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 * check out http://www.gromacs.org for more information.
7 * Copyright (c) 2012,2013, by the GROMACS development team, led by
8 * David van der Spoel, Berk Hess, Erik Lindahl, and including many
9 * others, as listed in the AUTHORS file in the top-level source
10 * directory and at http://www.gromacs.org.
12 * GROMACS is free software; you can redistribute it and/or
13 * modify it under the terms of the GNU Lesser General Public License
14 * as published by the Free Software Foundation; either version 2.1
15 * of the License, or (at your option) any later version.
17 * GROMACS is distributed in the hope that it will be useful,
18 * but WITHOUT ANY WARRANTY; without even the implied warranty of
19 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
20 * Lesser General Public License for more details.
22 * You should have received a copy of the GNU Lesser General Public
23 * License along with GROMACS; if not, see
24 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
25 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
27 * If you want to redistribute modifications to GROMACS, please
28 * consider that scientific software is very special. Version
29 * control is crucial - bugs must be traceable. We will be happy to
30 * consider code for inclusion in the official distribution, but
31 * derived work must not be called official GROMACS. Details are found
32 * in the README & COPYING files - if they are missing, get the
33 * official version at http://www.gromacs.org.
35 * To help us fund GROMACS development, we humbly ask that you cite
36 * the research papers on the package. Check out http://www.gromacs.org.
38 /* This file is completely threadsafe - keep it that way! */
53 #include "gmx_fatal.h"
57 #include "mtop_util.h"
61 static void cmp_int(FILE *fp, const char *s, int index, int i1, int i2)
67 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
71 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
76 static void cmp_gmx_large_int(FILE *fp, const char *s, gmx_large_int_t i1, gmx_large_int_t i2)
80 fprintf(fp, "%s (", s);
81 fprintf(fp, gmx_large_int_pfmt, i1);
83 fprintf(fp, gmx_large_int_pfmt, i2);
88 static void cmp_us(FILE *fp, const char *s, int index, unsigned short i1, unsigned short i2)
94 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
98 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
103 static void cmp_uc(FILE *fp, const char *s, int index, unsigned char i1, unsigned char i2)
109 fprintf(fp, "%s[%d] (%d - %d)\n", s, index, i1, i2);
113 fprintf(fp, "%s (%d - %d)\n", s, i1, i2);
118 static gmx_bool cmp_bool(FILE *fp, const char *s, int index, gmx_bool b1, gmx_bool b2)
140 fprintf(fp, "%s[%d] (%s - %s)\n", s, index,
141 bool_names[b1], bool_names[b2]);
145 fprintf(fp, "%s (%s - %s)\n", s,
146 bool_names[b1], bool_names[b2]);
152 static void cmp_str(FILE *fp, const char *s, int index,
153 const char *s1, const char *s2)
155 if (strcmp(s1, s2) != 0)
159 fprintf(fp, "%s[%d] (%s - %s)\n", s, index, s1, s2);
163 fprintf(fp, "%s (%s - %s)\n", s, s1, s2);
168 static gmx_bool equal_real(real i1, real i2, real ftol, real abstol)
170 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
173 static gmx_bool equal_float(float i1, float i2, float ftol, float abstol)
175 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
178 static gmx_bool equal_double(double i1, double i2, real ftol, real abstol)
180 return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2) <= abstol );
184 cmp_real(FILE *fp, const char *s, int index, real i1, real i2, real ftol, real abstol)
186 if (!equal_real(i1, i2, ftol, abstol))
190 fprintf(fp, "%s[%2d] (%e - %e)\n", s, index, i1, i2);
194 fprintf(fp, "%s (%e - %e)\n", s, i1, i2);
200 cmp_float(FILE *fp, const char *s, int index, float i1, float i2, float ftol, float abstol)
202 if (!equal_float(i1, i2, ftol, abstol))
206 fprintf(fp, "%s[%2d] (%e - %e)\n", s, index, i1, i2);
210 fprintf(fp, "%s (%e - %e)\n", s, i1, i2);
218 cmp_double(FILE *fp, const char *s, int index, double i1, double i2, double ftol, double abstol)
220 if (!equal_double(i1, i2, ftol, abstol))
224 fprintf(fp, "%s[%2d] (%16.9e - %16.9e)\n", s, index, i1, i2);
228 fprintf(fp, "%s (%16.9e - %16.9e)\n", s, i1, i2);
233 static void cmp_rvec(FILE *fp, const char *s, int index, rvec i1, rvec i2, real ftol, real abstol)
235 if (!equal_real(i1[XX], i2[XX], ftol, abstol) ||
236 !equal_real(i1[YY], i2[YY], ftol, abstol) ||
237 !equal_real(i1[ZZ], i2[ZZ], ftol, abstol))
241 fprintf(fp, "%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
242 s, index, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
246 fprintf(fp, "%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
247 s, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
252 static void cmp_ivec(FILE *fp, const char *s, int index, ivec i1, ivec i2)
254 if ((i1[XX] != i2[XX]) || (i1[YY] != i2[YY]) || (i1[ZZ] != i2[ZZ]))
258 fprintf(fp, "%s[%5d] (%8d,%8d,%8d - %8d,%8d,%8d)\n", s, index,
259 i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
263 fprintf(fp, "%s (%8d,%8d,%8d - %8d,%8d,%8d)\n", s,
264 i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
269 static void cmp_ilist(FILE *fp, int ftype, t_ilist *il1, t_ilist *il2)
274 fprintf(fp, "comparing ilist %s\n", interaction_function[ftype].name);
275 sprintf(buf, "%s->nr", interaction_function[ftype].name);
276 cmp_int(fp, buf, -1, il1->nr, il2->nr);
277 sprintf(buf, "%s->iatoms", interaction_function[ftype].name);
278 if (((il1->nr > 0) && (!il1->iatoms)) ||
279 ((il2->nr > 0) && (!il2->iatoms)) ||
280 ((il1->nr != il2->nr)))
282 fprintf(fp, "Comparing radically different topologies - %s is different\n",
287 for (i = 0; (i < il1->nr); i++)
289 cmp_int(fp, buf, i, il1->iatoms[i], il2->iatoms[i]);
