cmp_float(FILE *fp, const char *s, int index, float i1, float i2, float ftol, float abstol)
200 if (!equal_float(i1, i2, ftol, abstol))
204 fprintf(fp, "%s[%2d] (%e - %e)\n", s, index, i1, i2);
208 fprintf(fp, "%s (%e - %e)\n", s, i1, i2);
216 cmp_double(FILE *fp, const char *s, int index, double i1, double i2, double ftol, double abstol)
218 if (!equal_double(i1, i2, ftol, abstol))
222 fprintf(fp, "%s[%2d] (%16.9e - %16.9e)\n", s, index, i1, i2);
226 fprintf(fp, "%s (%16.9e - %16.9e)\n", s, i1, i2);
231 static void cmp_rvec(FILE *fp, const char *s, int index, rvec i1, rvec i2, real ftol, real abstol)
233 if (!equal_real(i1[XX], i2[XX], ftol, abstol) ||
234 !equal_real(i1[YY], i2[YY], ftol, abstol) ||
235 !equal_real(i1[ZZ], i2[ZZ], ftol, abstol))
239 fprintf(fp, "%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
240 s, index, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
244 fprintf(fp, "%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
245 s, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
250 static void cmp_ivec(FILE *fp, const char *s, int index, ivec i1, ivec i2)
252 if ((i1[XX] != i2[XX]) || (i1[YY] != i2[YY]) || (i1[ZZ] != i2[ZZ]))
256 fprintf(fp, "%s[%5d] (%8d,%8d,%8d - %8d,%8d,%8d)\n", s, index,
257 i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
261 fprintf(fp, "%s (%8d,%8d,%8d - %8d,%8d,%8d)\n", s,
262 i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
267 static void cmp_ilist(FILE *fp, int ftype, t_ilist *il1, t_ilist *il2)
272 fprintf(fp, "comparing ilist %s\n", interaction_function[ftype].name);
273 sprintf(buf, "%s->nr", interaction_function[ftype].name);
274 cmp_int(fp, buf, -1, il1->nr, il2->nr);
275 sprintf(buf, "%s->iatoms", interaction_function[ftype].name);
276 if (((il1->nr > 0) && (!il1->iatoms)) ||
277 ((il2->nr > 0) && (!il2->iatoms)) ||
278 ((il1->nr != il2->nr)))
280 fprintf(fp, "Comparing radically different topologies - %s is different\n",
285 for (i = 0; (i < il1->nr); i++)
287 cmp_int(fp, buf, i, il1->iatoms[i], il2->iatoms[i]);
292 void cmp_iparm(FILE *fp, const char *s, t_functype ft,
293 t_iparams ip1, t_iparams ip2, real ftol, real abstol)
299 for (i = 0; i < MAXFORCEPARAM && !bDiff; i++)
301 bDiff = !equal_real(ip1.generic.buf[i], ip2.generic.buf[i], ftol, abstol);
305 fprintf(fp, "%s1: ", s);
306 pr_iparams(fp, ft, &ip1);
307 fprintf(fp, "%s2: ", s);
308 pr_iparams(fp, ft, &ip2);
312 void cmp_iparm_AB(FILE *fp, const char *s, t_functype ft, t_iparams ip1, real ftol, real abstol)
314 int nrfpA, nrfpB, p0, i;
317 /* Normally the first parameter is perturbable */
319 nrfpA = interaction_function[ft].nrfpA;
320 nrfpB = interaction_function[ft].nrfpB;
325 else if (interaction_function[ft].flags & IF_TABULATED)
327 /* For tabulated interactions only the second parameter is perturbable */
332 for (i = 0; i < nrfpB && !bDiff; i++)
334 bDiff = !equal_real(ip1.generic.buf[p0+i], ip1.generic.buf[nrfpA+i], ftol, abstol);
338 fprintf(fp, "%s: ", s);
339 pr_iparams(fp, ft, &ip1);
343 static void cmp_idef(FILE *fp, t_idef *id1, t_idef *id2, real ftol, real abstol)
346 char buf1[64], buf2[64];
348 fprintf(fp, "comparing idef\n");
351 cmp_int(fp, "idef->ntypes", -1, id1->ntypes, id2->ntypes);
352 cmp_int(fp, "idef->atnr", -1, id1->atnr, id2->atnr);
353 for (i = 0; (i < std::min(id1->ntypes, id2->ntypes)); i++)
355 sprintf(buf1, "idef->functype[%d]", i);
356 sprintf(buf2, "idef->iparam[%d]", i);
357 cmp_int(fp, buf1, i, (int)id1->functype[i], (int)id2->functype[i]);
358 cmp_iparm(fp, buf2, id1->functype[i],
359 id1->iparams[i], id2->iparams[i], ftol, abstol);
361 cmp_real(fp, "fudgeQQ", -1, id1->fudgeQQ, id2->fudgeQQ, ftol, abstol);
362 for (i = 0; (i < F_NRE); i++)
364 cmp_ilist(fp, i, &(id1->il[i]), &(id2->il[i]));
369 for (i = 0; (i < id1->ntypes); i++)
371 cmp_iparm_AB(fp, "idef->iparam", id1->functype[i], id1->iparams[i], ftol, abstol);
376 static void cmp_block(FILE *fp, t_block *b1, t_block *b2, const char *s)
380 fprintf(fp, "comparing block %s\n", s);
381 sprintf(buf, "%s.nr", s);
382 cmp_int(fp, buf, -1, b1->nr, b2->nr);
385 static void cmp_blocka(FILE *fp, t_blocka *b1, t_blocka *b2, const char *s)
389 fprintf(fp, "comparing blocka %s\n", s);
390 sprintf(buf, "%s.nr", s);
391 cmp_int(fp, buf, -1, b1->nr, b2->nr);
392 sprintf(buf, "%s.nra", s);
393 cmp_int(fp, buf, -1, b1->nra, b2->nra);
396 static void cmp_atom(FILE *fp, int index, t_atom *a1, t_atom *a2, real ftol, real abstol)
400 cmp_us(fp, "atom.type", index, a1->type, a2->type);
401 cmp_us(fp, "atom.ptype", index, a1->ptype, a2->ptype);
402 cmp_int(fp, "atom.resind", index, a1->resind, a2->resind);
403 cmp_int(fp, "atom.atomnumber", index, a1->atomnumber, a2->atomnumber);
404 cmp_real(fp, "atom.m", index, a1->m, a2->m, ftol, abstol);
405 cmp_real(fp, "atom.q", index, a1->q, a2->q, ftol, abstol);
406 cmp_us(fp, "atom.typeB", index, a1->typeB, a2->typeB);
407 cmp_real(fp, "atom.mB", index, a1->mB, a2->mB, ftol, abstol);
408 cmp_real(fp, "atom.qB", index, a1->qB, a2->qB, ftol, abstol);
412 cmp_us(fp, "atom.type", index, a1->type, a1->typeB);
413 cmp_real(fp, "atom.m", index, a1->m, a1->mB, ftol, abstol);
414 cmp_real(fp, "atom.q", index, a1->q, a1->qB, ftol, abstol);
418 static void cmp_atoms(FILE *fp, t_atoms *a1, t_atoms *a2, real ftol, real abstol)
