src/kernel/tpbcmp.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
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  24  * be called official GROMACS. Details are found in the README & COPYING
  25  * files - if they are missing, get the official version at www.gromacs.org.
  26  *
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  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
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  33  * Gallium Rubidium Oxygen Manganese Argon Carbon Silicon
  34  */
  35 /* This file is completely threadsafe - keep it that way! */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include <math.h>
  41 #include <stdio.h>
  42 #include <string.h>
  43 #include "main.h"
  44 #include "macros.h"
  45 #include "smalloc.h"
  46 #include "futil.h"
  47 #include "statutil.h"
  48 #include "sysstuff.h"
  49 #include "txtdump.h"
  50 #include "gmx_fatal.h"
  51 #include "names.h"
  52 #include "tpxio.h"
  53 #include "enxio.h"
  54 #include "mtop_util.h"
  55 #include "string2.h"
  56 #include "tpbcmp.h"
  57
  58 static void cmp_int(FILE *fp,const char *s,int index,int i1,int i2)
  59 {
  60   if (i1 != i2) {
  61     if (index != -1)
  62       fprintf(fp,"%s[%d] (%d - %d)\n",s,index,i1,i2);
  63     else
  64       fprintf(fp,"%s (%d - %d)\n",s,i1,i2);
  65   }
  66 }
  67
  68 static void cmp_gmx_large_int(FILE *fp,const char *s,gmx_large_int_t i1,gmx_large_int_t i2)
  69 {
  70   if (i1 != i2) {
  71     fprintf(fp,"%s (",s);
  72     fprintf(fp,gmx_large_int_pfmt,i1);
  73     fprintf(fp," - ");
  74     fprintf(fp,gmx_large_int_pfmt,i2);
  75     fprintf(fp,")\n");
  76   }
  77 }
  78
  79 static void cmp_us(FILE *fp,const char *s,int index,unsigned short i1,unsigned short i2)
  80 {
  81   if (i1 != i2) {
  82     if (index != -1)
  83       fprintf(fp,"%s[%d] (%d - %d)\n",s,index,i1,i2);
  84     else
  85       fprintf(fp,"%s (%d - %d)\n",s,i1,i2);
  86   }
  87 }
  88
  89 static void cmp_uc(FILE *fp,const char *s,int index,unsigned char i1,unsigned char i2)
  90 {
  91   if (i1 != i2) {
  92     if (index != -1)
  93       fprintf(fp,"%s[%d] (%d - %d)\n",s,index,i1,i2);
  94     else
  95       fprintf(fp,"%s (%d - %d)\n",s,i1,i2);
  96   }
  97 }
  98
  99 static gmx_bool cmp_bool(FILE *fp, const char *s, int index, gmx_bool b1, gmx_bool b2)
 100 {
 101   if (b1) {
 102     b1 = 1;
 103   } else {
 104     b1 = 0;
 105   }
 106   if (b2) {
 107     b2 = 1;
 108   } else {
 109     b2 = 0;
 110   }
 111   if (b1 != b2) {
 112     if (index != -1)
 113       fprintf(fp,"%s[%d] (%s - %s)\n",s,index,
 114               bool_names[b1],bool_names[b2]);
 115     else
 116       fprintf(fp,"%s (%s - %s)\n",s,
 117               bool_names[b1],bool_names[b2]);
 118   }
 119   return b1 && b2;
 120 }
 121
 122 static void cmp_str(FILE *fp, const char *s, int index,
 123                     const char *s1, const char *s2)
 124 {
 125   if (strcmp(s1,s2) != 0) {
 126     if (index != -1)
 127       fprintf(fp,"%s[%d] (%s - %s)\n",s,index,s1,s2);
 128     else
 129       fprintf(fp,"%s (%s - %s)\n",s,s1,s2);
 130   }
 131 }
 132
 133 static gmx_bool equal_real(real i1,real i2,real ftol,real abstol)
 134 {
 135     return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2)<=abstol );
 136 }
 137
 138 static gmx_bool equal_float(float i1,float i2,float ftol,float abstol)
 139 {
