2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2004, The GROMACS development team.
6 * Copyright (c) 2013, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
37 /* This file is completely threadsafe - keep it that way! */
48 #include "gromacs/fileio/futil.h"
52 #include "gmx_fatal.h"
54 #include "gromacs/fileio/tpxio.h"
55 #include "gromacs/fileio/trxio.h"
56 #include "gromacs/fileio/enxio.h"
57 #include "mtop_util.h"
60 static void cmp_int(FILE *fp, const char *s, int index, int i1, int i2)
66 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
70 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
75 static void cmp_gmx_large_int(FILE *fp, const char *s, gmx_large_int_t i1, gmx_large_int_t i2)
79 fprintf(fp, "%s (", s);
80 fprintf(fp, gmx_large_int_pfmt, i1);
82 fprintf(fp, gmx_large_int_pfmt, i2);
87 static void cmp_us(FILE *fp, const char *s, int index, unsigned short i1, unsigned short i2)
93 fprintf(fp, "%s[%d] (%u - %u)\n", s, index, i1, i2);
97 fprintf(fp, "%s (%u - %u)\n", s, i1, i2);
102 static void cmp_uc(FILE *fp, const char *s, int index, unsigned char i1, unsigned char i2)
108 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
112 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
117 static gmx_bool cmp_bool(FILE *fp, const char *s, int index, gmx_bool b1, gmx_bool b2)
139 fprintf(fp, "%s[%d] (%s - %s)\n", s, index,
140 bool_names[b1], bool_names[b2]);
144 fprintf(fp, "%s (%s - %s)\n", s,
145 bool_names[b1], bool_names[b2]);
151 static void cmp_str(FILE *fp, const char *s, int index,
152 const char *s1, const char *s2)
154 if (strcmp(s1, s2) != 0)
158 fprintf(fp, "%s[%d] (%s - %s)\n", s, index, s1, s2);
162 fprintf(fp, "%s (%s - %s)\n", s, s1, s2);
167 static gmx_bool equal_real(real i1, real i2, real ftol, real abstol)
169 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
172 static gmx_bool equal_float(float i1, float i2, float ftol, float abstol)
174 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
177 static gmx_bool equal_double(double i1, double i2, real ftol, real abstol)
179 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
183 cmp_real(FILE *fp, const char *s, int index, real i1, real i2, real ftol, real abstol)
185 if (!equal_real(i1, i2, ftol, abstol))
189 fprintf(fp, "%s[%2d] (%e - %e)\n", s, index, i1, i2);
193 fprintf(fp, "%s (%e - %e)\n", s, i1, i2);
199 cmp_float(FILE *fp, const char *s, int index, float i1, float i2, float ftol, float abstol)
201 if (!equal_float(i1, i2, ftol, abstol))
205 fprintf(fp, "%s[%2d] (%e - %e)\n", s, index, i1, i2);
209 fprintf(fp, "%s (%e - %e)\n", s, i1, i2);
217 cmp_double(FILE *fp, const char *s, int index, double i1, double i2, double ftol, double abstol)
219 if (!equal_double(i1, i2, ftol, abstol))
223 fprintf(fp, "%s[%2d] (%16.9e - %16.9e)\n", s, index, i1, i2);
227 fprintf(fp, "%s (%16.9e - %16.9e)\n", s, i1, i2);
232 static void cmp_rvec(FILE *fp, const char *s, int index, rvec i1, rvec i2, real ftol, real abstol)
234 if (!equal_real(i1[XX], i2[XX], ftol, abstol) ||
235 !equal_real(i1[YY], i2[YY], ftol, abstol) ||
236 !equal_real(i1[ZZ], i2[ZZ], ftol, abstol))
240 fprintf(fp, "%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
241 s, index, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
245 fprintf(fp, "%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
246 s, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
251 static void cmp_ivec(FILE *fp, const char *s, int index, ivec i1, ivec i2)
253 if ((i1[XX] != i2[XX]) || (i1[YY] != i2[YY]) || (i1[ZZ] != i2[ZZ]))
257 fprintf(fp, "%s[%5d] (%8d,%8d,%8d - %8d,%8d,%8d)\n", s, index,
258 i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
262 fprintf(fp, "%s (%8d,%8d,%8d - %8d,%8d,%8d)\n", s,
263 i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
268 static void cmp_ilist(FILE *fp, int ftype, t_ilist *il1, t_ilist *il2)
273 fprintf(fp, "comparing ilist %s\n", interaction_function[ftype].name);
274 sprintf(buf, "%s->nr", interaction_function[ftype].name);
275 cmp_int(fp, buf, -1, il1->nr, il2->nr);
276 sprintf(buf, "%s->iatoms", interaction_function[ftype].name);
277 if (((il1->nr > 0) && (!il1->iatoms)) ||
278 ((il2->nr > 0) && (!il2->iatoms)) ||
279 ((il1->nr != il2->nr)))
281 fprintf(fp, "Comparing radically different topologies - %s is different\n",
286 for (i = 0; (i < il1->nr); i++)
288 cmp_int(fp, buf, i, il1->iatoms[i], il2->iatoms[i]);
293 void cmp_iparm(FILE *fp, const char *s, t_functype ft,
294 t_iparams ip1, t_iparams ip2, real ftol, real abstol)
300 for (i = 0; i < MAXFORCEPARAM && !bDiff; i++)
302 bDiff = !equal_real(ip1.generic.buf[i], ip2.generic.buf[i], ftol, abstol);
306 fprintf(fp, "%s1: ", s);
307 pr_iparams(fp, ft, &ip1);
308 fprintf(fp, "%s2: ", s);
309 pr_iparams(fp, ft, &ip2);
313 void cmp_iparm_AB(FILE *fp, const char *s, t_functype ft, t_iparams ip1, real ftol, real abstol)
315 int nrfpA, nrfpB, p0, i;
318 /* Normally the first parameter is perturbable */
320 nrfpA = interaction_function[ft].nrfpA;
321 nrfpB = interaction_function[ft].nrfpB;
326 else if (interaction_function[ft].flags & IF_TABULATED)
328 /* For tabulated interactions only the second parameter is perturbable */
333 for (i = 0; i < nrfpB && !bDiff; i++)
335 bDiff = !equal_real(ip1.generic.buf[p0+i], ip1.generic.buf[nrfpA+i], ftol, abstol);
339 fprintf(fp, "%s: ", s);
340 pr_iparams(fp, ft, &ip1);
344 static void cmp_idef(FILE *fp, t_idef *id1, t_idef *id2, real ftol, real abstol)
347 char buf1[64], buf2[64];
349 fprintf(fp, "comparing idef\n");
352 cmp_int(fp, "idef->ntypes", -1, id1->ntypes, id2->ntypes);
353 cmp_int(fp, "idef->atnr", -1, id1->atnr, id2->atnr);