422 fprintf(fp, "comparing atoms\n");
426 cmp_int(fp, "atoms->nr", -1, a1->nr, a2->nr);
427 for (i = 0; (i < a1->nr); i++)
429 cmp_atom(fp, i, &(a1->atom[i]), &(a2->atom[i]), ftol, abstol);
434 for (i = 0; (i < a1->nr); i++)
436 cmp_atom(fp, i, &(a1->atom[i]), NULL, ftol, abstol);
441 static void cmp_top(FILE *fp, t_topology *t1, t_topology *t2, real ftol, real abstol)
443 fprintf(fp, "comparing top\n");
446 cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol);
447 cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
448 cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
449 cmp_block(fp, &t1->mols, &t2->mols, "mols");
450 cmp_bool(fp, "bIntermolecularInteractions", -1, t1->bIntermolecularInteractions, t2->bIntermolecularInteractions);
451 cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
455 cmp_idef(fp, &(t1->idef), NULL, ftol, abstol);
456 cmp_atoms(fp, &(t1->atoms), NULL, ftol, abstol);
460 static void cmp_groups(FILE *fp, gmx_groups_t *g0, gmx_groups_t *g1,
461 int natoms0, int natoms1)
466 fprintf(fp, "comparing groups\n");
468 for (i = 0; i < egcNR; i++)
470 sprintf(buf, "grps[%d].nr", i);
471 cmp_int(fp, buf, -1, g0->grps[i].nr, g1->grps[i].nr);
472 if (g0->grps[i].nr == g1->grps[i].nr)
474 for (j = 0; j < g0->grps[i].nr; j++)
476 sprintf(buf, "grps[%d].name[%d]", i, j);
478 *g0->grpname[g0->grps[i].nm_ind[j]],
479 *g1->grpname[g1->grps[i].nm_ind[j]]);
482 cmp_int(fp, "ngrpnr", i, g0->ngrpnr[i], g1->ngrpnr[i]);
483 if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
484 (g0->grpnr[i] != NULL || g1->grpnr[i] != NULL))
486 for (j = 0; j < natoms0; j++)
488 cmp_int(fp, gtypes[i], j, ggrpnr(g0, i, j), ggrpnr(g1, i, j));
492 /* We have compared the names in the groups lists,
493 * so we can skip the grpname list comparison.
497 static void cmp_rvecs(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
498 gmx_bool bRMSD, real ftol, real abstol)
506 for (i = 0; (i < n); i++)
508 for (m = 0; m < DIM; m++)
510 d = x1[i][m] - x2[i][m];
514 fprintf(fp, "%s RMSD %g\n", title, std::sqrt(ssd/n));
518 for (i = 0; (i < n); i++)
520 cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol);
526 /* Similar to cmp_rvecs, but this routine scales the allowed absolute tolerance
527 * by the RMS of the force components of x1.
529 static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
530 real ftol, real abstol)
534 double ave_x1, rms_x1;
536 /* It is tricky to compare real values, in particular forces that
537 * are sums of lots of terms where the final value might be close to 0.0.
538 * To get a reference magnitude we calculate the RMS value of each
539 * component in x1, and then set the allowed absolute tolerance to the
540 * relative tolerance times this RMS magnitude.
543 for (i = 0; i < n; i++)
545 for (m = 0; m < DIM; m++)
553 for (i = 0; (i < n); i++)
555 for (m = 0; m < DIM; m++)
557 d = x1[i][m] - ave_x1;
561 rms_x1 = std::sqrt(rms_x1/(DIM*n));
562 /* And now do the actual comparision with a hopefully realistic abstol. */
563 for (i = 0; (i < n); i++)
565 cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol*rms_x1);
569 static void cmp_grpopts(FILE *fp, t_grpopts *opt1, t_grpopts *opt2, real ftol, real abstol)
572 char buf1[256], buf2[256];
574 cmp_int(fp, "inputrec->grpopts.ngtc", -1, opt1->ngtc, opt2->ngtc);
575 cmp_int(fp, "inputrec->grpopts.ngacc", -1, opt1->ngacc, opt2->ngacc);
576 cmp_int(fp, "inputrec->grpopts.ngfrz", -1, opt1->ngfrz, opt2->ngfrz);
577 cmp_int(fp, "inputrec->grpopts.ngener", -1, opt1->ngener, opt2->ngener);
578 for (i = 0; (i < std::min(opt1->ngtc, opt2->ngtc)); i++)
580 cmp_real(fp, "inputrec->grpopts.nrdf", i, opt1->nrdf[i], opt2->nrdf[i], ftol, abstol);
581 cmp_real(fp, "inputrec->grpopts.ref_t", i, opt1->ref_t[i], opt2->ref_t[i], ftol, abstol);
582 cmp_real(fp, "inputrec->grpopts.tau_t", i, opt1->tau_t[i], opt2->tau_t[i], ftol, abstol);
583 cmp_int(fp, "inputrec->grpopts.annealing", i, opt1->annealing[i], opt2->annealing[i]);
584 cmp_int(fp, "inputrec->grpopts.anneal_npoints", i,
585 opt1->anneal_npoints[i], opt2->anneal_npoints[i]);
586 if (opt1->anneal_npoints[i] == opt2->anneal_npoints[i])
588 sprintf(buf1, "inputrec->grpopts.anneal_time[%d]", i);
589 sprintf(buf2, "inputrec->grpopts.anneal_temp[%d]", i);
590 for (j = 0; j < opt1->anneal_npoints[i]; j++)
592 cmp_real(fp, buf1, j, opt1->anneal_time[i][j], opt2->anneal_time[i][j], ftol, abstol);
593 cmp_real(fp, buf2, j, opt1->anneal_temp[i][j], opt2->anneal_temp[i][j], ftol, abstol);
597 if (opt1->ngener == opt2->ngener)
599 for (i = 0; i < opt1->ngener; i++)
601 for (j = i; j < opt1->ngener; j++)
603 sprintf(buf1, "inputrec->grpopts.egp_flags[%d]", i);
605 opt1->egp_flags[opt1->ngener*i+j],
606 opt2->egp_flags[opt1->ngener*i+j]);
610 for (i = 0; (i < std::min(opt1->ngacc, opt2->ngacc)); i++)
612 cmp_rvec(fp, "inputrec->grpopts.acc", i, opt1->acc[i], opt2->acc[i], ftol, abstol);
614 for (i = 0; (i < std::min(opt1->ngfrz, opt2->ngfrz)); i++)
616 cmp_ivec(fp, "inputrec->grpopts.nFreeze", i, opt1->nFreeze[i], opt2->nFreeze[i]);
620 static void cmp_cosines(FILE *fp, const char *s, t_cosines c1[DIM], t_cosines c2[DIM], real ftol, real abstol)
625 for (m = 0; (m < DIM); m++)