294 void cmp_iparm(FILE *fp, const char *s, t_functype ft,
295 t_iparams ip1, t_iparams ip2, real ftol, real abstol)
301 for (i = 0; i < MAXFORCEPARAM && !bDiff; i++)
303 bDiff = !equal_real(ip1.generic.buf[i], ip2.generic.buf[i], ftol, abstol);
307 fprintf(fp, "%s1: ", s);
308 pr_iparams(fp, ft, &ip1);
309 fprintf(fp, "%s2: ", s);
310 pr_iparams(fp, ft, &ip2);
314 void cmp_iparm_AB(FILE *fp, const char *s, t_functype ft, t_iparams ip1, real ftol, real abstol)
316 int nrfpA, nrfpB, p0, i;
319 /* Normally the first parameter is perturbable */
321 nrfpA = interaction_function[ft].nrfpA;
322 nrfpB = interaction_function[ft].nrfpB;
327 else if (interaction_function[ft].flags & IF_TABULATED)
329 /* For tabulated interactions only the second parameter is perturbable */
334 for (i = 0; i < nrfpB && !bDiff; i++)
336 bDiff = !equal_real(ip1.generic.buf[p0+i], ip1.generic.buf[nrfpA+i], ftol, abstol);
340 fprintf(fp, "%s: ", s);
341 pr_iparams(fp, ft, &ip1);
345 static void cmp_idef(FILE *fp, t_idef *id1, t_idef *id2, real ftol, real abstol)
348 char buf1[64], buf2[64];
350 fprintf(fp, "comparing idef\n");
353 cmp_int(fp, "idef->ntypes", -1, id1->ntypes, id2->ntypes);
354 cmp_int(fp, "idef->atnr", -1, id1->atnr, id2->atnr);
355 for (i = 0; (i < id1->ntypes); i++)
357 sprintf(buf1, "idef->functype[%d]", i);
358 sprintf(buf2, "idef->iparam[%d]", i);
359 cmp_int(fp, buf1, i, (int)id1->functype[i], (int)id2->functype[i]);
360 cmp_iparm(fp, buf2, id1->functype[i],
361 id1->iparams[i], id2->iparams[i], ftol, abstol);
363 cmp_real(fp, "fudgeQQ", -1, id1->fudgeQQ, id2->fudgeQQ, ftol, abstol);
364 for (i = 0; (i < F_NRE); i++)
366 cmp_ilist(fp, i, &(id1->il[i]), &(id2->il[i]));
371 for (i = 0; (i < id1->ntypes); i++)
373 cmp_iparm_AB(fp, "idef->iparam", id1->functype[i], id1->iparams[i], ftol, abstol);
378 static void cmp_block(FILE *fp, t_block *b1, t_block *b2, const char *s)
383 fprintf(fp, "comparing block %s\n", s);
384 sprintf(buf, "%s.nr", s);
385 cmp_int(fp, buf, -1, b1->nr, b2->nr);
388 static void cmp_blocka(FILE *fp, t_blocka *b1, t_blocka *b2, const char *s)
393 fprintf(fp, "comparing blocka %s\n", s);
394 sprintf(buf, "%s.nr", s);
395 cmp_int(fp, buf, -1, b1->nr, b2->nr);
396 sprintf(buf, "%s.nra", s);
397 cmp_int(fp, buf, -1, b1->nra, b2->nra);
400 static void cmp_atom(FILE *fp, int index, t_atom *a1, t_atom *a2, real ftol, real abstol)
407 cmp_us(fp, "atom.type", index, a1->type, a2->type);
408 cmp_us(fp, "atom.ptype", index, a1->ptype, a2->ptype);
409 cmp_int(fp, "atom.resind", index, a1->resind, a2->resind);
410 cmp_int(fp, "atom.atomnumber", index, a1->atomnumber, a2->atomnumber);
411 cmp_real(fp, "atom.m", index, a1->m, a2->m, ftol, abstol);
412 cmp_real(fp, "atom.q", index, a1->q, a2->q, ftol, abstol);
413 cmp_us(fp, "atom.typeB", index, a1->typeB, a2->typeB);
414 cmp_real(fp, "atom.mB", index, a1->mB, a2->mB, ftol, abstol);
415 cmp_real(fp, "atom.qB", index, a1->qB, a2->qB, ftol, abstol);
419 cmp_us(fp, "atom.type", index, a1->type, a1->typeB);
420 cmp_real(fp, "atom.m", index, a1->m, a1->mB, ftol, abstol);
421 cmp_real(fp, "atom.q", index, a1->q, a1->qB, ftol, abstol);
425 static void cmp_atoms(FILE *fp, t_atoms *a1, t_atoms *a2, real ftol, real abstol)
429 fprintf(fp, "comparing atoms\n");
433 cmp_int(fp, "atoms->nr", -1, a1->nr, a2->nr);
434 for (i = 0; (i < a1->nr); i++)
436 cmp_atom(fp, i, &(a1->atom[i]), &(a2->atom[i]), ftol, abstol);
441 for (i = 0; (i < a1->nr); i++)
443 cmp_atom(fp, i, &(a1->atom[i]), NULL, ftol, abstol);
448 static void cmp_top(FILE *fp, t_topology *t1, t_topology *t2, real ftol, real abstol)
452 fprintf(fp, "comparing top\n");
455 cmp_idef(fp, &(t1->idef), &(t2->idef), ftol, abstol);
456 cmp_atoms(fp, &(t1->atoms), &(t2->atoms), ftol, abstol);
457 cmp_block(fp, &t1->cgs, &t2->cgs, "cgs");
458 cmp_block(fp, &t1->mols, &t2->mols, "mols");
459 cmp_blocka(fp, &t1->excls, &t2->excls, "excls");
463 cmp_idef(fp, &(t1->idef), NULL, ftol, abstol);
464 cmp_atoms(fp, &(t1->atoms), NULL, ftol, abstol);
468 static void cmp_groups(FILE *fp, gmx_groups_t *g0, gmx_groups_t *g1,
469 int natoms0, int natoms1)
474 fprintf(fp, "comparing groups\n");
476 for (i = 0; i < egcNR; i++)
478 sprintf(buf, "grps[%d].nr", i);
479 cmp_int(fp, buf, -1, g0->grps[i].nr, g1->grps[i].nr);
480 if (g0->grps[i].nr == g1->grps[i].nr)
482 for (j = 0; j < g0->grps[i].nr; j++)
484 sprintf(buf, "grps[%d].name[%d]", i, j);
486 *g0->grpname[g0->grps[i].nm_ind[j]],
487 *g1->grpname[g1->grps[i].nm_ind[j]]);
490 cmp_int(fp, "ngrpnr", i, g0->ngrpnr[i], g1->ngrpnr[i]);
491 if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
492 (g0->grpnr[i] != NULL || g1->grpnr[i] != NULL))
494 for (j = 0; j < natoms0; j++)
496 cmp_int(fp, gtypes[i], j, ggrpnr(g0, i, j), ggrpnr(g1, i, j));
500 /* We have compared the names in the groups lists,
501 * so we can skip the grpname list comparison.
505 static void cmp_rvecs(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
506 gmx_bool bRMSD, real ftol, real abstol)
514 for (i = 0; (i < n); i++)
516 for (m = 0; m < DIM; m++)
518 d = x1[i][m] - x2[i][m];
522 fprintf(fp, "%s RMSD %g\n", title, sqrt(ssd/n));
526 for (i = 0; (i < n); i++)
528 cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol);
534 /* Similar to cmp_rvecs, but this routine scales the allowed absolute tolerance
535 * by the RMS of the force components of x1.
537 static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, rvec x1[], rvec x2[],
538 real ftol, real abstol)
542 double ave_x1, rms_x1;
544 /* It is tricky to compare real values, in particular forces that
545 * are sums of lots of terms where the final value might be close to 0.0.
546 * To get a reference magnitude we calculate the RMS value of each
547 * component in x1, and then set the allowed absolute tolerance to the
548 * relative tolerance times this RMS magnitude.