354 for (i = 0; (i < id1->ntypes); i++)
356 sprintf(buf1, "idef->functype[%d]", i);
357 sprintf(buf2, "idef->iparam[%d]", i);
358 cmp_int(fp, buf1, i, (int)id1->functype[i], (int)id2->functype[i]);
359 cmp_iparm(fp, buf2, id1->functype[i],
360 id1->iparams[i], id2->iparams[i], ftol, abstol);
362 cmp_real(fp, "fudgeQQ", -1, id1->fudgeQQ, id2->fudgeQQ, ftol, abstol);
363 for (i = 0; (i < F_NRE); i++)
365 cmp_ilist(fp, i, &(id1->il[i]), &(id2->il[i]));
370 for (i = 0; (i < id1->ntypes); i++)
372 cmp_iparm_AB(fp, "idef->iparam", id1->functype[i], id1->iparams[i], ftol, abstol);
377 static void cmp_block(FILE *fp, t_block *b1, t_block *b2, const char *s)
382 fprintf(fp, "comparing block %s\n", s);
383 sprintf(buf, "%s.nr", s);
384 cmp_int(fp, buf, -1, b1->nr, b2->nr);
387 static void cmp_blocka(FILE *fp, t_blocka *b1, t_blocka *b2, const char *s)
392 fprintf(fp, "comparing blocka %s\n", s);
393 sprintf(buf, "%s.nr", s);
394 cmp_int(fp, buf, -1, b1->nr, b2->nr);
395 sprintf(buf, "%s.nra", s);
396 cmp_int(fp, buf, -1, b1->nra, b2->nra);
399 static void cmp_atom(FILE *fp, int index, t_atom *a1, t_atom *a2, real ftol, real abstol)
406 cmp_us(fp, "atom.type", index, a1->type, a2->type);
407 cmp_us(fp, "atom.ptype", index, a1->ptype, a2->ptype);
408 cmp_int(fp, "atom.resind", index, a1->resind, a2->resind);
409 cmp_int(fp, "atom.atomnumber", index, a1->atomnumber, a2->atomnumber);
410 cmp_real(fp, "atom.m", index, a1->m, a2->m, ftol, abstol);
411 cmp_real(fp, "atom.q", index, a1->q, a2->q, ftol, abstol);
412 cmp_us(fp, "atom.typeB", index, a1->typeB, a2->typeB);
413 cmp_real(fp, "atom.mB", index, a1->mB, a2->mB, ftol, abstol);
414 cmp_real(fp, "atom.qB", index, a1->qB, a2->qB, ftol, abstol);
418 cmp_us(fp, "atom.type", index, a1->type, a1->typeB);
419 cmp_real(fp, "atom.m", index, a1->m, a1->mB, ftol, abstol);
420 cmp_real(fp, "atom.q", index, a1->q, a1->qB, ftol, abstol);
424 static void cmp_atoms(FILE *fp, t_atoms *a1, t_atoms *a2, real ftol, real abstol)
428 fprintf(fp, "comparing atoms\n");
432 cmp_int(fp, "atoms->nr", -1, a1->nr, a2->nr);
433 for (i = 0; (i < a1->nr); i++)
435 cmp_atom(fp, i, &(a1->atom[i]), &(a2->atom[i]), ftol, abstol);
440 for (i = 0; (i < a1->nr); i++)
442 cmp_atom(fp, i, &(a1->atom[i]), NULL, ftol, abstol);
447 static void cmp_top(FILE *fp, t_topology *t1, t_topology *t2, real ftol, real abstol)
451 fprintf(fp, "comparing top\n");
454 cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol);
455 cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
456 cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
457 cmp_block(fp, &t1->mols, &t2->mols, "mols");
458 cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
462 cmp_idef(fp, &(t1->idef), NULL, ftol, abstol);
463 cmp_atoms(fp, &(t1->atoms), NULL, ftol, abstol);
467 static void cmp_groups(FILE *fp, gmx_groups_t *g0, gmx_groups_t *g1,
468 int natoms0, int natoms1)
473 fprintf(fp, "comparing groups\n");
475 for (i = 0; i < egcNR; i++)
477 sprintf(buf, "grps[%d].nr", i);
478 cmp_int(fp, buf, -1, g0->grps[i].nr, g1->grps[i].nr);
479 if (g0->grps[i].nr == g1->grps[i].nr)
481 for (j = 0; j < g0->grps[i].nr; j++)
483 sprintf(buf, "grps[%d].name[%d]", i, j);
485 *g0->grpname[g0->grps[i].nm_ind[j]],
486 *g1->grpname[g1->grps[i].nm_ind[j]]);
489 cmp_int(fp, "ngrpnr", i, g0->ngrpnr[i], g1->ngrpnr[i]);
490 if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
491 (g0->grpnr[i] != NULL || g1->grpnr[i] != NULL))
493 for (j = 0; j < natoms0; j++)
495 cmp_int(fp, gtypes[i], j, ggrpnr(g0, i, j), ggrpnr(g1, i, j));
499 /* We have compared the names in the groups lists,
500 * so we can skip the grpname list comparison.
504 static void cmp_rvecs(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
505 gmx_bool bRMSD, real ftol, real abstol)
513 for (i = 0; (i < n); i++)
515 for (m = 0; m < DIM; m++)
517 d = x1[i][m] - x2[i][m];
521 fprintf(fp, "%s RMSD %g\n", title, sqrt(ssd/n));
525 for (i = 0; (i < n); i++)
527 cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol);
533 /* Similar to cmp_rvecs, but this routine scales the allowed absolute tolerance
534 * by the RMS of the force components of x1.
536 static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
537 real ftol, real abstol)
541 double ave_x1, rms_x1;
543 /* It is tricky to compare real values, in particular forces that
544 * are sums of lots of terms where the final value might be close to 0.0.
545 * To get a reference magnitude we calculate the RMS value of each
546 * component in x1, and then set the allowed absolute tolerance to the
547 * relative tolerance times this RMS magnitude.
550 for (i = 0; i < n; i++)
552 for (m = 0; m < DIM; m++)
560 for (i = 0; (i < n); i++)
562 for (m = 0; m < DIM; m++)
564 d = x1[i][m] - ave_x1;
568 rms_x1 = sqrt(rms_x1/(DIM*n));
569 /* And now do the actual comparision with a hopefully realistic abstol. */
570 for (i = 0; (i < n); i++)
572 cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol*rms_x1);
576 static void cmp_grpopts(FILE *fp, t_grpopts *opt1, t_grpopts *opt2, real ftol, real abstol)
579 char buf1[256], buf2[256];
581 cmp_int(fp, "inputrec->grpopts.ngtc", -1, opt1->ngtc, opt2->ngtc);
582 cmp_int(fp, "inputrec->grpopts.ngacc", -1, opt1->ngacc, opt2->ngacc);
583 cmp_int(fp, "inputrec->grpopts.ngfrz", -1, opt1->ngfrz, opt2->ngfrz);
584 cmp_int(fp, "inputrec->grpopts.ngener", -1, opt1->ngener, opt2->ngener);
585 for (i = 0; (i < min(opt1->ngtc, opt2->ngtc)); i++)
587 cmp_real(fp, "inputrec->grpopts.nrdf", i, opt1->nrdf[i], opt2->nrdf[i], ftol, abstol);
588 cmp_real(fp, "inputrec->grpopts.ref_t", i, opt1->ref_t[i], opt2->ref_t[i], ftol, abstol);