 140     return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2)<=abstol );
 141 }
 142
 143 static gmx_bool equal_double(double i1,double i2,real ftol,real abstol)
 144 {
 145     return ( ( 2*fabs(i1 - i2) <= (fabs(i1) + fabs(i2))*ftol ) || fabs(i1-i2)<=abstol );
 146 }
 147
 148 static void
 149 cmp_real(FILE *fp,const char *s,int index,real i1,real i2,real ftol,real abstol)
 150 {
 151   if (!equal_real(i1,i2,ftol,abstol)) {
 152     if (index != -1)
 153       fprintf(fp,"%s[%2d] (%e - %e)\n",s,index,i1,i2);
 154     else
 155       fprintf(fp,"%s (%e - %e)\n",s,i1,i2);
 156   }
 157 }
 158
 159 static void
 160 cmp_float(FILE *fp,const char *s,int index,float i1,float i2,float ftol,float abstol)
 161 {
 162   if (!equal_float(i1,i2,ftol,abstol)) {
 163     if (index != -1)
 164       fprintf(fp,"%s[%2d] (%e - %e)\n",s,index,i1,i2);
 165     else
 166       fprintf(fp,"%s (%e - %e)\n",s,i1,i2);
 167   }
 168 }
 169
 170
 171
 172 static void
 173 cmp_double(FILE *fp,const char *s,int index,double i1,double i2,double ftol,double abstol)
 174 {
 175   if (!equal_double(i1,i2,ftol,abstol)) {
 176     if (index != -1)
 177       fprintf(fp,"%s[%2d] (%16.9e - %16.9e)\n",s,index,i1,i2);
 178     else
 179       fprintf(fp,"%s (%16.9e - %16.9e)\n",s,i1,i2);
 180   }
 181 }
 182
 183 static void cmp_rvec(FILE *fp,const char *s,int index,rvec i1,rvec i2,real ftol,real abstol)
 184 {
 185     if(!equal_real(i1[XX],i2[XX],ftol,abstol) ||
 186        !equal_real(i1[YY],i2[YY],ftol,abstol) ||
 187        !equal_real(i1[ZZ],i2[ZZ],ftol,abstol))
 188     {
 189         if (index != -1)
 190             fprintf(fp,"%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
 191                     s,index,i1[XX],i1[YY],i1[ZZ],i2[XX],i2[YY],i2[ZZ]);
 192         else
 193             fprintf(fp,"%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
 194                     s,i1[XX],i1[YY],i1[ZZ],i2[XX],i2[YY],i2[ZZ]);
 195     }
 196 }
 197
 198 static void cmp_ivec(FILE *fp,const char *s,int index,ivec i1,ivec i2)
 199 {
 200   if ((i1[XX] != i2[XX]) || (i1[YY] != i2[YY]) || (i1[ZZ] != i2[ZZ])) {
 201     if (index != -1)
 202       fprintf(fp,"%s[%5d] (%8d,%8d,%8d - %8d,%8d,%8d)\n",s,index,
 203               i1[XX],i1[YY],i1[ZZ],i2[XX],i2[YY],i2[ZZ]);
 204     else
 205       fprintf(fp,"%s (%8d,%8d,%8d - %8d,%8d,%8d)\n",s,
 206               i1[XX],i1[YY],i1[ZZ],i2[XX],i2[YY],i2[ZZ]);
 207   }
 208 }
 209
 210 static void cmp_ilist(FILE *fp,int ftype,t_ilist *il1,t_ilist *il2)
 211 {
 212   int i;
 213   char buf[256];
 214
 215   fprintf(fp,"comparing ilist %s\n",interaction_function[ftype].name);
 216   sprintf(buf,"%s->nr",interaction_function[ftype].name);
 217   cmp_int(fp,buf,-1,il1->nr,il2->nr);
 218   sprintf(buf,"%s->iatoms",interaction_function[ftype].name);
 219   if (((il1->nr > 0) && (!il1->iatoms)) ||
 220       ((il2->nr > 0) && (!il2->iatoms)) ||
 221       ((il1->nr != il2->nr)))
 222     fprintf(fp,"Comparing radically different topologies - %s is different\n",
 223             buf);
 224   else
 225     for(i=0; (i<il1->nr); i++)
 226       cmp_int(fp,buf,i,il1->iatoms[i],il2->iatoms[i]);
 227 }
 228
 229 void cmp_iparm(FILE *fp,const char *s,t_functype ft,
 230                t_iparams ip1,t_iparams ip2,real ftol,real abstol)
 231 {
 232   int i;
 233   gmx_bool bDiff;
 234
 235   bDiff=FALSE;
 236   for(i=0; i<MAXFORCEPARAM && !bDiff; i++)