551 for (i = 0; i < n; i++)
553 for (m = 0; m < DIM; m++)
561 for (i = 0; (i < n); i++)
563 for (m = 0; m < DIM; m++)
565 d = x1[i][m] - ave_x1;
569 rms_x1 = sqrt(rms_x1/(DIM*n));
570 /* And now do the actual comparision with a hopefully realistic abstol. */
571 for (i = 0; (i < n); i++)
573 cmp_rvec(fp, title, i, x1[i], x2[i], ftol, abstol*rms_x1);
577 static void cmp_grpopts(FILE *fp, t_grpopts *opt1, t_grpopts *opt2, real ftol, real abstol)
580 char buf1[256], buf2[256];
582 cmp_int(fp, "inputrec->grpopts.ngtc", -1, opt1->ngtc, opt2->ngtc);
583 cmp_int(fp, "inputrec->grpopts.ngacc", -1, opt1->ngacc, opt2->ngacc);
584 cmp_int(fp, "inputrec->grpopts.ngfrz", -1, opt1->ngfrz, opt2->ngfrz);
585 cmp_int(fp, "inputrec->grpopts.ngener", -1, opt1->ngener, opt2->ngener);
586 for (i = 0; (i < min(opt1->ngtc, opt2->ngtc)); i++)
588 cmp_real(fp, "inputrec->grpopts.nrdf", i, opt1->nrdf[i], opt2->nrdf[i], ftol, abstol);
589 cmp_real(fp, "inputrec->grpopts.ref_t", i, opt1->ref_t[i], opt2->ref_t[i], ftol, abstol);
590 cmp_real(fp, "inputrec->grpopts.tau_t", i, opt1->tau_t[i], opt2->tau_t[i], ftol, abstol);
591 cmp_int(fp, "inputrec->grpopts.annealing", i, opt1->annealing[i], opt2->annealing[i]);
592 cmp_int(fp, "inputrec->grpopts.anneal_npoints", i,
593 opt1->anneal_npoints[i], opt2->anneal_npoints[i]);
594 if (opt1->anneal_npoints[i] == opt2->anneal_npoints[i])
596 sprintf(buf1, "inputrec->grpopts.anneal_time[%d]", i);
597 sprintf(buf2, "inputrec->grpopts.anneal_temp[%d]", i);
598 for (j = 0; j < opt1->anneal_npoints[i]; j++)
600 cmp_real(fp, buf1, j, opt1->anneal_time[i][j], opt2->anneal_time[i][j], ftol, abstol);
601 cmp_real(fp, buf2, j, opt1->anneal_temp[i][j], opt2->anneal_temp[i][j], ftol, abstol);
605 if (opt1->ngener == opt2->ngener)
607 for (i = 0; i < opt1->ngener; i++)
609 for (j = i; j < opt1->ngener; j++)
611 sprintf(buf1, "inputrec->grpopts.egp_flags[%d]", i);
613 opt1->egp_flags[opt1->ngener*i+j],
614 opt2->egp_flags[opt1->ngener*i+j]);
618 for (i = 0; (i < min(opt1->ngacc, opt2->ngacc)); i++)
620 cmp_rvec(fp, "inputrec->grpopts.acc", i, opt1->acc[i], opt2->acc[i], ftol, abstol);
622 for (i = 0; (i < min(opt1->ngfrz, opt2->ngfrz)); i++)
624 cmp_ivec(fp, "inputrec->grpopts.nFreeze", i, opt1->nFreeze[i], opt2->nFreeze[i]);
628 static void cmp_cosines(FILE *fp, const char *s, t_cosines c1[DIM], t_cosines c2[DIM], real ftol, real abstol)
633 for (m = 0; (m < DIM); m++)
635 sprintf(buf, "inputrec->%s[%d]", s, m);
636 cmp_int(fp, buf, 0, c1->n, c2->n);
637 for (i = 0; (i < min(c1->n, c2->n)); i++)
639 cmp_real(fp, buf, i, c1->a[i], c2->a[i], ftol, abstol);
640 cmp_real(fp, buf, i, c1->phi[i], c2->phi[i], ftol, abstol);
644 static void cmp_adress(FILE *fp, t_adress *ad1, t_adress *ad2,
645 real ftol, real abstol)
647 cmp_int(fp, "ir->adress->type", -1, ad1->type, ad2->type);
648 cmp_real(fp, "ir->adress->const_wf", -1, ad1->const_wf, ad2->const_wf, ftol, abstol);
649 cmp_real(fp, "ir->adress->ex_width", -1, ad1->ex_width, ad2->ex_width, ftol, abstol);
650 cmp_real(fp, "ir->adress->hy_width", -1, ad1->hy_width, ad2->hy_width, ftol, abstol);
651 cmp_int(fp, "ir->adress->icor", -1, ad1->icor, ad2->icor);
652 cmp_int(fp, "ir->adress->site", -1, ad1->site, ad2->site);
653 cmp_rvec(fp, "ir->adress->refs", -1, ad1->refs, ad2->refs, ftol, abstol);
654 cmp_real(fp, "ir->adress->ex_forcecap", -1, ad1->ex_forcecap, ad2->ex_forcecap, ftol, abstol);
657 static void cmp_pull(FILE *fp, t_pull *pull1, t_pull *pull2, real ftol, real abstol)
659 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");
662 static void cmp_simtempvals(FILE *fp, t_simtemp *simtemp1, t_simtemp *simtemp2, int n_lambda, real ftol, real abstol)
665 cmp_int(fp, "inputrec->simtempvals->eSimTempScale", -1, simtemp1->eSimTempScale, simtemp2->eSimTempScale);
666 cmp_real(fp, "inputrec->simtempvals->simtemp_high", -1, simtemp1->simtemp_high, simtemp2->simtemp_high, ftol, abstol);
667 cmp_real(fp, "inputrec->simtempvals->simtemp_low", -1, simtemp1->simtemp_low, simtemp2->simtemp_low, ftol, abstol);
668 for (i = 0; i < n_lambda; i++)
670 cmp_real(fp, "inputrec->simtempvals->temperatures", -1, simtemp1->temperatures[i], simtemp2->temperatures[i], ftol, abstol);
674 static void cmp_expandedvals(FILE *fp, t_expanded *expand1, t_expanded *expand2, int n_lambda, real ftol, real abstol)
678 cmp_bool(fp, "inputrec->fepvals->bInit_weights", -1, expand1->bInit_weights, expand2->bInit_weights);
679 cmp_bool(fp, "inputrec->fepvals->bWLoneovert", -1, expand1->bWLoneovert, expand2->bWLoneovert);
681 for (i = 0; i < n_lambda; i++)
683 cmp_real(fp, "inputrec->expandedvals->init_lambda_weights", -1,
684 expand1->init_lambda_weights[i], expand2->init_lambda_weights[i], ftol, abstol);
687 cmp_int(fp, "inputrec->expandedvals->lambda-stats", -1, expand1->elamstats, expand2->elamstats);
688 cmp_int(fp, "inputrec->expandedvals->lambda-mc-move", -1, expand1->elmcmove, expand2->elmcmove);
689 cmp_int(fp, "inputrec->expandedvals->lmc-repeats", -1, expand1->lmc_repeats, expand2->lmc_repeats);
690 cmp_int(fp, "inputrec->expandedvals->lmc-gibbsdelta", -1, expand1->gibbsdeltalam, expand2->gibbsdeltalam);
691 cmp_int(fp, "inputrec->expandedvals->lmc-forced-nstart", -1, expand1->lmc_forced_nstart, expand2->lmc_forced_nstart);
692 cmp_int(fp, "inputrec->expandedvals->lambda-weights-equil", -1, expand1->elmceq, expand2->elmceq);
693 cmp_int(fp, "inputrec->expandedvals->,weight-equil-number-all-lambda", -1, expand1->equil_n_at_lam, expand2->equil_n_at_lam);
694 cmp_int(fp, "inputrec->expandedvals->weight-equil-number-samples", -1, expand1->equil_samples, expand2->equil_samples);
695 cmp_int(fp, "inputrec->expandedvals->weight-equil-number-steps", -1, expand1->equil_steps, expand2->equil_steps);
696 cmp_real(fp, "inputrec->expandedvals->weight-equil-wl-delta", -1, expand1->equil_wl_delta, expand2->equil_wl_delta, ftol, abstol);