627 sprintf(buf, "inputrec->%s[%d]", s, m);
628 cmp_int(fp, buf, 0, c1->n, c2->n);
629 for (i = 0; (i < std::min(c1->n, c2->n)); i++)
631 cmp_real(fp, buf, i, c1->a[i], c2->a[i], ftol, abstol);
632 cmp_real(fp, buf, i, c1->phi[i], c2->phi[i], ftol, abstol);
636 static void cmp_adress(FILE *fp, t_adress *ad1, t_adress *ad2,
637 real ftol, real abstol)
639 cmp_int(fp, "ir->adress->type", -1, ad1->type, ad2->type);
640 cmp_real(fp, "ir->adress->const_wf", -1, ad1->const_wf, ad2->const_wf, ftol, abstol);
641 cmp_real(fp, "ir->adress->ex_width", -1, ad1->ex_width, ad2->ex_width, ftol, abstol);
642 cmp_real(fp, "ir->adress->hy_width", -1, ad1->hy_width, ad2->hy_width, ftol, abstol);
643 cmp_int(fp, "ir->adress->icor", -1, ad1->icor, ad2->icor);
644 cmp_int(fp, "ir->adress->site", -1, ad1->site, ad2->site);
645 cmp_rvec(fp, "ir->adress->refs", -1, ad1->refs, ad2->refs, ftol, abstol);
646 cmp_real(fp, "ir->adress->ex_forcecap", -1, ad1->ex_forcecap, ad2->ex_forcecap, ftol, abstol);
649 static void cmp_pull(FILE *fp)
651 fprintf(fp, "WARNING: Both files use COM pulling, but comparing of the pull struct is not implemented (yet). The pull parameters could be the same or different.\n");
654 static void cmp_simtempvals(FILE *fp, t_simtemp *simtemp1, t_simtemp *simtemp2, int n_lambda, real ftol, real abstol)
657 cmp_int(fp, "inputrec->simtempvals->eSimTempScale", -1, simtemp1->eSimTempScale, simtemp2->eSimTempScale);
658 cmp_real(fp, "inputrec->simtempvals->simtemp_high", -1, simtemp1->simtemp_high, simtemp2->simtemp_high, ftol, abstol);
659 cmp_real(fp, "inputrec->simtempvals->simtemp_low", -1, simtemp1->simtemp_low, simtemp2->simtemp_low, ftol, abstol);
660 for (i = 0; i < n_lambda; i++)
662 cmp_real(fp, "inputrec->simtempvals->temperatures", -1, simtemp1->temperatures[i], simtemp2->temperatures[i], ftol, abstol);
666 static void cmp_expandedvals(FILE *fp, t_expanded *expand1, t_expanded *expand2, int n_lambda, real ftol, real abstol)
670 cmp_bool(fp, "inputrec->fepvals->bInit_weights", -1, expand1->bInit_weights, expand2->bInit_weights);
671 cmp_bool(fp, "inputrec->fepvals->bWLoneovert", -1, expand1->bWLoneovert, expand2->bWLoneovert);
673 for (i = 0; i < n_lambda; i++)
675 cmp_real(fp, "inputrec->expandedvals->init_lambda_weights", -1,
676 expand1->init_lambda_weights[i], expand2->init_lambda_weights[i], ftol, abstol);
679 cmp_int(fp, "inputrec->expandedvals->lambda-stats", -1, expand1->elamstats, expand2->elamstats);
680 cmp_int(fp, "inputrec->expandedvals->lambda-mc-move", -1, expand1->elmcmove, expand2->elmcmove);
681 cmp_int(fp, "inputrec->expandedvals->lmc-repeats", -1, expand1->lmc_repeats, expand2->lmc_repeats);
682 cmp_int(fp, "inputrec->expandedvals->lmc-gibbsdelta", -1, expand1->gibbsdeltalam, expand2->gibbsdeltalam);
683 cmp_int(fp, "inputrec->expandedvals->lmc-forced-nstart", -1, expand1->lmc_forced_nstart, expand2->lmc_forced_nstart);
684 cmp_int(fp, "inputrec->expandedvals->lambda-weights-equil", -1, expand1->elmceq, expand2->elmceq);
685 cmp_int(fp, "inputrec->expandedvals->,weight-equil-number-all-lambda", -1, expand1->equil_n_at_lam, expand2->equil_n_at_lam);
686 cmp_int(fp, "inputrec->expandedvals->weight-equil-number-samples", -1, expand1->equil_samples, expand2->equil_samples);
687 cmp_int(fp, "inputrec->expandedvals->weight-equil-number-steps", -1, expand1->equil_steps, expand2->equil_steps);
688 cmp_real(fp, "inputrec->expandedvals->weight-equil-wl-delta", -1, expand1->equil_wl_delta, expand2->equil_wl_delta, ftol, abstol);
689 cmp_real(fp, "inputrec->expandedvals->weight-equil-count-ratio", -1, expand1->equil_ratio, expand2->equil_ratio, ftol, abstol);
690 cmp_bool(fp, "inputrec->expandedvals->symmetrized-transition-matrix", -1, expand1->bSymmetrizedTMatrix, expand2->bSymmetrizedTMatrix);
691 cmp_int(fp, "inputrec->expandedvals->nstTij", -1, expand1->nstTij, expand2->nstTij);
692 cmp_int(fp, "inputrec->expandedvals->mininum-var-min", -1, expand1->minvarmin, expand2->minvarmin); /*default is reasonable */
693 cmp_int(fp, "inputrec->expandedvals->weight-c-range", -1, expand1->c_range, expand2->c_range); /* default is just C=0 */
694 cmp_real(fp, "inputrec->expandedvals->wl-scale", -1, expand1->wl_scale, expand2->wl_scale, ftol, abstol);
695 cmp_real(fp, "inputrec->expandedvals->init-wl-delta", -1, expand1->init_wl_delta, expand2->init_wl_delta, ftol, abstol);
696 cmp_real(fp, "inputrec->expandedvals->wl-ratio", -1, expand1->wl_ratio, expand2->wl_ratio, ftol, abstol);
697 cmp_int(fp, "inputrec->expandedvals->nstexpanded", -1, expand1->nstexpanded, expand2->nstexpanded);
698 cmp_int(fp, "inputrec->expandedvals->lmc-seed", -1, expand1->lmc_seed, expand2->lmc_seed);
699 cmp_real(fp, "inputrec->expandedvals->mc-temperature", -1, expand1->mc_temp, expand2->mc_temp, ftol, abstol);
702 static void cmp_fepvals(FILE *fp, t_lambda *fep1, t_lambda *fep2, real ftol, real abstol)
705 cmp_int(fp, "inputrec->nstdhdl", -1, fep1->nstdhdl, fep2->nstdhdl);
706 cmp_double(fp, "inputrec->fepvals->init_fep_state", -1, fep1->init_fep_state, fep2->init_fep_state, ftol, abstol);
707 cmp_double(fp, "inputrec->fepvals->delta_lambda", -1, fep1->delta_lambda, fep2->delta_lambda, ftol, abstol);
708 cmp_int(fp, "inputrec->fepvals->n_lambda", -1, fep1->n_lambda, fep2->n_lambda);