 237     bDiff = !equal_real(ip1.generic.buf[i],ip2.generic.buf[i],ftol,abstol);
 238   if (bDiff) {
 239     fprintf(fp,"%s1: ",s);
 240     pr_iparams(fp,ft,&ip1);
 241     fprintf(fp,"%s2: ",s);
 242     pr_iparams(fp,ft,&ip2);
 243   }
 244 }
 245
 246 void cmp_iparm_AB(FILE *fp,const char *s,t_functype ft,t_iparams ip1,real ftol,real abstol)
 247 {
 248   int nrfpA,nrfpB,p0,i;
 249   gmx_bool bDiff;
 250
 251   /* Normally the first parameter is perturbable */
 252   p0 = 0;
 253   nrfpA = interaction_function[ft].nrfpA;
 254   nrfpB = interaction_function[ft].nrfpB;
 255   if (ft == F_PDIHS) {
 256     nrfpB = 2;
 257   } else if (interaction_function[ft].flags & IF_TABULATED) {
 258     /* For tabulated interactions only the second parameter is perturbable */
 259     p0 = 1;
 260     nrfpB = 1;
 261   }
 262   bDiff=FALSE;
 263   for(i=0; i<nrfpB && !bDiff; i++) {
 264     bDiff = !equal_real(ip1.generic.buf[p0+i],ip1.generic.buf[nrfpA+i],ftol,abstol);
 265   }
 266   if (bDiff) {
 267     fprintf(fp,"%s: ",s);
 268     pr_iparams(fp,ft,&ip1);
 269   }
 270 }
 271
 272 static void cmp_idef(FILE *fp,t_idef *id1,t_idef *id2,real ftol,real abstol)
 273 {
 274   int i;
 275   char buf1[64],buf2[64];
 276
 277   fprintf(fp,"comparing idef\n");
 278   if (id2) {
 279     cmp_int(fp,"idef->ntypes",-1,id1->ntypes,id2->ntypes);
 280     cmp_int(fp,"idef->atnr",  -1,id1->atnr,id2->atnr);
 281     for(i=0; (i<id1->ntypes); i++) {
 282       sprintf(buf1,"idef->functype[%d]",i);
 283       sprintf(buf2,"idef->iparam[%d]",i);
 284       cmp_int(fp,buf1,i,(int)id1->functype[i],(int)id2->functype[i]);
 285       cmp_iparm(fp,buf2,id1->functype[i],
 286                 id1->iparams[i],id2->iparams[i],ftol,abstol);
 287     }
 288     cmp_real(fp,"fudgeQQ",-1,id1->fudgeQQ,id2->fudgeQQ,ftol,abstol);
 289     for(i=0; (i<F_NRE); i++)
 290       cmp_ilist(fp,i,&(id1->il[i]),&(id2->il[i]));
 291   } else {
 292     for(i=0; (i<id1->ntypes); i++)
 293       cmp_iparm_AB(fp,"idef->iparam",id1->functype[i],id1->iparams[i],ftol,abstol);
 294   }
 295 }
 296
 297 static void cmp_block(FILE *fp,t_block *b1,t_block *b2,const char *s)
 298 {
 299   int i,j,k;
 300   char buf[32];
 301
 302   fprintf(fp,"comparing block %s\n",s);
 303   sprintf(buf,"%s.nr",s);
 304   cmp_int(fp,buf,-1,b1->nr,b2->nr);
 305 }
 306
 307 static void cmp_blocka(FILE *fp,t_blocka *b1,t_blocka *b2,const char *s)
 308 {
 309   int i,j,k;
 310   char buf[32];
 311
 312   fprintf(fp,"comparing blocka %s\n",s);
 313   sprintf(buf,"%s.nr",s);
 314   cmp_int(fp,buf,-1,b1->nr,b2->nr);
 315   sprintf(buf,"%s.nra",s);
 316   cmp_int(fp,buf,-1,b1->nra,b2->nra);
 317 }
 318
 319 static void cmp_atom(FILE *fp,int index,t_atom *a1,t_atom *a2,real ftol,real abstol)
 320 {
 321   int  i;
 322   char buf[256];
 323
 324   if (a2) {
 325     cmp_us(fp,"atom.type",index,a1->type,a2->type);
 326     cmp_us(fp,"atom.ptype",index,a1->ptype,a2->ptype);
 327     cmp_int(fp,"atom.resind",index,a1->resind,a2->resind);
 328     cmp_int(fp,"atom.atomnumber",index,a1->atomnumber,a2->atomnumber);
 329     cmp_real(fp,"atom.m",index,a1->m,a2->m,ftol,abstol);
 330     cmp_real(fp,"atom.q",index,a1->q,a2->q,ftol,abstol);
 331     cmp_us(fp,"atom.typeB",index,a1->typeB,a2->typeB);
 332     cmp_real(fp,"atom.mB",index,a1->mB,a2->mB,ftol,abstol);
 333     cmp_real(fp,"atom.qB",index,a1->qB,a2->qB,ftol,abstol);
 334   } else {