697 cmp_real(fp, "inputrec->expandedvals->weight-equil-count-ratio", -1, expand1->equil_ratio, expand2->equil_ratio, ftol, abstol);
698 cmp_bool(fp, "inputrec->expandedvals->symmetrized-transition-matrix", -1, expand1->bSymmetrizedTMatrix, expand2->bSymmetrizedTMatrix);
699 cmp_int(fp, "inputrec->expandedvals->nstTij", -1, expand1->nstTij, expand2->nstTij);
700 cmp_int(fp, "inputrec->expandedvals->mininum-var-min", -1, expand1->minvarmin, expand2->minvarmin); /*default is reasonable */
701 cmp_int(fp, "inputrec->expandedvals->weight-c-range", -1, expand1->c_range, expand2->c_range); /* default is just C=0 */
702 cmp_real(fp, "inputrec->expandedvals->wl-scale", -1, expand1->wl_scale, expand2->wl_scale, ftol, abstol);
703 cmp_real(fp, "inputrec->expandedvals->init-wl-delta", -1, expand1->init_wl_delta, expand2->init_wl_delta, ftol, abstol);
704 cmp_real(fp, "inputrec->expandedvals->wl-ratio", -1, expand1->wl_ratio, expand2->wl_ratio, ftol, abstol);
705 cmp_int(fp, "inputrec->expandedvals->nstexpanded", -1, expand1->nstexpanded, expand2->nstexpanded);
706 cmp_int(fp, "inputrec->expandedvals->lmc-seed", -1, expand1->lmc_seed, expand2->lmc_seed);
707 cmp_real(fp, "inputrec->expandedvals->mc-temperature", -1, expand1->mc_temp, expand2->mc_temp, ftol, abstol);
710 static void cmp_fepvals(FILE *fp, t_lambda *fep1, t_lambda *fep2, real ftol, real abstol)
713 cmp_int(fp, "inputrec->nstdhdl", -1, fep1->nstdhdl, fep2->nstdhdl);
714 cmp_double(fp, "inputrec->fepvals->init_fep_state", -1, fep1->init_fep_state, fep2->init_fep_state, ftol, abstol);
715 cmp_double(fp, "inputrec->fepvals->delta_lambda", -1, fep1->delta_lambda, fep2->delta_lambda, ftol, abstol);
716 cmp_int(fp, "inputrec->fepvals->n_lambda", -1, fep1->n_lambda, fep2->n_lambda);
717 for (i = 0; i < efptNR; i++)
719 for (j = 0; j < min(fep1->n_lambda, fep2->n_lambda); j++)
721 cmp_double(fp, "inputrec->fepvals->all_lambda", -1, fep1->all_lambda[i][j], fep2->all_lambda[i][j], ftol, abstol);
724 cmp_int(fp, "inputrec->fepvals->lambda_neighbors", 1, fep1->lambda_neighbors,
725 fep2->lambda_neighbors);
726 cmp_real(fp, "inputrec->fepvals->sc_alpha", -1, fep1->sc_alpha, fep2->sc_alpha, ftol, abstol);
727 cmp_int(fp, "inputrec->fepvals->sc_power", -1, fep1->sc_power, fep2->sc_power);
728 cmp_real(fp, "inputrec->fepvals->sc_r_power", -1, fep1->sc_r_power, fep2->sc_r_power, ftol, abstol);
729 cmp_real(fp, "inputrec->fepvals->sc_sigma", -1, fep1->sc_sigma, fep2->sc_sigma, ftol, abstol);
730 cmp_bool(fp, "inputrec->fepvals->bPrintEnergy", -1, fep1->bPrintEnergy, fep1->bPrintEnergy);
731 cmp_bool(fp, "inputrec->fepvals->bScCoul", -1, fep1->bScCoul, fep1->bScCoul);
732 cmp_int(fp, "inputrec->separate_dhdl_file", -1, fep1->separate_dhdl_file, fep2->separate_dhdl_file);
733 cmp_int(fp, "inputrec->dhdl_derivatives", -1, fep1->dhdl_derivatives, fep2->dhdl_derivatives);
734 cmp_int(fp, "inputrec->dh_hist_size", -1, fep1->dh_hist_size, fep2->dh_hist_size);
735 cmp_double(fp, "inputrec->dh_hist_spacing", -1, fep1->dh_hist_spacing, fep2->dh_hist_spacing, ftol, abstol);
738 static void cmp_inputrec(FILE *fp, t_inputrec *ir1, t_inputrec *ir2, real ftol, real abstol)
740 fprintf(fp, "comparing inputrec\n");
742 /* gcc 2.96 doesnt like these defines at all, but issues a huge list
743 * of warnings. Maybe it will change in future versions, but for the
744 * moment I've spelled them out instead. /EL 000820
745 * #define CIB(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
746 * #define CII(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
747 * #define CIR(s) cmp_real(fp,"inputrec->"#s,0,ir1->##s,ir2->##s,ftol)
749 cmp_int(fp, "inputrec->eI", -1, ir1->eI, ir2->eI);
750 cmp_gmx_large_int(fp, "inputrec->nsteps", ir1->nsteps, ir2->nsteps);
751 cmp_gmx_large_int(fp, "inputrec->init_step", ir1->init_step, ir2->init_step);
752 cmp_int(fp, "inputrec->simulation_part", -1, ir1->simulation_part, ir2->simulation_part);
753 cmp_int(fp, "inputrec->ePBC", -1, ir1->ePBC, ir2->ePBC);
754 cmp_int(fp, "inputrec->bPeriodicMols", -1, ir1->bPeriodicMols, ir2->bPeriodicMols);
755 cmp_int(fp, "inputrec->cutoff_scheme", -1, ir1->cutoff_scheme, ir2->cutoff_scheme);
756 cmp_int(fp, "inputrec->ns_type", -1, ir1->ns_type, ir2->ns_type);
757 cmp_int(fp, "inputrec->nstlist", -1, ir1->nstlist, ir2->nstlist);
758 cmp_int(fp, "inputrec->ndelta", -1, ir1->ndelta, ir2->ndelta);
759 cmp_int(fp, "inputrec->nstcomm", -1, ir1->nstcomm, ir2->nstcomm);
760 cmp_int(fp, "inputrec->comm_mode", -1, ir1->comm_mode, ir2->comm_mode);
761 cmp_int(fp, "inputrec->nstcheckpoint", -1, ir1->nstcheckpoint, ir2->nstcheckpoint);
762 cmp_int(fp, "inputrec->nstlog", -1, ir1->nstlog, ir2->nstlog);
763 cmp_int(fp, "inputrec->nstxout", -1, ir1->nstxout, ir2->nstxout);
764 cmp_int(fp, "inputrec->nstvout", -1, ir1->nstvout, ir2->nstvout);
765 cmp_int(fp, "inputrec->nstfout", -1, ir1->nstfout, ir2->nstfout);
766 cmp_int(fp, "inputrec->nstcalcenergy", -1, ir1->nstcalcenergy, ir2->nstcalcenergy);
767 cmp_int(fp, "inputrec->nstenergy", -1, ir1->nstenergy, ir2->nstenergy);
768 cmp_int(fp, "inputrec->nstxtcout", -1, ir1->nstxtcout, ir2->nstxtcout);
769 cmp_double(fp, "inputrec->init_t", -1, ir1->init_t, ir2->init_t, ftol, abstol);
770 cmp_double(fp, "inputrec->delta_t", -1, ir1->delta_t, ir2->delta_t, ftol, abstol);
771 cmp_real(fp, "inputrec->xtcprec", -1, ir1->xtcprec, ir2->xtcprec, ftol, abstol);
772 cmp_real(fp, "inputrec->fourierspacing", -1, ir1->fourier_spacing, ir2->fourier_spacing, ftol, abstol);
773 cmp_int(fp, "inputrec->nkx", -1, ir1->nkx, ir2->nkx);
774 cmp_int(fp, "inputrec->nky", -1, ir1->nky, ir2->nky);
775 cmp_int(fp, "inputrec->nkz", -1, ir1->nkz, ir2->nkz);
776 cmp_int(fp, "inputrec->pme_order", -1, ir1->pme_order, ir2->pme_order);
777 cmp_real(fp, "inputrec->ewald_rtol", -1, ir1->ewald_rtol, ir2->ewald_rtol, ftol, abstol);
778 cmp_int(fp, "inputrec->ewald_geometry", -1, ir1->ewald_geometry, ir2->ewald_geometry);