589 cmp_real(fp, "inputrec->grpopts.tau_t", i, opt1->tau_t[i], opt2->tau_t[i], ftol, abstol);
590 cmp_int(fp, "inputrec->grpopts.annealing", i, opt1->annealing[i], opt2->annealing[i]);
591 cmp_int(fp, "inputrec->grpopts.anneal_npoints", i,
592 opt1->anneal_npoints[i], opt2->anneal_npoints[i]);
593 if (opt1->anneal_npoints[i] == opt2->anneal_npoints[i])
595 sprintf(buf1, "inputrec->grpopts.anneal_time[%d]", i);
596 sprintf(buf2, "inputrec->grpopts.anneal_temp[%d]", i);
597 for (j = 0; j < opt1->anneal_npoints[i]; j++)
599 cmp_real(fp, buf1, j, opt1->anneal_time[i][j], opt2->anneal_time[i][j], ftol, abstol);
600 cmp_real(fp, buf2, j, opt1->anneal_temp[i][j], opt2->anneal_temp[i][j], ftol, abstol);
604 if (opt1->ngener == opt2->ngener)
606 for (i = 0; i < opt1->ngener; i++)
608 for (j = i; j < opt1->ngener; j++)
610 sprintf(buf1, "inputrec->grpopts.egp_flags[%d]", i);
612 opt1->egp_flags[opt1->ngener*i+j],
613 opt2->egp_flags[opt1->ngener*i+j]);
617 for (i = 0; (i < min(opt1->ngacc, opt2->ngacc)); i++)
619 cmp_rvec(fp, "inputrec->grpopts.acc", i, opt1->acc[i], opt2->acc[i], ftol, abstol);
621 for (i = 0; (i < min(opt1->ngfrz, opt2->ngfrz)); i++)
623 cmp_ivec(fp, "inputrec->grpopts.nFreeze", i, opt1->nFreeze[i], opt2->nFreeze[i]);
627 static void cmp_cosines(FILE *fp, const char *s, t_cosines c1[DIM], t_cosines c2[DIM], real ftol, real abstol)
632 for (m = 0; (m < DIM); m++)
634 sprintf(buf, "inputrec->%s[%d]", s, m);
635 cmp_int(fp, buf, 0, c1->n, c2->n);
636 for (i = 0; (i < min(c1->n, c2->n)); i++)
638 cmp_real(fp, buf, i, c1->a[i], c2->a[i], ftol, abstol);
639 cmp_real(fp, buf, i, c1->phi[i], c2->phi[i], ftol, abstol);
643 static void cmp_adress(FILE *fp, t_adress *ad1, t_adress *ad2,
644 real ftol, real abstol)
646 cmp_int(fp, "ir->adress->type", -1, ad1->type, ad2->type);
647 cmp_real(fp, "ir->adress->const_wf", -1, ad1->const_wf, ad2->const_wf, ftol, abstol);
648 cmp_real(fp, "ir->adress->ex_width", -1, ad1->ex_width, ad2->ex_width, ftol, abstol);
649 cmp_real(fp, "ir->adress->hy_width", -1, ad1->hy_width, ad2->hy_width, ftol, abstol);
650 cmp_int(fp, "ir->adress->icor", -1, ad1->icor, ad2->icor);
651 cmp_int(fp, "ir->adress->site", -1, ad1->site, ad2->site);
652 cmp_rvec(fp, "ir->adress->refs", -1, ad1->refs, ad2->refs, ftol, abstol);
653 cmp_real(fp, "ir->adress->ex_forcecap", -1, ad1->ex_forcecap, ad2->ex_forcecap, ftol, abstol);
656 static void cmp_pull(FILE *fp)
658 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");
661 static void cmp_simtempvals(FILE *fp, t_simtemp *simtemp1, t_simtemp *simtemp2, int n_lambda, real ftol, real abstol)
664 cmp_int(fp, "inputrec->simtempvals->eSimTempScale", -1, simtemp1->eSimTempScale, simtemp2->eSimTempScale);
665 cmp_real(fp, "inputrec->simtempvals->simtemp_high", -1, simtemp1->simtemp_high, simtemp2->simtemp_high, ftol, abstol);
666 cmp_real(fp, "inputrec->simtempvals->simtemp_low", -1, simtemp1->simtemp_low, simtemp2->simtemp_low, ftol, abstol);
667 for (i = 0; i < n_lambda; i++)
669 cmp_real(fp, "inputrec->simtempvals->temperatures", -1, simtemp1->temperatures[i], simtemp2->temperatures[i], ftol, abstol);
673 static void cmp_expandedvals(FILE *fp, t_expanded *expand1, t_expanded *expand2, int n_lambda, real ftol, real abstol)
677 cmp_bool(fp, "inputrec->fepvals->bInit_weights", -1, expand1->bInit_weights, expand2->bInit_weights);
678 cmp_bool(fp, "inputrec->fepvals->bWLoneovert", -1, expand1->bWLoneovert, expand2->bWLoneovert);
680 for (i = 0; i < n_lambda; i++)
682 cmp_real(fp, "inputrec->expandedvals->init_lambda_weights", -1,
683 expand1->init_lambda_weights[i], expand2->init_lambda_weights[i], ftol, abstol);
686 cmp_int(fp, "inputrec->expandedvals->lambda-stats", -1, expand1->elamstats, expand2->elamstats);
687 cmp_int(fp, "inputrec->expandedvals->lambda-mc-move", -1, expand1->elmcmove, expand2->elmcmove);
688 cmp_int(fp, "inputrec->expandedvals->lmc-repeats", -1, expand1->lmc_repeats, expand2->lmc_repeats);
689 cmp_int(fp, "inputrec->expandedvals->lmc-gibbsdelta", -1, expand1->gibbsdeltalam, expand2->gibbsdeltalam);
690 cmp_int(fp, "inputrec->expandedvals->lmc-forced-nstart", -1, expand1->lmc_forced_nstart, expand2->lmc_forced_nstart);
691 cmp_int(fp, "inputrec->expandedvals->lambda-weights-equil", -1, expand1->elmceq, expand2->elmceq);
692 cmp_int(fp, "inputrec->expandedvals->,weight-equil-number-all-lambda", -1, expand1->equil_n_at_lam, expand2->equil_n_at_lam);
693 cmp_int(fp, "inputrec->expandedvals->weight-equil-number-samples", -1, expand1->equil_samples, expand2->equil_samples);
694 cmp_int(fp, "inputrec->expandedvals->weight-equil-number-steps", -1, expand1->equil_steps, expand2->equil_steps);
695 cmp_real(fp, "inputrec->expandedvals->weight-equil-wl-delta", -1, expand1->equil_wl_delta, expand2->equil_wl_delta, ftol, abstol);
696 cmp_real(fp, "inputrec->expandedvals->weight-equil-count-ratio", -1, expand1->equil_ratio, expand2->equil_ratio, ftol, abstol);
697 cmp_bool(fp, "inputrec->expandedvals->symmetrized-transition-matrix", -1, expand1->bSymmetrizedTMatrix, expand2->bSymmetrizedTMatrix);
698 cmp_int(fp, "inputrec->expandedvals->nstTij", -1, expand1->nstTij, expand2->nstTij);
699 cmp_int(fp, "inputrec->expandedvals->mininum-var-min", -1, expand1->minvarmin, expand2->minvarmin); /*default is reasonable */
700 cmp_int(fp, "inputrec->expandedvals->weight-c-range", -1, expand1->c_range, expand2->c_range); /* default is just C=0 */
701 cmp_real(fp, "inputrec->expandedvals->wl-scale", -1, expand1->wl_scale, expand2->wl_scale, ftol, abstol);