709 for (i = 0; i < efptNR; i++)
711 for (j = 0; j < std::min(fep1->n_lambda, fep2->n_lambda); j++)
713 cmp_double(fp, "inputrec->fepvals->all_lambda", -1, fep1->all_lambda[i][j], fep2->all_lambda[i][j], ftol, abstol);
716 cmp_int(fp, "inputrec->fepvals->lambda_neighbors", 1, fep1->lambda_neighbors,
717 fep2->lambda_neighbors);
718 cmp_real(fp, "inputrec->fepvals->sc_alpha", -1, fep1->sc_alpha, fep2->sc_alpha, ftol, abstol);
719 cmp_int(fp, "inputrec->fepvals->sc_power", -1, fep1->sc_power, fep2->sc_power);
720 cmp_real(fp, "inputrec->fepvals->sc_r_power", -1, fep1->sc_r_power, fep2->sc_r_power, ftol, abstol);
721 cmp_real(fp, "inputrec->fepvals->sc_sigma", -1, fep1->sc_sigma, fep2->sc_sigma, ftol, abstol);
722 cmp_int(fp, "inputrec->fepvals->edHdLPrintEnergy", -1, fep1->edHdLPrintEnergy, fep1->edHdLPrintEnergy);
723 cmp_bool(fp, "inputrec->fepvals->bScCoul", -1, fep1->bScCoul, fep1->bScCoul);
724 cmp_int(fp, "inputrec->separate_dhdl_file", -1, fep1->separate_dhdl_file, fep2->separate_dhdl_file);
725 cmp_int(fp, "inputrec->dhdl_derivatives", -1, fep1->dhdl_derivatives, fep2->dhdl_derivatives);
726 cmp_int(fp, "inputrec->dh_hist_size", -1, fep1->dh_hist_size, fep2->dh_hist_size);
727 cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol);
730 static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol, real abstol)
732 fprintf(fp, "comparing inputrec\n");
734 /* gcc 2.96 doesnt like these defines at all, but issues a huge list
735 * of warnings. Maybe it will change in future versions, but for the
736 * moment I've spelled them out instead. /EL 000820
737 * #define CIB(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
738 * #define CII(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
739 * #define CIR(s) cmp_real(fp,"inputrec->"#s,0,ir1->##s,ir2->##s,ftol)
741 cmp_int(fp, "inputrec->eI", -1, ir1->eI, ir2->eI);
742 cmp_int64(fp, "inputrec->nsteps", ir1->nsteps, ir2->nsteps);
743 cmp_int64(fp, "inputrec->init_step", ir1->init_step, ir2->init_step);
744 cmp_int(fp, "inputrec->simulation_part", -1, ir1->simulation_part, ir2->simulation_part);
745 cmp_int(fp, "inputrec->ePBC", -1, ir1->ePBC, ir2->ePBC);
746 cmp_int(fp, "inputrec->bPeriodicMols", -1, ir1->bPeriodicMols, ir2->bPeriodicMols);
747 cmp_int(fp, "inputrec->cutoff_scheme", -1, ir1->cutoff_scheme, ir2->cutoff_scheme);
748 cmp_int(fp, "inputrec->ns_type", -1, ir1->ns_type, ir2->ns_type);
749 cmp_int(fp, "inputrec->nstlist", -1, ir1->nstlist, ir2->nstlist);
750 cmp_int(fp, "inputrec->nstcomm", -1, ir1->nstcomm, ir2->nstcomm);
751 cmp_int(fp, "inputrec->comm_mode", -1, ir1->comm_mode, ir2->comm_mode);
752 cmp_int(fp, "inputrec->nstlog", -1, ir1->nstlog, ir2->nstlog);
753 cmp_int(fp, "inputrec->nstxout", -1, ir1->nstxout, ir2->nstxout);
754 cmp_int(fp, "inputrec->nstvout", -1, ir1->nstvout, ir2->nstvout);
755 cmp_int(fp, "inputrec->nstfout", -1, ir1->nstfout, ir2->nstfout);
756 cmp_int(fp, "inputrec->nstcalcenergy", -1, ir1->nstcalcenergy, ir2->nstcalcenergy);
757 cmp_int(fp, "inputrec->nstenergy", -1, ir1->nstenergy, ir2->nstenergy);
758 cmp_int(fp, "inputrec->nstxout_compressed", -1, ir1->nstxout_compressed, ir2->nstxout_compressed);
759 cmp_double(fp, "inputrec->init_t", -1, ir1->init_t, ir2->init_t, ftol, abstol);
760 cmp_double(fp, "inputrec->delta_t", -1, ir1->delta_t, ir2->delta_t, ftol, abstol);
761 cmp_real(fp, "inputrec->x_compression_precision", -1, ir1->x_compression_precision, ir2->x_compression_precision, ftol, abstol);
762 cmp_real(fp, "inputrec->fourierspacing", -1, ir1->fourier_spacing, ir2->fourier_spacing, ftol, abstol);
763 cmp_int(fp, "inputrec->nkx", -1, ir1->nkx, ir2->nkx);
764 cmp_int(fp, "inputrec->nky", -1, ir1->nky, ir2->nky);
765 cmp_int(fp, "inputrec->nkz", -1, ir1->nkz, ir2->nkz);
766 cmp_int(fp, "inputrec->pme_order", -1, ir1->pme_order, ir2->pme_order);
767 cmp_real(fp, "inputrec->ewald_rtol", -1, ir1->ewald_rtol, ir2->ewald_rtol, ftol, abstol);
768 cmp_int(fp, "inputrec->ewald_geometry", -1, ir1->ewald_geometry, ir2->ewald_geometry);
769 cmp_real(fp, "inputrec->epsilon_surface", -1, ir1->epsilon_surface, ir2->epsilon_surface, ftol, abstol);
770 cmp_int(fp, "inputrec->bContinuation", -1, ir1->bContinuation, ir2->bContinuation);
771 cmp_int(fp, "inputrec->bShakeSOR", -1, ir1->bShakeSOR, ir2->bShakeSOR);
772 cmp_int(fp, "inputrec->etc", -1, ir1->etc, ir2->etc);
773 cmp_int(fp, "inputrec->bPrintNHChains", -1, ir1->bPrintNHChains, ir2->bPrintNHChains);
774 cmp_int(fp, "inputrec->epc", -1, ir1->epc, ir2->epc);
775 cmp_int(fp, "inputrec->epct", -1, ir1->epct, ir2->epct);
776 cmp_real(fp, "inputrec->tau_p", -1, ir1->tau_p, ir2->tau_p, ftol, abstol);
777 cmp_rvec(fp, "inputrec->ref_p(x)", -1, ir1->ref_p[XX], ir2->ref_p[XX], ftol, abstol);
778 cmp_rvec(fp, "inputrec->ref_p(y)", -1, ir1->ref_p[YY], ir2->ref_p[YY], ftol, abstol);
779 cmp_rvec(fp, "inputrec->ref_p(z)", -1, ir1->ref_p[ZZ], ir2->ref_p[ZZ], ftol, abstol);
780 cmp_rvec(fp, "inputrec->compress(x)", -1, ir1->compress[XX], ir2->compress[XX], ftol, abstol);
781 cmp_rvec(fp, "inputrec->compress(y)", -1, ir1->compress[YY], ir2->compress[YY], ftol, abstol);
782 cmp_rvec(fp, "inputrec->compress(z)", -1, ir1->compress[ZZ], ir2->compress[ZZ], ftol, abstol);