779 cmp_real(fp, "inputrec->epsilon_surface", -1, ir1->epsilon_surface, ir2->epsilon_surface, ftol, abstol);
780 cmp_int(fp, "inputrec->bOptFFT", -1, ir1->bOptFFT, ir2->bOptFFT);
781 cmp_int(fp, "inputrec->bContinuation", -1, ir1->bContinuation, ir2->bContinuation);
782 cmp_int(fp, "inputrec->bShakeSOR", -1, ir1->bShakeSOR, ir2->bShakeSOR);
783 cmp_int(fp, "inputrec->etc", -1, ir1->etc, ir2->etc);
784 cmp_int(fp, "inputrec->bPrintNHChains", -1, ir1->bPrintNHChains, ir2->bPrintNHChains);
785 cmp_int(fp, "inputrec->epc", -1, ir1->epc, ir2->epc);
786 cmp_int(fp, "inputrec->epct", -1, ir1->epct, ir2->epct);
787 cmp_real(fp, "inputrec->tau_p", -1, ir1->tau_p, ir2->tau_p, ftol, abstol);
788 cmp_rvec(fp, "inputrec->ref_p(x)", -1, ir1->ref_p[XX], ir2->ref_p[XX], ftol, abstol);
789 cmp_rvec(fp, "inputrec->ref_p(y)", -1, ir1->ref_p[YY], ir2->ref_p[YY], ftol, abstol);
790 cmp_rvec(fp, "inputrec->ref_p(z)", -1, ir1->ref_p[ZZ], ir2->ref_p[ZZ], ftol, abstol);
791 cmp_rvec(fp, "inputrec->compress(x)", -1, ir1->compress[XX], ir2->compress[XX], ftol, abstol);
792 cmp_rvec(fp, "inputrec->compress(y)", -1, ir1->compress[YY], ir2->compress[YY], ftol, abstol);
793 cmp_rvec(fp, "inputrec->compress(z)", -1, ir1->compress[ZZ], ir2->compress[ZZ], ftol, abstol);
794 cmp_int(fp, "refcoord_scaling", -1, ir1->refcoord_scaling, ir2->refcoord_scaling);
795 cmp_rvec(fp, "inputrec->posres_com", -1, ir1->posres_com, ir2->posres_com, ftol, abstol);
796 cmp_rvec(fp, "inputrec->posres_comB", -1, ir1->posres_comB, ir2->posres_comB, ftol, abstol);
797 cmp_real(fp, "inputrec->verletbuf_drift", -1, ir1->verletbuf_drift, ir2->verletbuf_drift, ftol, abstol);
798 cmp_real(fp, "inputrec->rlist", -1, ir1->rlist, ir2->rlist, ftol, abstol);
799 cmp_real(fp, "inputrec->rlistlong", -1, ir1->rlistlong, ir2->rlistlong, ftol, abstol);
800 cmp_int(fp, "inputrec->nstcalclr", -1, ir1->nstcalclr, ir2->nstcalclr);
801 cmp_real(fp, "inputrec->rtpi", -1, ir1->rtpi, ir2->rtpi, ftol, abstol);
802 cmp_int(fp, "inputrec->coulombtype", -1, ir1->coulombtype, ir2->coulombtype);
803 cmp_int(fp, "inputrec->coulomb_modifier", -1, ir1->coulomb_modifier, ir2->coulomb_modifier);
804 cmp_real(fp, "inputrec->rcoulomb_switch", -1, ir1->rcoulomb_switch, ir2->rcoulomb_switch, ftol, abstol);
805 cmp_real(fp, "inputrec->rcoulomb", -1, ir1->rcoulomb, ir2->rcoulomb, ftol, abstol);
806 cmp_int(fp, "inputrec->vdwtype", -1, ir1->vdwtype, ir2->vdwtype);
807 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);
808 cmp_real(fp, "inputrec->rvdw", -1, ir1->rvdw, ir2->rvdw, ftol, abstol);
809 cmp_real(fp, "inputrec->epsilon_r", -1, ir1->epsilon_r, ir2->epsilon_r, ftol, abstol);
810 cmp_real(fp, "inputrec->epsilon_rf", -1, ir1->epsilon_rf, ir2->epsilon_rf, ftol, abstol);
811 cmp_real(fp, "inputrec->tabext", -1, ir1->tabext, ir2->tabext, ftol, abstol);
812 cmp_int(fp, "inputrec->implicit_solvent", -1, ir1->implicit_solvent, ir2->implicit_solvent);
813 cmp_int(fp, "inputrec->gb_algorithm", -1, ir1->gb_algorithm, ir2->gb_algorithm);
814 cmp_int(fp, "inputrec->nstgbradii", -1, ir1->nstgbradii, ir2->nstgbradii);
815 cmp_real(fp, "inputrec->rgbradii", -1, ir1->rgbradii, ir2->rgbradii, ftol, abstol);
816 cmp_real(fp, "inputrec->gb_saltconc", -1, ir1->gb_saltconc, ir2->gb_saltconc, ftol, abstol);
817 cmp_real(fp, "inputrec->gb_epsilon_solvent", -1, ir1->gb_epsilon_solvent, ir2->gb_epsilon_solvent, ftol, abstol);
818 cmp_real(fp, "inputrec->gb_obc_alpha", -1, ir1->gb_obc_alpha, ir2->gb_obc_alpha, ftol, abstol);
819 cmp_real(fp, "inputrec->gb_obc_beta", -1, ir1->gb_obc_beta, ir2->gb_obc_beta, ftol, abstol);
820 cmp_real(fp, "inputrec->gb_obc_gamma", -1, ir1->gb_obc_gamma, ir2->gb_obc_gamma, ftol, abstol);
821 cmp_real(fp, "inputrec->gb_dielectric_offset", -1, ir1->gb_dielectric_offset, ir2->gb_dielectric_offset, ftol, abstol);
822 cmp_int(fp, "inputrec->sa_algorithm", -1, ir1->sa_algorithm, ir2->sa_algorithm);
823 cmp_real(fp, "inputrec->sa_surface_tension", -1, ir1->sa_surface_tension, ir2->sa_surface_tension, ftol, abstol);
825 cmp_int(fp, "inputrec->eDispCorr", -1, ir1->eDispCorr, ir2->eDispCorr);
826 cmp_real(fp, "inputrec->shake_tol", -1, ir1->shake_tol, ir2->shake_tol, ftol, abstol);
827 cmp_int(fp, "inputrec->efep", -1, ir1->efep, ir2->efep);
828 cmp_fepvals(fp, ir1->fepvals, ir2->fepvals, ftol, abstol);
829 cmp_int(fp, "inputrec->bSimTemp", -1, ir1->bSimTemp, ir2->bSimTemp);
830 if ((ir1->bSimTemp == ir2->bSimTemp) && (ir1->bSimTemp))
832 cmp_simtempvals(fp, ir1->simtempvals, ir2->simtempvals, min(ir1->fepvals->n_lambda, ir2->fepvals->n_lambda), ftol, abstol);
834 cmp_int(fp, "inputrec->bExpanded", -1, ir1->bExpanded, ir2->bExpanded);
835 if ((ir1->bExpanded == ir2->bExpanded) && (ir1->bExpanded))
837 cmp_expandedvals(fp, ir1->expandedvals, ir2->expandedvals, min(ir1->fepvals->n_lambda, ir2->fepvals->n_lambda), ftol, abstol);
839 cmp_int(fp, "inputrec->nwall", -1, ir1->nwall, ir2->nwall);
840 cmp_int(fp, "inputrec->wall_type", -1, ir1->wall_type, ir2->wall_type);
841 cmp_int(fp, "inputrec->wall_atomtype[0]", -1, ir1->wall_atomtype[0], ir2->wall_atomtype[0]);
842 cmp_int(fp, "inputrec->wall_atomtype[1]", -1, ir1->wall_atomtype[1], ir2->wall_atomtype[1]);
843 cmp_real(fp, "inputrec->wall_density[0]", -1, ir1->wall_density[0], ir2->wall_density[0], ftol, abstol);
844 cmp_real(fp, "inputrec->wall_density[1]", -1, ir1->wall_density[1], ir2->wall_density[1], ftol, abstol);
845 cmp_real(fp, "inputrec->wall_ewald_zfac", -1, ir1->wall_ewald_zfac, ir2->wall_ewald_zfac, ftol, abstol);
847 cmp_int(fp, "inputrec->ePull", -1, ir1->ePull, ir2->ePull);
848 if (ir1->ePull == ir2->ePull && ir1->ePull != epullNO)
850 cmp_pull(fp, ir1->pull, ir2->pull, ftol, abstol);
853 cmp_int(fp, "inputrec->eDisre", -1, ir1->eDisre, ir2->eDisre);
854 cmp_real(fp, "inputrec->dr_fc", -1, ir1->dr_fc, ir2->dr_fc, ftol, abstol);
855 cmp_int(fp, "inputrec->eDisreWeighting", -1, ir1->eDisreWeighting, ir2->eDisreWeighting);