702 cmp_real(fp, "inputrec->expandedvals->init-wl-delta", -1, expand1->init_wl_delta, expand2->init_wl_delta, ftol, abstol);
703 cmp_real(fp, "inputrec->expandedvals->wl-ratio", -1, expand1->wl_ratio, expand2->wl_ratio, ftol, abstol);
704 cmp_int(fp, "inputrec->expandedvals->nstexpanded", -1, expand1->nstexpanded, expand2->nstexpanded);
705 cmp_int(fp, "inputrec->expandedvals->lmc-seed", -1, expand1->lmc_seed, expand2->lmc_seed);
706 cmp_real(fp, "inputrec->expandedvals->mc-temperature", -1, expand1->mc_temp, expand2->mc_temp, ftol, abstol);
709 static void cmp_fepvals(FILE *fp, t_lambda *fep1, t_lambda *fep2, real ftol, real abstol)
712 cmp_int(fp, "inputrec->nstdhdl", -1, fep1->nstdhdl, fep2->nstdhdl);
713 cmp_double(fp, "inputrec->fepvals->init_fep_state", -1, fep1->init_fep_state, fep2->init_fep_state, ftol, abstol);
714 cmp_double(fp, "inputrec->fepvals->delta_lambda", -1, fep1->delta_lambda, fep2->delta_lambda, ftol, abstol);
715 cmp_int(fp, "inputrec->fepvals->n_lambda", -1, fep1->n_lambda, fep2->n_lambda);
716 for (i = 0; i < efptNR; i++)
718 for (j = 0; j < min(fep1->n_lambda, fep2->n_lambda); j++)
720 cmp_double(fp, "inputrec->fepvals->all_lambda", -1, fep1->all_lambda[i][j], fep2->all_lambda[i][j], ftol, abstol);
723 cmp_int(fp, "inputrec->fepvals->lambda_neighbors", 1, fep1->lambda_neighbors,
724 fep2->lambda_neighbors);
725 cmp_real(fp, "inputrec->fepvals->sc_alpha", -1, fep1->sc_alpha, fep2->sc_alpha, ftol, abstol);
726 cmp_int(fp, "inputrec->fepvals->sc_power", -1, fep1->sc_power, fep2->sc_power);
727 cmp_real(fp, "inputrec->fepvals->sc_r_power", -1, fep1->sc_r_power, fep2->sc_r_power, ftol, abstol);
728 cmp_real(fp, "inputrec->fepvals->sc_sigma", -1, fep1->sc_sigma, fep2->sc_sigma, ftol, abstol);
729 cmp_bool(fp, "inputrec->fepvals->bPrintEnergy", -1, fep1->bPrintEnergy, fep1->bPrintEnergy);
730 cmp_bool(fp, "inputrec->fepvals->bScCoul", -1, fep1->bScCoul, fep1->bScCoul);
731 cmp_int(fp, "inputrec->separate_dhdl_file", -1, fep1->separate_dhdl_file, fep2->separate_dhdl_file);
732 cmp_int(fp, "inputrec->dhdl_derivatives", -1, fep1->dhdl_derivatives, fep2->dhdl_derivatives);
733 cmp_int(fp, "inputrec->dh_hist_size", -1, fep1->dh_hist_size, fep2->dh_hist_size);
734 cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol);
737 static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol, real abstol)
739 fprintf(fp, "comparing inputrec\n");
741 /* gcc 2.96 doesnt like these defines at all, but issues a huge list
742 * of warnings. Maybe it will change in future versions, but for the
743 * moment I've spelled them out instead. /EL 000820
744 * #define CIB(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
745 * #define CII(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
746 * #define CIR(s) cmp_real(fp,"inputrec->"#s,0,ir1->##s,ir2->##s,ftol)
748 cmp_int(fp, "inputrec->eI", -1, ir1->eI, ir2->eI);
749 cmp_gmx_large_int(fp, "inputrec->nsteps", ir1->nsteps, ir2->nsteps);
750 cmp_gmx_large_int(fp, "inputrec->init_step", ir1->init_step, ir2->init_step);
751 cmp_int(fp, "inputrec->simulation_part", -1, ir1->simulation_part, ir2->simulation_part);
752 cmp_int(fp, "inputrec->ePBC", -1, ir1->ePBC, ir2->ePBC);
753 cmp_int(fp, "inputrec->bPeriodicMols", -1, ir1->bPeriodicMols, ir2->bPeriodicMols);
754 cmp_int(fp, "inputrec->cutoff_scheme", -1, ir1->cutoff_scheme, ir2->cutoff_scheme);
755 cmp_int(fp, "inputrec->ns_type", -1, ir1->ns_type, ir2->ns_type);
756 cmp_int(fp, "inputrec->nstlist", -1, ir1->nstlist, ir2->nstlist);
757 cmp_int(fp, "inputrec->ndelta", -1, ir1->ndelta, ir2->ndelta);
758 cmp_int(fp, "inputrec->nstcomm", -1, ir1->nstcomm, ir2->nstcomm);
759 cmp_int(fp, "inputrec->comm_mode", -1, ir1->comm_mode, ir2->comm_mode);
760 cmp_int(fp, "inputrec->nstcheckpoint", -1, ir1->nstcheckpoint, ir2->nstcheckpoint);
761 cmp_int(fp, "inputrec->nstlog", -1, ir1->nstlog, ir2->nstlog);
762 cmp_int(fp, "inputrec->nstxout", -1, ir1->nstxout, ir2->nstxout);
763 cmp_int(fp, "inputrec->nstvout", -1, ir1->nstvout, ir2->nstvout);
764 cmp_int(fp, "inputrec->nstfout", -1, ir1->nstfout, ir2->nstfout);
765 cmp_int(fp, "inputrec->nstcalcenergy", -1, ir1->nstcalcenergy, ir2->nstcalcenergy);
766 cmp_int(fp, "inputrec->nstenergy", -1, ir1->nstenergy, ir2->nstenergy);
767 cmp_int(fp, "inputrec->nstxtcout", -1, ir1->nstxtcout, ir2->nstxtcout);
768 cmp_double(fp, "inputrec->init_t", -1, ir1->init_t, ir2->init_t, ftol, abstol);
769 cmp_double(fp, "inputrec->delta_t", -1, ir1->delta_t, ir2->delta_t, ftol, abstol);
770 cmp_real(fp, "inputrec->xtcprec", -1, ir1->xtcprec, ir2->xtcprec, ftol, abstol);
771 cmp_real(fp, "inputrec->fourierspacing", -1, ir1->fourier_spacing, ir2->fourier_spacing, ftol, abstol);
772 cmp_int(fp, "inputrec->nkx", -1, ir1->nkx, ir2->nkx);
773 cmp_int(fp, "inputrec->nky", -1, ir1->nky, ir2->nky);
774 cmp_int(fp, "inputrec->nkz", -1, ir1->nkz, ir2->nkz);
775 cmp_int(fp, "inputrec->pme_order", -1, ir1->pme_order, ir2->pme_order);
776 cmp_real(fp, "inputrec->ewald_rtol", -1, ir1->ewald_rtol, ir2->ewald_rtol, ftol, abstol);
777 cmp_int(fp, "inputrec->ewald_geometry", -1, ir1->ewald_geometry, ir2->ewald_geometry);
778 cmp_real(fp, "inputrec->epsilon_surface", -1, ir1->epsilon_surface, ir2->epsilon_surface, ftol, abstol);
779 cmp_int(fp, "inputrec->bOptFFT", -1, ir1->bOptFFT, ir2->bOptFFT);
780 cmp_int(fp, "inputrec->bContinuation", -1, ir1->bContinuation, ir2->bContinuation);
781 cmp_int(fp, "inputrec->bShakeSOR", -1, ir1->bShakeSOR, ir2->bShakeSOR);
782 cmp_int(fp, "inputrec->etc", -1, ir1->etc, ir2->etc);
783 cmp_int(fp, "inputrec->bPrintNHChains", -1, ir1->bPrintNHChains, ir2->bPrintNHChains);
784 cmp_int(fp, "inputrec->epc", -1, ir1->epc, ir2->epc);