783 cmp_int(fp, "refcoord_scaling", -1, ir1->refcoord_scaling, ir2->refcoord_scaling);
784 cmp_rvec(fp, "inputrec->posres_com", -1, ir1->posres_com, ir2->posres_com, ftol, abstol);
785 cmp_rvec(fp, "inputrec->posres_comB", -1, ir1->posres_comB, ir2->posres_comB, ftol, abstol);
786 cmp_real(fp, "inputrec->verletbuf_tol", -1, ir1->verletbuf_tol, ir2->verletbuf_tol, ftol, abstol);
787 cmp_real(fp, "inputrec->rlist", -1, ir1->rlist, ir2->rlist, ftol, abstol);
788 cmp_real(fp, "inputrec->rlistlong", -1, ir1->rlistlong, ir2->rlistlong, ftol, abstol);
789 cmp_int(fp, "inputrec->nstcalclr", -1, ir1->nstcalclr, ir2->nstcalclr);
790 cmp_real(fp, "inputrec->rtpi", -1, ir1->rtpi, ir2->rtpi, ftol, abstol);
791 cmp_int(fp, "inputrec->coulombtype", -1, ir1->coulombtype, ir2->coulombtype);
792 cmp_int(fp, "inputrec->coulomb_modifier", -1, ir1->coulomb_modifier, ir2->coulomb_modifier);
793 cmp_real(fp, "inputrec->rcoulomb_switch", -1, ir1->rcoulomb_switch, ir2->rcoulomb_switch, ftol, abstol);
794 cmp_real(fp, "inputrec->rcoulomb", -1, ir1->rcoulomb, ir2->rcoulomb, ftol, abstol);
795 cmp_int(fp, "inputrec->vdwtype", -1, ir1->vdwtype, ir2->vdwtype);
796 cmp_int(fp, "inputrec->vdw_modifier", -1, ir1->vdw_modifier, ir2->vdw_modifier); cmp_real(fp, "inputrec->rvdw_switch", -1, ir1->rvdw_switch, ir2->rvdw_switch, ftol, abstol);
797 cmp_real(fp, "inputrec->rvdw", -1, ir1->rvdw, ir2->rvdw, ftol, abstol);
798 cmp_real(fp, "inputrec->epsilon_r", -1, ir1->epsilon_r, ir2->epsilon_r, ftol, abstol);
799 cmp_real(fp, "inputrec->epsilon_rf", -1, ir1->epsilon_rf, ir2->epsilon_rf, ftol, abstol);
800 cmp_real(fp, "inputrec->tabext", -1, ir1->tabext, ir2->tabext, ftol, abstol);
801 cmp_int(fp, "inputrec->implicit_solvent", -1, ir1->implicit_solvent, ir2->implicit_solvent);
802 cmp_int(fp, "inputrec->gb_algorithm", -1, ir1->gb_algorithm, ir2->gb_algorithm);
803 cmp_int(fp, "inputrec->nstgbradii", -1, ir1->nstgbradii, ir2->nstgbradii);
804 cmp_real(fp, "inputrec->rgbradii", -1, ir1->rgbradii, ir2->rgbradii, ftol, abstol);
805 cmp_real(fp, "inputrec->gb_saltconc", -1, ir1->gb_saltconc, ir2->gb_saltconc, ftol, abstol);
806 cmp_real(fp, "inputrec->gb_epsilon_solvent", -1, ir1->gb_epsilon_solvent, ir2->gb_epsilon_solvent, ftol, abstol);
807 cmp_real(fp, "inputrec->gb_obc_alpha", -1, ir1->gb_obc_alpha, ir2->gb_obc_alpha, ftol, abstol);
808 cmp_real(fp, "inputrec->gb_obc_beta", -1, ir1->gb_obc_beta, ir2->gb_obc_beta, ftol, abstol);
809 cmp_real(fp, "inputrec->gb_obc_gamma", -1, ir1->gb_obc_gamma, ir2->gb_obc_gamma, ftol, abstol);
810 cmp_real(fp, "inputrec->gb_dielectric_offset", -1, ir1->gb_dielectric_offset, ir2->gb_dielectric_offset, ftol, abstol);
811 cmp_int(fp, "inputrec->sa_algorithm", -1, ir1->sa_algorithm, ir2->sa_algorithm);
812 cmp_real(fp, "inputrec->sa_surface_tension", -1, ir1->sa_surface_tension, ir2->sa_surface_tension, ftol, abstol);
814 cmp_int(fp, "inputrec->eDispCorr", -1, ir1->eDispCorr, ir2->eDispCorr);
815 cmp_real(fp, "inputrec->shake_tol", -1, ir1->shake_tol, ir2->shake_tol, ftol, abstol);
816 cmp_int(fp, "inputrec->efep", -1, ir1->efep, ir2->efep);
817 cmp_fepvals(fp, ir1->fepvals, ir2->fepvals, ftol, abstol);
818 cmp_int(fp, "inputrec->bSimTemp", -1, ir1->bSimTemp, ir2->bSimTemp);
819 if ((ir1->bSimTemp == ir2->bSimTemp) && (ir1->bSimTemp))
821 cmp_simtempvals(fp, ir1->simtempvals, ir2->simtempvals, std::min(ir1->fepvals->n_lambda, ir2->fepvals->n_lambda), ftol, abstol);
823 cmp_int(fp, "inputrec->bExpanded", -1, ir1->bExpanded, ir2->bExpanded);
824 if ((ir1->bExpanded == ir2->bExpanded) && (ir1->bExpanded))
826 cmp_expandedvals(fp, ir1->expandedvals, ir2->expandedvals, std::min(ir1->fepvals->n_lambda, ir2->fepvals->n_lambda), ftol, abstol);
828 cmp_int(fp, "inputrec->nwall", -1, ir1->nwall, ir2->nwall);
829 cmp_int(fp, "inputrec->wall_type", -1, ir1->wall_type, ir2->wall_type);
830 cmp_int(fp, "inputrec->wall_atomtype[0]", -1, ir1->wall_atomtype[0], ir2->wall_atomtype[0]);
831 cmp_int(fp, "inputrec->wall_atomtype[1]", -1, ir1->wall_atomtype[1], ir2->wall_atomtype[1]);
832 cmp_real(fp, "inputrec->wall_density[0]", -1, ir1->wall_density[0], ir2->wall_density[0], ftol, abstol);
833 cmp_real(fp, "inputrec->wall_density[1]", -1, ir1->wall_density[1], ir2->wall_density[1], ftol, abstol);
834 cmp_real(fp, "inputrec->wall_ewald_zfac", -1, ir1->wall_ewald_zfac, ir2->wall_ewald_zfac, ftol, abstol);
836 cmp_bool(fp, "inputrec->bPull", -1, ir1->bPull, ir2->bPull);
837 if (ir1->bPull && ir2->bPull)
842 cmp_int(fp, "inputrec->eDisre", -1, ir1->eDisre, ir2->eDisre);
843 cmp_real(fp, "inputrec->dr_fc", -1, ir1->dr_fc, ir2->dr_fc, ftol, abstol);
844 cmp_int(fp, "inputrec->eDisreWeighting", -1, ir1->eDisreWeighting, ir2->eDisreWeighting);
845 cmp_int(fp, "inputrec->bDisreMixed", -1, ir1->bDisreMixed, ir2->bDisreMixed);
846 cmp_int(fp, "inputrec->nstdisreout", -1, ir1->nstdisreout, ir2->nstdisreout);
847 cmp_real(fp, "inputrec->dr_tau", -1, ir1->dr_tau, ir2->dr_tau, ftol, abstol);
848 cmp_real(fp, "inputrec->orires_fc", -1, ir1->orires_fc, ir2->orires_fc, ftol, abstol);
849 cmp_real(fp, "inputrec->orires_tau", -1, ir1->orires_tau, ir2->orires_tau, ftol, abstol);
850 cmp_int(fp, "inputrec->nstorireout", -1, ir1->nstorireout, ir2->nstorireout);