856 cmp_int(fp, "inputrec->bDisreMixed", -1, ir1->bDisreMixed, ir2->bDisreMixed);
857 cmp_int(fp, "inputrec->nstdisreout", -1, ir1->nstdisreout, ir2->nstdisreout);
858 cmp_real(fp, "inputrec->dr_tau", -1, ir1->dr_tau, ir2->dr_tau, ftol, abstol);
859 cmp_real(fp, "inputrec->orires_fc", -1, ir1->orires_fc, ir2->orires_fc, ftol, abstol);
860 cmp_real(fp, "inputrec->orires_tau", -1, ir1->orires_tau, ir2->orires_tau, ftol, abstol);
861 cmp_int(fp, "inputrec->nstorireout", -1, ir1->nstorireout, ir2->nstorireout);
862 cmp_real(fp, "inputrec->dihre_fc", -1, ir1->dihre_fc, ir2->dihre_fc, ftol, abstol);
863 cmp_real(fp, "inputrec->em_stepsize", -1, ir1->em_stepsize, ir2->em_stepsize, ftol, abstol);
864 cmp_real(fp, "inputrec->em_tol", -1, ir1->em_tol, ir2->em_tol, ftol, abstol);
865 cmp_int(fp, "inputrec->niter", -1, ir1->niter, ir2->niter);
866 cmp_real(fp, "inputrec->fc_stepsize", -1, ir1->fc_stepsize, ir2->fc_stepsize, ftol, abstol);
867 cmp_int(fp, "inputrec->nstcgsteep", -1, ir1->nstcgsteep, ir2->nstcgsteep);
868 cmp_int(fp, "inputrec->nbfgscorr", 0, ir1->nbfgscorr, ir2->nbfgscorr);
869 cmp_int(fp, "inputrec->eConstrAlg", -1, ir1->eConstrAlg, ir2->eConstrAlg);
870 cmp_int(fp, "inputrec->nProjOrder", -1, ir1->nProjOrder, ir2->nProjOrder);
871 cmp_real(fp, "inputrec->LincsWarnAngle", -1, ir1->LincsWarnAngle, ir2->LincsWarnAngle, ftol, abstol);
872 cmp_int(fp, "inputrec->nLincsIter", -1, ir1->nLincsIter, ir2->nLincsIter);
873 cmp_real(fp, "inputrec->bd_fric", -1, ir1->bd_fric, ir2->bd_fric, ftol, abstol);
874 cmp_int(fp, "inputrec->ld_seed", -1, ir1->ld_seed, ir2->ld_seed);
875 cmp_real(fp, "inputrec->cos_accel", -1, ir1->cos_accel, ir2->cos_accel, ftol, abstol);
876 cmp_rvec(fp, "inputrec->deform(a)", -1, ir1->deform[XX], ir2->deform[XX], ftol, abstol);
877 cmp_rvec(fp, "inputrec->deform(b)", -1, ir1->deform[YY], ir2->deform[YY], ftol, abstol);
878 cmp_rvec(fp, "inputrec->deform(c)", -1, ir1->deform[ZZ], ir2->deform[ZZ], ftol, abstol);
881 cmp_bool(fp, "ir->bAdress->type", -1, ir1->bAdress, ir2->bAdress);
882 if (ir1->bAdress && ir2->bAdress)
884 cmp_adress(fp, ir1->adress, ir2->adress, ftol, abstol);
887 cmp_int(fp, "inputrec->userint1", -1, ir1->userint1, ir2->userint1);
888 cmp_int(fp, "inputrec->userint2", -1, ir1->userint2, ir2->userint2);
889 cmp_int(fp, "inputrec->userint3", -1, ir1->userint3, ir2->userint3);
890 cmp_int(fp, "inputrec->userint4", -1, ir1->userint4, ir2->userint4);
891 cmp_real(fp, "inputrec->userreal1", -1, ir1->userreal1, ir2->userreal1, ftol, abstol);
892 cmp_real(fp, "inputrec->userreal2", -1, ir1->userreal2, ir2->userreal2, ftol, abstol);
893 cmp_real(fp, "inputrec->userreal3", -1, ir1->userreal3, ir2->userreal3, ftol, abstol);
894 cmp_real(fp, "inputrec->userreal4", -1, ir1->userreal4, ir2->userreal4, ftol, abstol);
895 cmp_grpopts(fp, &(ir1->opts), &(ir2->opts), ftol, abstol);
896 cmp_cosines(fp, "ex", ir1->ex, ir2->ex, ftol, abstol);
897 cmp_cosines(fp, "et", ir1->et, ir2->et, ftol, abstol);
900 static void comp_pull_AB(FILE *fp, t_pull *pull, real ftol, real abstol)
904 for (i = 0; i < pull->ngrp+1; i++)
906 fprintf(fp, "comparing pull group %d\n", i);
907 cmp_real(fp, "pullgrp->k", -1, pull->grp[i].k, pull->grp[i].kB, ftol, abstol);
911 static void comp_state(t_state *st1, t_state *st2,
912 gmx_bool bRMSD, real ftol, real abstol)
916 fprintf(stdout, "comparing flags\n");
917 cmp_int(stdout, "flags", -1, st1->flags, st2->flags);
918 fprintf(stdout, "comparing box\n");
919 cmp_rvecs(stdout, "box", DIM, st1->box, st2->box, FALSE, ftol, abstol);
920 fprintf(stdout, "comparing box_rel\n");
921 cmp_rvecs(stdout, "box_rel", DIM, st1->box_rel, st2->box_rel, FALSE, ftol, abstol);
922 fprintf(stdout, "comparing boxv\n");
923 cmp_rvecs(stdout, "boxv", DIM, st1->boxv, st2->boxv, FALSE, ftol, abstol);
924 if (st1->flags & (1<<estSVIR_PREV))
926 fprintf(stdout, "comparing shake vir_prev\n");
927 cmp_rvecs_rmstol(stdout, "svir_prev", DIM, st1->svir_prev, st2->svir_prev, ftol, abstol);
929 if (st1->flags & (1<<estFVIR_PREV))
931 fprintf(stdout, "comparing force vir_prev\n");
932 cmp_rvecs_rmstol(stdout, "fvir_prev", DIM, st1->fvir_prev, st2->fvir_prev, ftol, abstol);
934 if (st1->flags & (1<<estPRES_PREV))
936 fprintf(stdout, "comparing prev_pres\n");
937 cmp_rvecs_rmstol(stdout, "pres_prev", DIM, st1->pres_prev, st2->pres_prev, ftol, abstol);
939 cmp_int(stdout, "ngtc", -1, st1->ngtc, st2->ngtc);
940 cmp_int(stdout, "nhchainlength", -1, st1->nhchainlength, st2->nhchainlength);
941 if (st1->ngtc == st2->ngtc && st1->nhchainlength == st2->nhchainlength)
943 for (i = 0; i < st1->ngtc; i++)
945 nc = i*st1->nhchainlength;
946 for (j = 0; j < nc; j++)
948 cmp_real(stdout, "nosehoover_xi",
949 i, st1->nosehoover_xi[nc+j], st2->nosehoover_xi[nc+j], ftol, abstol);
953 cmp_int(stdout, "nnhpres", -1, st1->nnhpres, st2->nnhpres);
954 if (st1->nnhpres == st2->nnhpres && st1->nhchainlength == st2->nhchainlength)
956 for (i = 0; i < st1->nnhpres; i++)
958 nc = i*st1->nhchainlength;
959 for (j = 0; j < nc; j++)
961 cmp_real(stdout, "nosehoover_xi",
962 i, st1->nhpres_xi[nc+j], st2->nhpres_xi[nc+j], ftol, abstol);
967 cmp_int(stdout, "natoms", -1, st1->natoms, st2->natoms);
968 if (st1->natoms == st2->natoms)
970 if ((st1->flags & (1<<estX)) && (st2->flags & (1<<estX)))
972 fprintf(stdout, "comparing x\n");
973 cmp_rvecs(stdout, "x", st1->natoms, st1->x, st2->x, bRMSD, ftol, abstol);
975 if ((st1->flags & (1<<estV)) && (st2->flags & (1<<estV)))
977 fprintf(stdout, "comparing v\n");
978 cmp_rvecs(stdout, "v", st1->natoms, st1->v, st2->v, bRMSD, ftol, abstol);
983 void comp_tpx(const char *fn1, const char *fn2,
984 gmx_bool bRMSD, real ftol, real abstol)
996 for (i = 0; i < (fn2 ? 2 : 1); i++)
998 read_tpx_state(ff[i], &(ir[i]), &state[i], NULL, &(mtop[i]));
1002 cmp_inputrec(stdout, &ir[0], &ir[1], ftol, abstol);
1003 /* Convert gmx_mtop_t to t_topology.