785 cmp_int(fp, "inputrec->epct", -1, ir1->epct, ir2->epct);
786 cmp_real(fp, "inputrec->tau_p", -1, ir1->tau_p, ir2->tau_p, ftol, abstol);
787 cmp_rvec(fp, "inputrec->ref_p(x)", -1, ir1->ref_p[XX], ir2->ref_p[XX], ftol, abstol);
788 cmp_rvec(fp, "inputrec->ref_p(y)", -1, ir1->ref_p[YY], ir2->ref_p[YY], ftol, abstol);
789 cmp_rvec(fp, "inputrec->ref_p(z)", -1, ir1->ref_p[ZZ], ir2->ref_p[ZZ], ftol, abstol);
790 cmp_rvec(fp, "inputrec->compress(x)", -1, ir1->compress[XX], ir2->compress[XX], ftol, abstol);
791 cmp_rvec(fp, "inputrec->compress(y)", -1, ir1->compress[YY], ir2->compress[YY], ftol, abstol);
792 cmp_rvec(fp, "inputrec->compress(z)", -1, ir1->compress[ZZ], ir2->compress[ZZ], ftol, abstol);
793 cmp_int(fp, "refcoord_scaling", -1, ir1->refcoord_scaling, ir2->refcoord_scaling);
794 cmp_rvec(fp, "inputrec->posres_com", -1, ir1->posres_com, ir2->posres_com, ftol, abstol);
795 cmp_rvec(fp, "inputrec->posres_comB", -1, ir1->posres_comB, ir2->posres_comB, ftol, abstol);
796 cmp_real(fp, "inputrec->verletbuf_drift", -1, ir1->verletbuf_drift, ir2->verletbuf_drift, ftol, abstol);
797 cmp_real(fp, "inputrec->rlist", -1, ir1->rlist, ir2->rlist, ftol, abstol);
798 cmp_real(fp, "inputrec->rlistlong", -1, ir1->rlistlong, ir2->rlistlong, ftol, abstol);
799 cmp_int(fp, "inputrec->nstcalclr", -1, ir1->nstcalclr, ir2->nstcalclr);
800 cmp_real(fp, "inputrec->rtpi", -1, ir1->rtpi, ir2->rtpi, ftol, abstol);
801 cmp_int(fp, "inputrec->coulombtype", -1, ir1->coulombtype, ir2->coulombtype);
802 cmp_int(fp, "inputrec->coulomb_modifier", -1, ir1->coulomb_modifier, ir2->coulomb_modifier);
803 cmp_real(fp, "inputrec->rcoulomb_switch", -1, ir1->rcoulomb_switch, ir2->rcoulomb_switch, ftol, abstol);
804 cmp_real(fp, "inputrec->rcoulomb", -1, ir1->rcoulomb, ir2->rcoulomb, ftol, abstol);
805 cmp_int(fp, "inputrec->vdwtype", -1, ir1->vdwtype, ir2->vdwtype);
806 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);
807 cmp_real(fp, "inputrec->rvdw", -1, ir1->rvdw, ir2->rvdw, ftol, abstol);
808 cmp_real(fp, "inputrec->epsilon_r", -1, ir1->epsilon_r, ir2->epsilon_r, ftol, abstol);
809 cmp_real(fp, "inputrec->epsilon_rf", -1, ir1->epsilon_rf, ir2->epsilon_rf, ftol, abstol);
810 cmp_real(fp, "inputrec->tabext", -1, ir1->tabext, ir2->tabext, ftol, abstol);
811 cmp_int(fp, "inputrec->implicit_solvent", -1, ir1->implicit_solvent, ir2->implicit_solvent);
812 cmp_int(fp, "inputrec->gb_algorithm", -1, ir1->gb_algorithm, ir2->gb_algorithm);
813 cmp_int(fp, "inputrec->nstgbradii", -1, ir1->nstgbradii, ir2->nstgbradii);
814 cmp_real(fp, "inputrec->rgbradii", -1, ir1->rgbradii, ir2->rgbradii, ftol, abstol);
815 cmp_real(fp, "inputrec->gb_saltconc", -1, ir1->gb_saltconc, ir2->gb_saltconc, ftol, abstol);
816 cmp_real(fp, "inputrec->gb_epsilon_solvent", -1, ir1->gb_epsilon_solvent, ir2->gb_epsilon_solvent, ftol, abstol);
817 cmp_real(fp, "inputrec->gb_obc_alpha", -1, ir1->gb_obc_alpha, ir2->gb_obc_alpha, ftol, abstol);
818 cmp_real(fp, "inputrec->gb_obc_beta", -1, ir1->gb_obc_beta, ir2->gb_obc_beta, ftol, abstol);
819 cmp_real(fp, "inputrec->gb_obc_gamma", -1, ir1->gb_obc_gamma, ir2->gb_obc_gamma, ftol, abstol);
820 cmp_real(fp, "inputrec->gb_dielectric_offset", -1, ir1->gb_dielectric_offset, ir2->gb_dielectric_offset, ftol, abstol);
821 cmp_int(fp, "inputrec->sa_algorithm", -1, ir1->sa_algorithm, ir2->sa_algorithm);
822 cmp_real(fp, "inputrec->sa_surface_tension", -1, ir1->sa_surface_tension, ir2->sa_surface_tension, ftol, abstol);
824 cmp_int(fp, "inputrec->eDispCorr", -1, ir1->eDispCorr, ir2->eDispCorr);
825 cmp_real(fp, "inputrec->shake_tol", -1, ir1->shake_tol, ir2->shake_tol, ftol, abstol);
826 cmp_int(fp, "inputrec->efep", -1, ir1->efep, ir2->efep);
827 cmp_fepvals(fp, ir1->fepvals, ir2->fepvals, ftol, abstol);
828 cmp_int(fp, "inputrec->bSimTemp", -1, ir1->bSimTemp, ir2->bSimTemp);
829 if ((ir1->bSimTemp == ir2->bSimTemp) && (ir1->bSimTemp))
831 cmp_simtempvals(fp, ir1->simtempvals, ir2->simtempvals, min(ir1->fepvals->n_lambda, ir2->fepvals->n_lambda), ftol, abstol);
833 cmp_int(fp, "inputrec->bExpanded", -1, ir1->bExpanded, ir2->bExpanded);
834 if ((ir1->bExpanded == ir2->bExpanded) && (ir1->bExpanded))
836 cmp_expandedvals(fp, ir1->expandedvals, ir2->expandedvals, min(ir1->fepvals->n_lambda, ir2->fepvals->n_lambda), ftol, abstol);
838 cmp_int(fp, "inputrec->nwall", -1, ir1->nwall, ir2->nwall);
839 cmp_int(fp, "inputrec->wall_type", -1, ir1->wall_type, ir2->wall_type);
840 cmp_int(fp, "inputrec->wall_atomtype[0]", -1, ir1->wall_atomtype[0], ir2->wall_atomtype[0]);
841 cmp_int(fp, "inputrec->wall_atomtype[1]", -1, ir1->wall_atomtype[1], ir2->wall_atomtype[1]);
842 cmp_real(fp, "inputrec->wall_density[0]", -1, ir1->wall_density[0], ir2->wall_density[0], ftol, abstol);
843 cmp_real(fp, "inputrec->wall_density[1]", -1, ir1->wall_density[1], ir2->wall_density[1], ftol, abstol);
844 cmp_real(fp, "inputrec->wall_ewald_zfac", -1, ir1->wall_ewald_zfac, ir2->wall_ewald_zfac, ftol, abstol);
846 cmp_int(fp, "inputrec->ePull", -1, ir1->ePull, ir2->ePull);
847 if (ir1->ePull == ir2->ePull && ir1->ePull != epullNO)
852 cmp_int(fp, "inputrec->eDisre", -1, ir1->eDisre, ir2->eDisre);
853 cmp_real(fp, "inputrec->dr_fc", -1, ir1->dr_fc, ir2->dr_fc, ftol, abstol);
854 cmp_int(fp, "inputrec->eDisreWeighting", -1, ir1->eDisreWeighting, ir2->eDisreWeighting);
855 cmp_int(fp, "inputrec->bDisreMixed", -1, ir1->bDisreMixed, ir2->bDisreMixed);
856 cmp_int(fp, "inputrec->nstdisreout", -1, ir1->nstdisreout, ir2->nstdisreout);
857 cmp_real(fp, "inputrec->dr_tau", -1, ir1->dr_tau, ir2->dr_tau, ftol, abstol);