851 cmp_real(fp, "inputrec->em_stepsize", -1, ir1->em_stepsize, ir2->em_stepsize, ftol, abstol);
852 cmp_real(fp, "inputrec->em_tol", -1, ir1->em_tol, ir2->em_tol, ftol, abstol);
853 cmp_int(fp, "inputrec->niter", -1, ir1->niter, ir2->niter);
854 cmp_real(fp, "inputrec->fc_stepsize", -1, ir1->fc_stepsize, ir2->fc_stepsize, ftol, abstol);
855 cmp_int(fp, "inputrec->nstcgsteep", -1, ir1->nstcgsteep, ir2->nstcgsteep);
856 cmp_int(fp, "inputrec->nbfgscorr", 0, ir1->nbfgscorr, ir2->nbfgscorr);
857 cmp_int(fp, "inputrec->eConstrAlg", -1, ir1->eConstrAlg, ir2->eConstrAlg);
858 cmp_int(fp, "inputrec->nProjOrder", -1, ir1->nProjOrder, ir2->nProjOrder);
859 cmp_real(fp, "inputrec->LincsWarnAngle", -1, ir1->LincsWarnAngle, ir2->LincsWarnAngle, ftol, abstol);
860 cmp_int(fp, "inputrec->nLincsIter", -1, ir1->nLincsIter, ir2->nLincsIter);
861 cmp_real(fp, "inputrec->bd_fric", -1, ir1->bd_fric, ir2->bd_fric, ftol, abstol);
862 cmp_int64(fp, "inputrec->ld_seed", ir1->ld_seed, ir2->ld_seed);
863 cmp_real(fp, "inputrec->cos_accel", -1, ir1->cos_accel, ir2->cos_accel, ftol, abstol);
864 cmp_rvec(fp, "inputrec->deform(a)", -1, ir1->deform[XX], ir2->deform[XX], ftol, abstol);
865 cmp_rvec(fp, "inputrec->deform(b)", -1, ir1->deform[YY], ir2->deform[YY], ftol, abstol);
866 cmp_rvec(fp, "inputrec->deform(c)", -1, ir1->deform[ZZ], ir2->deform[ZZ], ftol, abstol);
869 cmp_bool(fp, "ir->bAdress->type", -1, ir1->bAdress, ir2->bAdress);
870 if (ir1->bAdress && ir2->bAdress)
872 cmp_adress(fp, ir1->adress, ir2->adress, ftol, abstol);
875 cmp_int(fp, "inputrec->userint1", -1, ir1->userint1, ir2->userint1);
876 cmp_int(fp, "inputrec->userint2", -1, ir1->userint2, ir2->userint2);
877 cmp_int(fp, "inputrec->userint3", -1, ir1->userint3, ir2->userint3);
878 cmp_int(fp, "inputrec->userint4", -1, ir1->userint4, ir2->userint4);
879 cmp_real(fp, "inputrec->userreal1", -1, ir1->userreal1, ir2->userreal1, ftol, abstol);
880 cmp_real(fp, "inputrec->userreal2", -1, ir1->userreal2, ir2->userreal2, ftol, abstol);
881 cmp_real(fp, "inputrec->userreal3", -1, ir1->userreal3, ir2->userreal3, ftol, abstol);
882 cmp_real(fp, "inputrec->userreal4", -1, ir1->userreal4, ir2->userreal4, ftol, abstol);
883 cmp_grpopts(fp, &(ir1->opts), &(ir2->opts), ftol, abstol);
884 cmp_cosines(fp, "ex", ir1->ex, ir2->ex, ftol, abstol);
885 cmp_cosines(fp, "et", ir1->et, ir2->et, ftol, abstol);
888 static void comp_pull_AB(FILE *fp, pull_params_t *pull, real ftol, real abstol)
892 for (i = 0; i < pull->ncoord; i++)
894 fprintf(fp, "comparing pull coord %d\n", i);
895 cmp_real(fp, "pull-coord->k", -1, pull->coord[i].k, pull->coord[i].kB, ftol, abstol);
899 static void comp_state(t_state *st1, t_state *st2,
900 gmx_bool bRMSD, real ftol, real abstol)
904 fprintf(stdout, "comparing flags\n");
905 cmp_int(stdout, "flags", -1, st1->flags, st2->flags);
906 fprintf(stdout, "comparing box\n");
907 cmp_rvecs(stdout, "box", DIM, st1->box, st2->box, FALSE, ftol, abstol);
908 fprintf(stdout, "comparing box_rel\n");
909 cmp_rvecs(stdout, "box_rel", DIM, st1->box_rel, st2->box_rel, FALSE, ftol, abstol);
910 fprintf(stdout, "comparing boxv\n");
911 cmp_rvecs(stdout, "boxv", DIM, st1->boxv, st2->boxv, FALSE, ftol, abstol);
912 if (st1->flags & (1<<estSVIR_PREV))
914 fprintf(stdout, "comparing shake vir_prev\n");
915 cmp_rvecs_rmstol(stdout, "svir_prev", DIM, st1->svir_prev, st2->svir_prev, ftol, abstol);
917 if (st1->flags & (1<<estFVIR_PREV))
919 fprintf(stdout, "comparing force vir_prev\n");
920 cmp_rvecs_rmstol(stdout, "fvir_prev", DIM, st1->fvir_prev, st2->fvir_prev, ftol, abstol);
922 if (st1->flags & (1<<estPRES_PREV))
924 fprintf(stdout, "comparing prev_pres\n");
925 cmp_rvecs_rmstol(stdout, "pres_prev", DIM, st1->pres_prev, st2->pres_prev, ftol, abstol);
927 cmp_int(stdout, "ngtc", -1, st1->ngtc, st2->ngtc);
928 cmp_int(stdout, "nhchainlength", -1, st1->nhchainlength, st2->nhchainlength);
929 if (st1->ngtc == st2->ngtc && st1->nhchainlength == st2->nhchainlength)
931 for (i = 0; i < st1->ngtc; i++)
933 nc = i*st1->nhchainlength;
934 for (j = 0; j < nc; j++)
936 cmp_real(stdout, "nosehoover_xi",
937 i, st1->nosehoover_xi[nc+j], st2->nosehoover_xi[nc+j], ftol, abstol);
941 cmp_int(stdout, "nnhpres", -1, st1->nnhpres, st2->nnhpres);
942 if (st1->nnhpres == st2->nnhpres && st1->nhchainlength == st2->nhchainlength)
944 for (i = 0; i < st1->nnhpres; i++)
946 nc = i*st1->nhchainlength;
947 for (j = 0; j < nc; j++)
949 cmp_real(stdout, "nosehoover_xi",
950 i, st1->nhpres_xi[nc+j], st2->nhpres_xi[nc+j], ftol, abstol);
955 cmp_int(stdout, "natoms", -1, st1->natoms, st2->natoms);
956 if (st1->natoms == st2->natoms)
958 if ((st1->flags & (1<<estX)) && (st2->flags & (1<<estX)))
960 fprintf(stdout, "comparing x\n");
961 cmp_rvecs(stdout, "x", st1->natoms, st1->x, st2->x, bRMSD, ftol, abstol);
963 if ((st1->flags & (1<<estV)) && (st2->flags & (1<<estV)))
965 fprintf(stdout, "comparing v\n");
966 cmp_rvecs(stdout, "v", st1->natoms, st1->v, st2->v, bRMSD, ftol, abstol);
971 void comp_tpx(const char *fn1, const char *fn2,
972 gmx_bool bRMSD, real ftol, real abstol)
983 for (i = 0; i < (fn2 ? 2 : 1); i++)
985 read_tpx_state(ff[i], &(ir[i]), &state[i], NULL, &(mtop[i]));
989 cmp_inputrec(stdout, &ir[0], &ir[1], ftol, abstol);
990 /* Convert gmx_mtop_t to t_topology.