1004 * We should implement direct mtop comparison,
1005 * but it might be useful to keep t_topology comparison as an option.
1007 top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
1008 top[1] = gmx_mtop_t_to_t_topology(&mtop[1]);
1009 cmp_top(stdout, &top[0], &top[1], ftol, abstol);
1010 cmp_groups(stdout, &mtop[0].groups, &mtop[1].groups,
1011 mtop[0].natoms, mtop[1].natoms);
1012 comp_state(&state[0], &state[1], bRMSD, ftol, abstol);
1016 if (ir[0].efep == efepNO)
1018 fprintf(stdout, "inputrec->efep = %s\n", efep_names[ir[0].efep]);
1022 if (ir[0].ePull != epullNO)
1024 comp_pull_AB(stdout, ir->pull, ftol, abstol);
1026 /* Convert gmx_mtop_t to t_topology.
1027 * We should implement direct mtop comparison,
1028 * but it might be useful to keep t_topology comparison as an option.
1030 top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
1031 cmp_top(stdout, &top[0], NULL, ftol, abstol);
1036 void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
1037 gmx_bool bRMSD, real ftol, real abstol)
1040 cmp_int(fp, "flags", -1, fr1->flags, fr2->flags);
1041 cmp_int(fp, "not_ok", -1, fr1->not_ok, fr2->not_ok);
1042 cmp_int(fp, "natoms", -1, fr1->natoms, fr2->natoms);
1043 cmp_real(fp, "t0", -1, fr1->t0, fr2->t0, ftol, abstol);
1044 if (cmp_bool(fp, "bTitle", -1, fr1->bTitle, fr2->bTitle))
1046 cmp_str(fp, "title", -1, fr1->title, fr2->title);
1048 if (cmp_bool(fp, "bStep", -1, fr1->bStep, fr2->bStep))
1050 cmp_int(fp, "step", -1, fr1->step, fr2->step);
1052 cmp_int(fp, "step", -1, fr1->step, fr2->step);
1053 if (cmp_bool(fp, "bTime", -1, fr1->bTime, fr2->bTime))
1055 cmp_real(fp, "time", -1, fr1->time, fr2->time, ftol, abstol);
1057 if (cmp_bool(fp, "bLambda", -1, fr1->bLambda, fr2->bLambda))
1059 cmp_real(fp, "lambda", -1, fr1->lambda, fr2->lambda, ftol, abstol);
1061 if (cmp_bool(fp, "bAtoms", -1, fr1->bAtoms, fr2->bAtoms))
1063 cmp_atoms(fp, fr1->atoms, fr2->atoms, ftol, abstol);
1065 if (cmp_bool(fp, "bPrec", -1, fr1->bPrec, fr2->bPrec))
1067 cmp_real(fp, "prec", -1, fr1->prec, fr2->prec, ftol, abstol);
1069 if (cmp_bool(fp, "bX", -1, fr1->bX, fr2->bX))
1071 cmp_rvecs(fp, "x", min(fr1->natoms, fr2->natoms), fr1->x, fr2->x, bRMSD, ftol, abstol);
1073 if (cmp_bool(fp, "bV", -1, fr1->bV, fr2->bV))
1075 cmp_rvecs(fp, "v", min(fr1->natoms, fr2->natoms), fr1->v, fr2->v, bRMSD, ftol, abstol);
1077 if (cmp_bool(fp, "bF", -1, fr1->bF, fr2->bF))
1081 cmp_rvecs(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, bRMSD, ftol, abstol);
1085 cmp_rvecs_rmstol(fp, "f", min(fr1->natoms, fr2->natoms), fr1->f, fr2->f, ftol, abstol);
1088 if (cmp_bool(fp, "bBox", -1, fr1->bBox, fr2->bBox))
1090 cmp_rvecs(fp, "box", 3, fr1->box, fr2->box, FALSE, ftol, abstol);
1094 void comp_trx(const output_env_t oenv, const char *fn1, const char *fn2,
1095 gmx_bool bRMSD, real ftol, real abstol)
1100 t_trxstatus *status[2];
1105 fprintf(stderr, "Comparing trajectory files %s and %s\n", fn1, fn2);
1106 for (i = 0; i < 2; i++)
1108 b[i] = read_first_frame(oenv, &status[i], fn[i], &fr[i], TRX_READ_X|TRX_READ_V|TRX_READ_F);
1115 comp_frame(stdout, &(fr[0]), &(fr[1]), bRMSD, ftol, abstol);
1117 for (i = 0; i < 2; i++)
1119 b[i] = read_next_frame(oenv, status[i], &fr[i]);
1122 while (b[0] && b[1]);
1124 for (i = 0; i < 2; i++)
1126 if (b[i] && !b[1-i])
1128 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn[1-i], fn[i]);
1130 close_trj(status[i]);
1135 fprintf(stdout, "\nBoth files read correctly\n");
1139 static real ener_tensor_diag(int n, int *ind1, int *ind2,
1142 t_energy e1[], t_energy e2[])
1151 d2 = tensi[i] - d1*DIM;
1153 /* Find the diagonal elements d1 and d2 */
1154 len = strlen(enm1[ind1[i]].name);
1158 for (j = 0; j < n; j++)
1160 if (tensi[j] >= 0 &&
1161 strlen(enm1[ind1[j]].name) == len &&
1162 strncmp(enm1[ind1[i]].name, enm1[ind1[j]].name, len-2) == 0 &&
1163 (tensi[j] == d1*DIM+d1 || tensi[j] == d2*DIM+d2))
1165 prod1 *= fabs(e1[ind1[j]].e);
1166 prod2 *= fabs(e2[ind2[j]].e);
1173 return 0.5*(sqrt(prod1) + sqrt(prod2));
1181 static gmx_bool enernm_equal(const char *nm1, const char *nm2)
1188 /* Remove " (bar)" at the end of a name */
1189 if (len1 > 6 && strcmp(nm1+len1-6, " (bar)") == 0)
1193 if (len2 > 6 && strcmp(nm2+len2-6, " (bar)") == 0)
1198 return (len1 == len2 && gmx_strncasecmp(nm1, nm2, len1) == 0);
1201 static void cmp_energies(FILE *fp, int step1, int step2,
1202 t_energy e1[], t_energy e2[],
1203 gmx_enxnm_t *enm1, gmx_enxnm_t *enm2,
1204 real ftol, real abstol,
1205 int nre, int *ind1, int *ind2, int maxener)
1208 int *tensi, len, d1, d2;
1209 real ftol_i, abstol_i;
1211 snew(tensi, maxener);
1212 /* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
1213 for (i = 0; (i < maxener); i++)
1217 len = strlen(enm1[ii].name);
1218 if (len > 3 && enm1[ii].name[len-3] == '-')
1220 d1 = enm1[ii].name[len-2] - 'X';
1221 d2 = enm1[ii].name[len-1] - 'X';
1222 if (d1 >= 0 && d1 < DIM &&
1223 d2 >= 0 && d2 < DIM)
1225 tensi[i] = d1*DIM + d2;
1230 for (i = 0; (i < maxener); i++)
1232 /* Check if this is an off-diagonal tensor element */
1233 if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8)
1235 /* Turn on the relative tolerance check (4 is maximum relative diff.) */
1237 /* Do the relative tolerance through an absolute tolerance times
1238 * the size of diagonal components of the tensor.