858 cmp_real(fp, "inputrec->orires_fc", -1, ir1->orires_fc, ir2->orires_fc, ftol, abstol);
859 cmp_real(fp, "inputrec->orires_tau", -1, ir1->orires_tau, ir2->orires_tau, ftol, abstol);
860 cmp_int(fp, "inputrec->nstorireout", -1, ir1->nstorireout, ir2->nstorireout);
861 cmp_real(fp, "inputrec->dihre_fc", -1, ir1->dihre_fc, ir2->dihre_fc, ftol, abstol);
862 cmp_real(fp, "inputrec->em_stepsize", -1, ir1->em_stepsize, ir2->em_stepsize, ftol, abstol);
863 cmp_real(fp, "inputrec->em_tol", -1, ir1->em_tol, ir2->em_tol, ftol, abstol);
864 cmp_int(fp, "inputrec->niter", -1, ir1->niter, ir2->niter);
865 cmp_real(fp, "inputrec->fc_stepsize", -1, ir1->fc_stepsize, ir2->fc_stepsize, ftol, abstol);
866 cmp_int(fp, "inputrec->nstcgsteep", -1, ir1->nstcgsteep, ir2->nstcgsteep);
867 cmp_int(fp, "inputrec->nbfgscorr", 0, ir1->nbfgscorr, ir2->nbfgscorr);
868 cmp_int(fp, "inputrec->eConstrAlg", -1, ir1->eConstrAlg, ir2->eConstrAlg);
869 cmp_int(fp, "inputrec->nProjOrder", -1, ir1->nProjOrder, ir2->nProjOrder);
870 cmp_real(fp, "inputrec->LincsWarnAngle", -1, ir1->LincsWarnAngle, ir2->LincsWarnAngle, ftol, abstol);
871 cmp_int(fp, "inputrec->nLincsIter", -1, ir1->nLincsIter, ir2->nLincsIter);
872 cmp_real(fp, "inputrec->bd_fric", -1, ir1->bd_fric, ir2->bd_fric, ftol, abstol);
873 cmp_int(fp, "inputrec->ld_seed", -1, ir1->ld_seed, ir2->ld_seed);
874 cmp_real(fp, "inputrec->cos_accel", -1, ir1->cos_accel, ir2->cos_accel, ftol, abstol);
875 cmp_rvec(fp, "inputrec->deform(a)", -1, ir1->deform[XX], ir2->deform[XX], ftol, abstol);
876 cmp_rvec(fp, "inputrec->deform(b)", -1, ir1->deform[YY], ir2->deform[YY], ftol, abstol);
877 cmp_rvec(fp, "inputrec->deform(c)", -1, ir1->deform[ZZ], ir2->deform[ZZ], ftol, abstol);
880 cmp_bool(fp, "ir->bAdress->type", -1, ir1->bAdress, ir2->bAdress);
881 if (ir1->bAdress && ir2->bAdress)
883 cmp_adress(fp, ir1->adress, ir2->adress, ftol, abstol);
886 cmp_int(fp, "inputrec->userint1", -1, ir1->userint1, ir2->userint1);
887 cmp_int(fp, "inputrec->userint2", -1, ir1->userint2, ir2->userint2);
888 cmp_int(fp, "inputrec->userint3", -1, ir1->userint3, ir2->userint3);
889 cmp_int(fp, "inputrec->userint4", -1, ir1->userint4, ir2->userint4);
890 cmp_real(fp, "inputrec->userreal1", -1, ir1->userreal1, ir2->userreal1, ftol, abstol);
891 cmp_real(fp, "inputrec->userreal2", -1, ir1->userreal2, ir2->userreal2, ftol, abstol);
892 cmp_real(fp, "inputrec->userreal3", -1, ir1->userreal3, ir2->userreal3, ftol, abstol);
893 cmp_real(fp, "inputrec->userreal4", -1, ir1->userreal4, ir2->userreal4, ftol, abstol);
894 cmp_grpopts(fp, &(ir1->opts), &(ir2->opts), ftol, abstol);
895 cmp_cosines(fp, "ex", ir1->ex, ir2->ex, ftol, abstol);
896 cmp_cosines(fp, "et", ir1->et, ir2->et, ftol, abstol);
899 static void comp_pull_AB(FILE *fp, t_pull *pull, real ftol, real abstol)
903 for (i = 0; i < pull->ngrp+1; i++)
905 fprintf(fp, "comparing pull group %d\n", i);
906 cmp_real(fp, "pullgrp->k", -1, pull->grp[i].k, pull->grp[i].kB, ftol, abstol);
910 static void comp_state(t_state *st1, t_state *st2,
911 gmx_bool bRMSD, real ftol, real abstol)
915 fprintf(stdout, "comparing flags\n");
916 cmp_int(stdout, "flags", -1, st1->flags, st2->flags);
917 fprintf(stdout, "comparing box\n");
918 cmp_rvecs(stdout, "box", DIM, st1->box, st2->box, FALSE, ftol, abstol);
919 fprintf(stdout, "comparing box_rel\n");
920 cmp_rvecs(stdout, "box_rel", DIM, st1->box_rel, st2->box_rel, FALSE, ftol, abstol);
921 fprintf(stdout, "comparing boxv\n");
922 cmp_rvecs(stdout, "boxv", DIM, st1->boxv, st2->boxv, FALSE, ftol, abstol);
923 if (st1->flags & (1<<estSVIR_PREV))
925 fprintf(stdout, "comparing shake vir_prev\n");
926 cmp_rvecs_rmstol(stdout, "svir_prev", DIM, st1->svir_prev, st2->svir_prev, ftol, abstol);
928 if (st1->flags & (1<<estFVIR_PREV))
930 fprintf(stdout, "comparing force vir_prev\n");
931 cmp_rvecs_rmstol(stdout, "fvir_prev", DIM, st1->fvir_prev, st2->fvir_prev, ftol, abstol);
933 if (st1->flags & (1<<estPRES_PREV))
935 fprintf(stdout, "comparing prev_pres\n");
936 cmp_rvecs_rmstol(stdout, "pres_prev", DIM, st1->pres_prev, st2->pres_prev, ftol, abstol);
938 cmp_int(stdout, "ngtc", -1, st1->ngtc, st2->ngtc);
939 cmp_int(stdout, "nhchainlength", -1, st1->nhchainlength, st2->nhchainlength);
940 if (st1->ngtc == st2->ngtc && st1->nhchainlength == st2->nhchainlength)
942 for (i = 0; i < st1->ngtc; i++)
944 nc = i*st1->nhchainlength;
945 for (j = 0; j < nc; j++)
947 cmp_real(stdout, "nosehoover_xi",
948 i, st1->nosehoover_xi[nc+j], st2->nosehoover_xi[nc+j], ftol, abstol);
952 cmp_int(stdout, "nnhpres", -1, st1->nnhpres, st2->nnhpres);
953 if (st1->nnhpres == st2->nnhpres && st1->nhchainlength == st2->nhchainlength)
955 for (i = 0; i < st1->nnhpres; i++)
957 nc = i*st1->nhchainlength;
958 for (j = 0; j < nc; j++)
960 cmp_real(stdout, "nosehoover_xi",
961 i, st1->nhpres_xi[nc+j], st2->nhpres_xi[nc+j], ftol, abstol);
966 cmp_int(stdout, "natoms", -1, st1->natoms, st2->natoms);
967 if (st1->natoms == st2->natoms)
969 if ((st1->flags & (1<<estX)) && (st2->flags & (1<<estX)))
971 fprintf(stdout, "comparing x\n");
972 cmp_rvecs(stdout, "x", st1->natoms, st1->x, st2->x, bRMSD, ftol, abstol);
974 if ((st1->flags & (1<<estV)) && (st2->flags & (1<<estV)))
976 fprintf(stdout, "comparing v\n");
977 cmp_rvecs(stdout, "v", st1->natoms, st1->v, st2->v, bRMSD, ftol, abstol);
982 void comp_tpx(const char *fn1, const char *fn2,
983 gmx_bool bRMSD, real ftol, real abstol)
995 for (i = 0; i < (fn2 ? 2 : 1); i++)
997 read_tpx_state(ff[i], &(ir[i]), &state[i], NULL, &(mtop[i]));
1001 cmp_inputrec(stdout, &ir[0], &ir[1], ftol, abstol);
1002 /* Convert gmx_mtop_t to t_topology.