991 * We should implement direct mtop comparison,
992 * but it might be useful to keep t_topology comparison as an option.
994 top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
995 top[1] = gmx_mtop_t_to_t_topology(&mtop[1]);
996 cmp_top(stdout, &top[0], &top[1], ftol, abstol);
997 cmp_groups(stdout, &mtop[0].groups, &mtop[1].groups,
998 mtop[0].natoms, mtop[1].natoms);
999 comp_state(&state[0], &state[1], bRMSD, ftol, abstol);
1003 if (ir[0].efep == efepNO)
1005 fprintf(stdout, "inputrec->efep = %s\n", efep_names[ir[0].efep]);
1011 comp_pull_AB(stdout, ir->pull, ftol, abstol);
1013 /* Convert gmx_mtop_t to t_topology.
1014 * We should implement direct mtop comparison,
1015 * but it might be useful to keep t_topology comparison as an option.
1017 top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
1018 cmp_top(stdout, &top[0], NULL, ftol, abstol);
1023 void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
1024 gmx_bool bRMSD, real ftol, real abstol)
1027 cmp_int(fp, "flags", -1, fr1->flags, fr2->flags);
1028 cmp_int(fp, "not_ok", -1, fr1->not_ok, fr2->not_ok);
1029 cmp_int(fp, "natoms", -1, fr1->natoms, fr2->natoms);
1030 cmp_real(fp, "t0", -1, fr1->t0, fr2->t0, ftol, abstol);
1031 if (cmp_bool(fp, "bTitle", -1, fr1->bTitle, fr2->bTitle))
1033 cmp_str(fp, "title", -1, fr1->title, fr2->title);
1035 if (cmp_bool(fp, "bStep", -1, fr1->bStep, fr2->bStep))
1037 cmp_int(fp, "step", -1, fr1->step, fr2->step);
1039 cmp_int(fp, "step", -1, fr1->step, fr2->step);
1040 if (cmp_bool(fp, "bTime", -1, fr1->bTime, fr2->bTime))
1042 cmp_real(fp, "time", -1, fr1->time, fr2->time, ftol, abstol);
1044 if (cmp_bool(fp, "bLambda", -1, fr1->bLambda, fr2->bLambda))
1046 cmp_real(fp, "lambda", -1, fr1->lambda, fr2->lambda, ftol, abstol);
1048 if (cmp_bool(fp, "bAtoms", -1, fr1->bAtoms, fr2->bAtoms))
1050 cmp_atoms(fp, fr1->atoms, fr2->atoms, ftol, abstol);
1052 if (cmp_bool(fp, "bPrec", -1, fr1->bPrec, fr2->bPrec))
1054 cmp_real(fp, "prec", -1, fr1->prec, fr2->prec, ftol, abstol);
1056 if (cmp_bool(fp, "bX", -1, fr1->bX, fr2->bX))
1058 cmp_rvecs(fp, "x", std::min(fr1->natoms, fr2->natoms), fr1->x, fr2->x, bRMSD, ftol, abstol);
1060 if (cmp_bool(fp, "bV", -1, fr1->bV, fr2->bV))
1062 cmp_rvecs(fp, "v", std::min(fr1->natoms, fr2->natoms), fr1->v, fr2->v, bRMSD, ftol, abstol);
1064 if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
1068 cmp_rvecs(fp, "f", std::min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, bRMSD, ftol, abstol);
1072 cmp_rvecs_rmstol(fp, "f", std::min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
1075 if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
1077 cmp_rvecs(fp, "box", 3, fr1->box, fr2->box, FALSE, ftol, abstol);
1081 void comp_trx(const output_env_t oenv, const char *fn1, const char *fn2,
1082 gmx_bool bRMSD, real ftol, real abstol)
1087 t_trxstatus *status[2];
1092 fprintf(stderr, "Comparing trajectory files %s and %s\n", fn1, fn2);
1093 for (i = 0; i < 2; i++)
1095 b[i] = read_first_frame(oenv, &status[i], fn[i], &fr[i], TRX_READ_X|TRX_READ_V|TRX_READ_F);
1102 comp_frame(stdout, &(fr[0]), &(fr[1]), bRMSD, ftol, abstol);
1104 for (i = 0; i < 2; i++)
1106 b[i] = read_next_frame(oenv, status[i], &fr[i]);
1109 while (b[0] && b[1]);
1111 for (i = 0; i < 2; i++)
1113 if (b[i] && !b[1-i])
1115 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn[1-i], fn[i]);
1117 close_trj(status[i]);
1122 fprintf(stdout, "\nBoth files read correctly\n");
1126 static real ener_tensor_diag(int n, int *ind1, int *ind2,
1129 t_energy e1[], t_energy e2[])
1138 d2 = tensi[i] - d1*DIM;
1140 /* Find the diagonal elements d1 and d2 */
1141 len = std::strlen(enm1[ind1[i]].name);
1145 for (j = 0; j < n; j++)
1147 if (tensi[j] >= 0 &&
1148 std::strlen(enm1[ind1[j]].name) == len &&
1149 std::strncmp(enm1[ind1[i]].name, enm1[ind1[j]].name, len-2) == 0 &&
1150 (tensi[j] == d1*DIM+d1 || tensi[j] == d2*DIM+d2))
1152 prod1 *= fabs(e1[ind1[j]].e);
1153 prod2 *= fabs(e2[ind2[j]].e);
1160 return 0.5*(std::sqrt(prod1) + std::sqrt(prod2));
1168 static gmx_bool enernm_equal(const char *nm1, const char *nm2)
1172 len1 = std::strlen(nm1);
1173 len2 = std::strlen(nm2);
1175 /* Remove " (bar)" at the end of a name */
1176 if (len1 > 6 && std::strcmp(nm1+len1-6, " (bar)") == 0)
1180 if (len2 > 6 && std::strcmp(nm2+len2-6, " (bar)") == 0)
1185 return (len1 == len2 && gmx_strncasecmp(nm1, nm2, len1) == 0);
1188 static void cmp_energies(FILE *fp, int step1, int step2,
1189 t_energy e1[], t_energy e2[],
1191 real ftol, real abstol,
1192 int nre, int *ind1, int *ind2, int maxener)
1195 int *tensi, len, d1, d2;
1196 real ftol_i, abstol_i;
1198 snew(tensi, maxener);
1199 /* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
1200 for (i = 0; (i < maxener); i++)
1204 len = std::strlen(enm1[ii].name);
1205 if (len > 3 && enm1[ii].name[len-3] == '-')
1207 d1 = enm1[ii].name[len-2] - 'X';
1208 d2 = enm1[ii].name[len-1] - 'X';
1209 if (d1 >= 0 && d1 < DIM &&
1210 d2 >= 0 && d2 < DIM)
1212 tensi[i] = d1*DIM + d2;
1217 for (i = 0; (i < maxener); i++)
1219 /* Check if this is an off-diagonal tensor element */
1220 if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8)
1222 /* Turn on the relative tolerance check (4 is maximum relative diff.) */
1224 /* Do the relative tolerance through an absolute tolerance times
1225 * the size of diagonal components of the tensor.