1240 abstol_i = ftol*ener_tensor_diag(nre, ind1, ind2, enm1, tensi, i, e1, e2);
1243 fprintf(debug, "tensor '%s' val %f diag %f\n",
1244 enm1[i].name, e1[i].e, abstol_i/ftol);
1248 /* We found a diagonal, we need to check with the minimum tolerance */
1249 abstol_i = min(abstol_i, abstol);
1253 /* We did not find a diagonal, ignore the relative tolerance check */
1262 if (!equal_real(e1[ind1[i]].e, e2[ind2[i]].e, ftol_i, abstol_i))
1264 fprintf(fp, "%-15s step %3d: %12g, step %3d: %12g\n",
1266 step1, e1[ind1[i]].e,
1267 step2, e2[ind2[i]].e);
1275 static void cmp_disres(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1278 char bav[64], bt[64], bs[22];
1280 cmp_int(stdout, "ndisre", -1, fr1->ndisre, fr2->ndisre);
1281 if ((fr1->ndisre == fr2->ndisre) && (fr1->ndisre > 0))
1283 sprintf(bav, "step %s: disre rav", gmx_step_str(fr1->step, bs));
1284 sprintf(bt, "step %s: disre rt", gmx_step_str(fr1->step, bs));
1285 for (i = 0; (i < fr1->ndisre); i++)
1287 cmp_real(stdout, bav, i, fr1->disre_rm3tav[i], fr2->disre_rm3tav[i], ftol, abstol);
1288 cmp_real(stdout, bt, i, fr1->disre_rt[i], fr2->disre_rt[i], ftol, abstol);
1294 static void cmp_eblocks(t_enxframe *fr1, t_enxframe *fr2, real ftol, real abstol)
1297 char buf[64], bs[22];
1299 cmp_int(stdout, "nblock", -1, fr1->nblock, fr2->nblock);
1300 if ((fr1->nblock == fr2->nblock) && (fr1->nblock > 0))
1302 for (j = 0; (j < fr1->nblock); j++)
1304 t_enxblock *b1, *b2; /* convenience vars */
1306 b1 = &(fr1->block[j]);
1307 b2 = &(fr2->block[j]);
1309 sprintf(buf, "step %s: block[%d]", gmx_step_str(fr1->step, bs), j);
1310 cmp_int(stdout, buf, -1, b1->nsub, b2->nsub);
1311 cmp_int(stdout, buf, -1, b1->id, b2->id);
1313 if ( (b1->nsub == b2->nsub) && (b1->id == b2->id) )
1315 for (i = 0; i < b1->nsub; i++)
1317 t_enxsubblock *s1, *s2;
1322 cmp_int(stdout, buf, -1, (int)s1->type, (int)s2->type);
1323 cmp_gmx_large_int(stdout, buf, s1->nr, s2->nr);
1325 if ((s1->type == s2->type) && (s1->nr == s2->nr))
1329 case xdr_datatype_float:
1330 for (k = 0; k < s1->nr; k++)
1332 cmp_float(stdout, buf, i,
1333 s1->fval[k], s2->fval[k],
1337 case xdr_datatype_double:
1338 for (k = 0; k < s1->nr; k++)
1340 cmp_double(stdout, buf, i,
1341 s1->dval[k], s2->dval[k],
1345 case xdr_datatype_int:
1346 for (k = 0; k < s1->nr; k++)
1348 cmp_int(stdout, buf, i,
1349 s1->ival[k], s2->ival[k]);
1352 case xdr_datatype_large_int:
1353 for (k = 0; k < s1->nr; k++)
1355 cmp_gmx_large_int(stdout, buf,
1356 s1->lval[k], s2->lval[k]);
1359 case xdr_datatype_char:
1360 for (k = 0; k < s1->nr; k++)
1362 cmp_uc(stdout, buf, i,
1363 s1->cval[k], s2->cval[k]);
1366 case xdr_datatype_string:
1367 for (k = 0; k < s1->nr; k++)
1369 cmp_str(stdout, buf, i,
1370 s1->sval[k], s2->sval[k]);
1374 gmx_incons("Unknown data type!!");
1383 void comp_enx(const char *fn1, const char *fn2, real ftol, real abstol, const char *lastener)
1385 int nre, nre1, nre2, block;
1386 ener_file_t in1, in2;
1387 int i, j, maxener, *ind1, *ind2, *have;
1389 gmx_enxnm_t *enm1 = NULL, *enm2 = NULL;
1390 t_enxframe *fr1, *fr2;
1393 fprintf(stdout, "comparing energy file %s and %s\n\n", fn1, fn2);
1395 in1 = open_enx(fn1, "r");
1396 in2 = open_enx(fn2, "r");
1397 do_enxnms(in1, &nre1, &enm1);
1398 do_enxnms(in2, &nre2, &enm2);
1401 fprintf(stdout, "There are %d and %d terms in the energy files\n\n",
1406 fprintf(stdout, "There are %d terms in the energy files\n\n", nre1);
1413 for (i = 0; i < nre1; i++)
1415 for (j = 0; j < nre2; j++)
1417 if (enernm_equal(enm1[i].name, enm2[j].name))
1426 if (nre == 0 || ind1[nre-1] != i)
1428 cmp_str(stdout, "enm", i, enm1[i].name, "-");
1431 for (i = 0; i < nre2; i++)
1435 cmp_str(stdout, "enm", i, "-", enm2[i].name);
1440 for (i = 0; i < nre; i++)
1442 if ((lastener != NULL) && (strstr(enm1[i].name, lastener) != NULL))
1449 fprintf(stdout, "There are %d terms to compare in the energy files\n\n",
1452 for (i = 0; i < maxener; i++)
1454 cmp_str(stdout, "unit", i, enm1[ind1[i]].unit, enm2[ind2[i]].unit);
1461 b1 = do_enx(in1, fr1);
1462 b2 = do_enx(in2, fr2);
1465 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn2, fn1);
1469 fprintf(stdout, "\nEnd of file on %s but not on %s\n", fn1, fn2);
1471 else if (!b1 && !b2)
1473 fprintf(stdout, "\nFiles read successfully\n");
1477 cmp_real(stdout, "t", -1, fr1->t, fr2->t, ftol, abstol);
1478 cmp_int(stdout, "step", -1, fr1->step, fr2->step);
1479 /* We don't want to print the nre mismatch for every frame */
1480 /* cmp_int(stdout,"nre",-1,fr1->nre,fr2->nre); */
1481 if ((fr1->nre >= nre) && (fr2->nre >= nre))
1483 cmp_energies(stdout, fr1->step, fr1->step, fr1->ener, fr2->ener,
1484 enm1, enm2, ftol, abstol, nre, ind1, ind2, maxener);
1486 /*cmp_disres(fr1,fr2,ftol,abstol);*/
1487 cmp_eblocks(fr1, fr2, ftol, abstol);