1003 * We should implement direct mtop comparison,
1004 * but it might be useful to keep t_topology comparison as an option.
1006 top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
1007 top[1] = gmx_mtop_t_to_t_topology(&mtop[1]);
1008 cmp_top(stdout, &top[0], &top[1], ftol, abstol);
1009 cmp_groups(stdout, &mtop[0].groups, &mtop[1].groups,
1010 mtop[0].natoms, mtop[1].natoms);
1011 comp_state(&state[0], &state[1], bRMSD, ftol, abstol);
1015 if (ir[0].efep == efepNO)
1017 fprintf(stdout, "inputrec->efep = %s\n", efep_names[ir[0].efep]);
1021 if (ir[0].ePull != epullNO)
1023 comp_pull_AB(stdout, ir->pull, ftol, abstol);
1025 /* Convert gmx_mtop_t to t_topology.
1026 * We should implement direct mtop comparison,
1027 * but it might be useful to keep t_topology comparison as an option.
1029 top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
1030 cmp_top(stdout, &top[0], NULL, ftol, abstol);
1035 void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
1036 gmx_bool bRMSD, real ftol, real abstol)
1039 cmp_int(fp, "flags", -1, fr1->flags, fr2->flags);
1040 cmp_int(fp, "not_ok", -1, fr1->not_ok, fr2->not_ok);
1041 cmp_int(fp, "natoms", -1, fr1->natoms, fr2->natoms);
1042 cmp_real(fp, "t0", -1, fr1->t0, fr2->t0, ftol, abstol);
1043 if (cmp_bool(fp, "bTitle", -1, fr1->bTitle, fr2->bTitle))
1045 cmp_str(fp, "title", -1, fr1->title, fr2->title);
1047 if (cmp_bool(fp, "bStep", -1, fr1->bStep, fr2->bStep))
1049 cmp_int(fp, "step", -1, fr1->step, fr2->step);
1051 cmp_int(fp, "step", -1, fr1->step, fr2->step);
1052 if (cmp_bool(fp, "bTime", -1, fr1->bTime, fr2->bTime))
1054 cmp_real(fp, "time", -1, fr1->time, fr2->time, ftol, abstol);
1056 if (cmp_bool(fp, "bLambda", -1, fr1->bLambda, fr2->bLambda))
1058 cmp_real(fp, "lambda", -1, fr1->lambda, fr2->lambda, ftol, abstol);
1060 if (cmp_bool(fp, "bAtoms", -1, fr1->bAtoms, fr2->bAtoms))
1062 cmp_atoms(fp, fr1->atoms, fr2->atoms, ftol, abstol);
1064 if (cmp_bool(fp, "bPrec", -1, fr1->bPrec, fr2->bPrec))
1066 cmp_real(fp, "prec", -1, fr1->prec, fr2->prec, ftol, abstol);
1068 if (cmp_bool(fp, "bX", -1, fr1->bX, fr2->bX))
1070 cmp_rvecs(fp, "x", min(fr1->natoms, fr2->natoms), fr1->x, fr2->x, bRMSD, ftol, abstol);
1072 if (cmp_bool(fp, "bV", -1, fr1->bV, fr2->bV))
1074 cmp_rvecs(fp, "v", min(fr1->natoms, fr2->natoms), fr1->v, fr2->v, bRMSD, ftol, abstol);
1076 if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
1078 cmp_rvecs_rmstol(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
1080 if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
1082 cmp_rvecs(fp, "box", 3, fr1->box, fr2->box, FALSE, ftol, abstol);
1086 void comp_trx(const output_env_t oenv, const char *fn1, const char *fn2,
1087 gmx_bool bRMSD, real ftol, real abstol)
1092 t_trxstatus *status[2];
1097 fprintf(stderr, "Comparing trajectory files %s and %s\n", fn1, fn2);
1098 for (i = 0; i < 2; i++)
1100 b[i] = read_first_frame(oenv, &status[i], fn[i], &fr[i], TRX_READ_X|TRX_READ_V|TRX_READ_F);
1107 comp_frame(stdout, &(fr[0]), &(fr[1]), bRMSD, ftol, abstol);
1109 for (i = 0; i < 2; i++)
1111 b[i] = read_next_frame(oenv, status[i], &fr[i]);
1114 while (b[0] && b[1]);
1116 for (i = 0; i < 2; i++)
1118 if (b[i] && !b[1-i])
1120 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn[1-i], fn[i]);
1122 close_trj(status[i]);
1127 fprintf(stdout, "\nBoth files read correctly\n");
1131 static real ener_tensor_diag(int n, int *ind1, int *ind2,
1134 t_energy e1[], t_energy e2[])
1143 d2 = tensi[i] - d1*DIM;
1145 /* Find the diagonal elements d1 and d2 */
1146 len = strlen(enm1[ind1[i]].name);
1150 for (j = 0; j < n; j++)
1152 if (tensi[j] >= 0 &&
1153 strlen(enm1[ind1[j]].name) == len &&
1154 strncmp(enm1[ind1[i]].name, enm1[ind1[j]].name, len-2) == 0 &&
1155 (tensi[j] == d1*DIM+d1 || tensi[j] == d2*DIM+d2))
1157 prod1 *= fabs(e1[ind1[j]].e);
1158 prod2 *= fabs(e2[ind2[j]].e);
1165 return 0.5*(sqrt(prod1) + sqrt(prod2));
1173 static gmx_bool enernm_equal(const char *nm1, const char *nm2)
1180 /* Remove " (bar)" at the end of a name */
1181 if (len1 > 6 && strcmp(nm1+len1-6, " (bar)") == 0)
1185 if (len2 > 6 && strcmp(nm2+len2-6, " (bar)") == 0)
1190 return (len1 == len2 && gmx_strncasecmp(nm1, nm2, len1) == 0);
1193 static void cmp_energies(FILE *fp, int step1, int step2,
1194 t_energy e1[], t_energy e2[],
1196 real ftol, real abstol,
1197 int nre, int *ind1, int *ind2, int maxener)
1200 int *tensi, len, d1, d2;
1201 real ftol_i, abstol_i;
1203 snew(tensi, maxener);
1204 /* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
1205 for (i = 0; (i < maxener); i++)
1209 len = strlen(enm1[ii].name);
1210 if (len > 3 && enm1[ii].name[len-3] == '-')
1212 d1 = enm1[ii].name[len-2] - 'X';
1213 d2 = enm1[ii].name[len-1] - 'X';
1214 if (d1 >= 0 && d1 < DIM &&
1215 d2 >= 0 && d2 < DIM)
1217 tensi[i] = d1*DIM + d2;
1222 for (i = 0; (i < maxener); i++)
1224 /* Check if this is an off-diagonal tensor element */
1225 if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8)
1227 /* Turn on the relative tolerance check (4 is maximum relative diff.) */
1229 /* Do the relative tolerance through an absolute tolerance times
1230 * the size of diagonal components of the tensor.