1227 abstol_i = ftol*ener_tensor_diag(nre, ind1, ind2, enm1, tensi, i, e1, e2);
1230 fprintf(debug, "tensor '%s' val %f diag %f\n",
1231 enm1[i].name, e1[i].e, abstol_i/ftol);
1235 /* We found a diagonal, we need to check with the minimum tolerance */
1236 abstol_i = std::min(abstol_i, abstol);
1240 /* We did not find a diagonal, ignore the relative tolerance check */
1249 if (!equal_real(e1[ind1[i]].e, e2[ind2[i]].e, ftol_i, abstol_i))
1251 fprintf(fp, "%-15s step %3d: %12g, step %3d: %12g\n",
1253 step1, e1[ind1[i]].e,
1254 step2, e2[ind2[i]].e);
1262 static void cmp_disres(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1265 char bav[64], bt[64], bs[22];
1267 cmp_int(stdout, "ndisre", -1, fr1->ndisre, fr2->ndisre);
1268 if ((fr1->ndisre == fr2->ndisre) && (fr1->ndisre > 0))
1270 sprintf(bav, "step %s: disre rav", gmx_step_str(fr1->step, bs));
1271 sprintf(bt, "step %s: disre rt", gmx_step_str(fr1->step, bs));
1272 for (i = 0; (i < fr1->ndisre); i++)
1274 cmp_real(stdout, bav, i, fr1->disre_rm3tav[i], fr2->disre_rm3tav[i], ftol, abstol);
1275 cmp_real(stdout, bt, i, fr1->disre_rt[i], fr2->disre_rt[i], ftol, abstol);
1281 static void cmp_eblocks(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1284 char buf[64], bs[22];
1286 cmp_int(stdout, "nblock", -1, fr1->nblock, fr2->nblock);
1287 if ((fr1->nblock == fr2->nblock) && (fr1->nblock > 0))
1289 for (j = 0; (j < fr1->nblock); j++)
1291 t_enxblock *b1, *b2; /* convenience vars */
1293 b1 = &(fr1->block[j]);
1294 b2 = &(fr2->block[j]);
1296 sprintf(buf, "step %s: block[%d]", gmx_step_str(fr1->step, bs), j);
1297 cmp_int(stdout, buf, -1, b1->nsub, b2->nsub);
1298 cmp_int(stdout, buf, -1, b1->id, b2->id);
1300 if ( (b1->nsub == b2->nsub) && (b1->id == b2->id) )
1302 for (i = 0; i < b1->nsub; i++)
1304 t_enxsubblock *s1, *s2;
1309 cmp_int(stdout, buf, -1, (int)s1->type, (int)s2->type);
1310 cmp_int64(stdout, buf, s1->nr, s2->nr);
1312 if ((s1->type == s2->type) && (s1->nr == s2->nr))
1316 case xdr_datatype_float:
1317 for (k = 0; k < s1->nr; k++)
1319 cmp_float(stdout, buf, i,
1320 s1->fval[k], s2->fval[k],
1324 case xdr_datatype_double:
1325 for (k = 0; k < s1->nr; k++)
1327 cmp_double(stdout, buf, i,
1328 s1->dval[k], s2->dval[k],
1332 case xdr_datatype_int:
1333 for (k = 0; k < s1->nr; k++)
1335 cmp_int(stdout, buf, i,
1336 s1->ival[k], s2->ival[k]);
1339 case xdr_datatype_int64:
1340 for (k = 0; k < s1->nr; k++)
1342 cmp_int64(stdout, buf,
1343 s1->lval[k], s2->lval[k]);
1346 case xdr_datatype_char:
1347 for (k = 0; k < s1->nr; k++)
1349 cmp_uc(stdout, buf, i,
1350 s1->cval[k], s2->cval[k]);
1353 case xdr_datatype_string:
1354 for (k = 0; k < s1->nr; k++)
1356 cmp_str(stdout, buf, i,
1357 s1->sval[k], s2->sval[k]);
1361 gmx_incons("Unknown data type!!");
1370 void comp_enx(const char *fn1, const char *fn2, real ftol, real abstol, const char *lastener)
1372 int nre, nre1, nre2;
1373 ener_file_t in1, in2;
1374 int i, j, maxener, *ind1, *ind2, *have;
1375 gmx_enxnm_t *enm1 = NULL, *enm2 = NULL;
1376 t_enxframe *fr1, *fr2;
1379 fprintf(stdout, "comparing energy file %s and %s\n\n", fn1, fn2);
1381 in1 = open_enx(fn1, "r");
1382 in2 = open_enx(fn2, "r");
1383 do_enxnms(in1, &nre1, &enm1);
1384 do_enxnms(in2, &nre2, &enm2);
1387 fprintf(stdout, "There are %d and %d terms in the energy files\n\n",
1392 fprintf(stdout, "There are %d terms in the energy files\n\n", nre1);
1399 for (i = 0; i < nre1; i++)
1401 for (j = 0; j < nre2; j++)
1403 if (enernm_equal(enm1[i].name, enm2[j].name))
1412 if (nre == 0 || ind1[nre-1] != i)
1414 cmp_str(stdout, "enm", i, enm1[i].name, "-");
1417 for (i = 0; i < nre2; i++)
1421 cmp_str(stdout, "enm", i, "-", enm2[i].name);
1426 for (i = 0; i < nre; i++)
1428 if ((lastener != NULL) && (std::strstr(enm1[i].name, lastener) != NULL))
1435 fprintf(stdout, "There are %d terms to compare in the energy files\n\n",
1438 for (i = 0; i < maxener; i++)
1440 cmp_str(stdout, "unit", i, enm1[ind1[i]].unit, enm2[ind2[i]].unit);
1447 b1 = do_enx(in1, fr1);
1448 b2 = do_enx(in2, fr2);
1451 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn2, fn1);
1455 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn1, fn2);
1457 else if (!b1 && !b2)
1459 fprintf(stdout, "\nFiles read successfully\n");
1463 cmp_real(stdout, "t", -1, fr1->t, fr2->t, ftol, abstol);
1464 cmp_int(stdout, "step", -1, fr1->step, fr2->step);
1465 /* We don't want to print the nre mismatch for every frame */
1466 /* cmp_int(stdout,"nre",-1,fr1->nre,fr2->nre); */
1467 if ((fr1->nre >= nre) && (fr2->nre >= nre))
1469 cmp_energies(stdout, fr1->step, fr1->step, fr1->ener, fr2->ener,
1470 enm1, ftol, abstol, nre, ind1, ind2, maxener);
1472 /*cmp_disres(fr1,fr2,ftol,abstol);*/
1473 cmp_eblocks(fr1, fr2, ftol, abstol);