1232 abstol_i = ftol*ener_tensor_diag(nre, ind1, ind2, enm1, tensi, i, e1, e2);
1235 fprintf(debug, "tensor '%s' val %f diag %f\n",
1236 enm1[i].name, e1[i].e, abstol_i/ftol);
1240 /* We found a diagonal, we need to check with the minimum tolerance */
1241 abstol_i = min(abstol_i, abstol);
1245 /* We did not find a diagonal, ignore the relative tolerance check */
1254 if (!equal_real(e1[ind1[i]].e, e2[ind2[i]].e, ftol_i, abstol_i))
1256 fprintf(fp, "%-15s step %3d: %12g, step %3d: %12g\n",
1258 step1, e1[ind1[i]].e,
1259 step2, e2[ind2[i]].e);
1267 static void cmp_disres(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1270 char bav[64], bt[64], bs[22];
1272 cmp_int(stdout, "ndisre", -1, fr1->ndisre, fr2->ndisre);
1273 if ((fr1->ndisre == fr2->ndisre) && (fr1->ndisre > 0))
1275 sprintf(bav, "step %s: disre rav", gmx_step_str(fr1->step, bs));
1276 sprintf(bt, "step %s: disre rt", gmx_step_str(fr1->step, bs));
1277 for (i = 0; (i < fr1->ndisre); i++)
1279 cmp_real(stdout, bav, i, fr1->disre_rm3tav[i], fr2->disre_rm3tav[i], ftol, abstol);
1280 cmp_real(stdout, bt, i, fr1->disre_rt[i], fr2->disre_rt[i], ftol, abstol);
1286 static void cmp_eblocks(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1289 char buf[64], bs[22];
1291 cmp_int(stdout, "nblock", -1, fr1->nblock, fr2->nblock);
1292 if ((fr1->nblock == fr2->nblock) && (fr1->nblock > 0))
1294 for (j = 0; (j < fr1->nblock); j++)
1296 t_enxblock *b1, *b2; /* convenience vars */
1298 b1 = &(fr1->block[j]);
1299 b2 = &(fr2->block[j]);
1301 sprintf(buf, "step %s: block[%d]", gmx_step_str(fr1->step, bs), j);
1302 cmp_int(stdout, buf, -1, b1->nsub, b2->nsub);
1303 cmp_int(stdout, buf, -1, b1->id, b2->id);
1305 if ( (b1->nsub == b2->nsub) && (b1->id == b2->id) )
1307 for (i = 0; i < b1->nsub; i++)
1309 t_enxsubblock *s1, *s2;
1314 cmp_int(stdout, buf, -1, (int)s1->type, (int)s2->type);
1315 cmp_gmx_large_int(stdout, buf, s1->nr, s2->nr);
1317 if ((s1->type == s2->type) && (s1->nr == s2->nr))
1321 case xdr_datatype_float:
1322 for (k = 0; k < s1->nr; k++)
1324 cmp_float(stdout, buf, i,
1325 s1->fval[k], s2->fval[k],
1329 case xdr_datatype_double:
1330 for (k = 0; k < s1->nr; k++)
1332 cmp_double(stdout, buf, i,
1333 s1->dval[k], s2->dval[k],
1337 case xdr_datatype_int:
1338 for (k = 0; k < s1->nr; k++)
1340 cmp_int(stdout, buf, i,
1341 s1->ival[k], s2->ival[k]);
1344 case xdr_datatype_large_int:
1345 for (k = 0; k < s1->nr; k++)
1347 cmp_gmx_large_int(stdout, buf,
1348 s1->lval[k], s2->lval[k]);
1351 case xdr_datatype_char:
1352 for (k = 0; k < s1->nr; k++)
1354 cmp_uc(stdout, buf, i,
1355 s1->cval[k], s2->cval[k]);
1358 case xdr_datatype_string:
1359 for (k = 0; k < s1->nr; k++)
1361 cmp_str(stdout, buf, i,
1362 s1->sval[k], s2->sval[k]);
1366 gmx_incons("Unknown data type!!");
1375 void comp_enx(const char *fn1, const char *fn2, real ftol, real abstol, const char *lastener)
1377 int nre, nre1, nre2, block;
1378 ener_file_t in1, in2;
1379 int i, j, maxener, *ind1, *ind2, *have;
1381 gmx_enxnm_t *enm1 = NULL, *enm2 = NULL;
1382 t_enxframe *fr1, *fr2;
1385 fprintf(stdout, "comparing energy file %s and %s\n\n", fn1, fn2);
1387 in1 = open_enx(fn1, "r");
1388 in2 = open_enx(fn2, "r");
1389 do_enxnms(in1, &nre1, &enm1);
1390 do_enxnms(in2, &nre2, &enm2);
1393 fprintf(stdout, "There are %d and %d terms in the energy files\n\n",
1398 fprintf(stdout, "There are %d terms in the energy files\n\n", nre1);
1405 for (i = 0; i < nre1; i++)
1407 for (j = 0; j < nre2; j++)
1409 if (enernm_equal(enm1[i].name, enm2[j].name))
1418 if (nre == 0 || ind1[nre-1] != i)
1420 cmp_str(stdout, "enm", i, enm1[i].name, "-");
1423 for (i = 0; i < nre2; i++)
1427 cmp_str(stdout, "enm", i, "-", enm2[i].name);
1432 for (i = 0; i < nre; i++)
1434 if ((lastener != NULL) && (strstr(enm1[i].name, lastener) != NULL))
1441 fprintf(stdout, "There are %d terms to compare in the energy files\n\n",
1444 for (i = 0; i < maxener; i++)
1446 cmp_str(stdout, "unit", i, enm1[ind1[i]].unit, enm2[ind2[i]].unit);
1453 b1 = do_enx(in1, fr1);
1454 b2 = do_enx(in2, fr2);
1457 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn2, fn1);
1461 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn1, fn2);
1463 else if (!b1 && !b2)
1465 fprintf(stdout, "\nFiles read successfully\n");
1469 cmp_real(stdout, "t", -1, fr1->t, fr2->t, ftol, abstol);
1470 cmp_int(stdout, "step", -1, fr1->step, fr2->step);
1471 /* We don't want to print the nre mismatch for every frame */
1472 /* cmp_int(stdout,"nre",-1,fr1->nre,fr2->nre); */
1473 if ((fr1->nre >= nre) && (fr2->nre >= nre))
1475 cmp_energies(stdout, fr1->step, fr1->step, fr1->ener, fr2->ener,
1476 enm1, ftol, abstol, nre, ind1, ind2, maxener);
1478 /*cmp_disres(fr1,fr2,ftol,abstol);*/
1479 cmp_eblocks(fr1, fr2, ftol, abstol);