 335     cmp_us(fp,"atom.type",index,a1->type,a1->typeB);
 336     cmp_real(fp,"atom.m",index,a1->m,a1->mB,ftol,abstol);
 337     cmp_real(fp,"atom.q",index,a1->q,a1->qB,ftol,abstol);
 338   }
 339 }
 340
 341 static void cmp_atoms(FILE *fp,t_atoms *a1,t_atoms *a2,real ftol, real abstol)
 342 {
 343   int i;
 344
 345   fprintf(fp,"comparing atoms\n");
 346
 347   if (a2) {
 348     cmp_int(fp,"atoms->nr",-1,a1->nr,a2->nr);
 349     for(i=0; (i<a1->nr); i++)
 350       cmp_atom(fp,i,&(a1->atom[i]),&(a2->atom[i]),ftol,abstol);
 351   } else {
 352     for(i=0; (i<a1->nr); i++)
 353       cmp_atom(fp,i,&(a1->atom[i]),NULL,ftol,abstol);
 354   }
 355 }
 356
 357 static void cmp_top(FILE *fp,t_topology *t1,t_topology *t2,real ftol, real abstol)
 358 {
 359   int i;
 360
 361   fprintf(fp,"comparing top\n");
 362   if (t2) {
 363     cmp_idef(fp,&(t1->idef),&(t2->idef),ftol,abstol);
 364     cmp_atoms(fp,&(t1->atoms),&(t2->atoms),ftol,abstol);
 365     cmp_block(fp,&t1->cgs,&t2->cgs,"cgs");
 366     cmp_block(fp,&t1->mols,&t2->mols,"mols");
 367     cmp_blocka(fp,&t1->excls,&t2->excls,"excls");
 368   } else {
 369     cmp_idef(fp,&(t1->idef),NULL,ftol,abstol);
 370     cmp_atoms(fp,&(t1->atoms),NULL,ftol,abstol);
 371   }
 372 }
 373
 374 static void cmp_groups(FILE *fp,gmx_groups_t *g0,gmx_groups_t *g1,
 375                        int natoms0,int natoms1)
 376 {
 377   int  i,j,ndiff;
 378   char buf[32];
 379
 380   fprintf(fp,"comparing groups\n");
 381
 382   for(i=0; i<egcNR; i++) {
 383     sprintf(buf,"grps[%d].nr",i);
 384     cmp_int(fp,buf,-1,g0->grps[i].nr,g1->grps[i].nr);
 385     if (g0->grps[i].nr == g1->grps[i].nr) {
 386       for(j=0; j<g0->grps[i].nr; j++) {
 387           sprintf(buf,"grps[%d].name[%d]",i,j);
 388           cmp_str(fp,buf,-1,
 389                   *g0->grpname[g0->grps[i].nm_ind[j]],
 390                   *g1->grpname[g1->grps[i].nm_ind[j]]);
 391       }
 392     }
 393     cmp_int(fp,"ngrpnr",i,g0->ngrpnr[i],g1->ngrpnr[i]);
 394     if (g0->ngrpnr[i] == g1->ngrpnr[i] && natoms0 == natoms1 &&
 395         (g0->grpnr[i] != NULL || g1->grpnr[i] != NULL)) {
 396       for(j=0; j<natoms0; j++) {
 397         cmp_int(fp,gtypes[i],j,ggrpnr(g0,i,j),ggrpnr(g1,i,j));
 398       }
 399     }
 400   }
 401   /* We have compared the names in the groups lists,
 402    * so we can skip the grpname list comparison.
 403    */
 404 }
 405
 406 static void cmp_rvecs(FILE *fp,const char *title,int n,rvec x1[],rvec x2[],
 407                       gmx_bool bRMSD,real ftol,real abstol)
 408 {
 409   int i,m;
 410   double d,ssd;
 411
 412   if (bRMSD) {
 413     ssd = 0;
 414     for(i=0; (i<n); i++) {
 415       for(m=0; m<DIM; m++) {
 416         d = x1[i][m] - x2[i][m];
 417         ssd += d*d;
 418       }
 419     }
 420     fprintf(fp,"%s RMSD %g\n",title,sqrt(ssd/n));
 421   } else {
 422     for(i=0; (i<n); i++) {
 423       cmp_rvec(fp,title,i,x1[i],x2[i],ftol,abstol);
 424     }
 425   }
 426 }
 427
 428
 429 /* Similar to cmp_rvecs, but this routine scales the allowed absolute tolerance
 430  * by the RMS of the force components of x1.
 431  */
 432 static void cmp_rvecs_rmstol(FILE *fp,const char *title,int n,rvec x1[],rvec x2[],
 433                              real ftol,real abstol)
 434 {
 435     int i,m;
 436     double d;
 437     double ave_x1,rms_x1;
 438
 439     /* It is tricky to compare real values, in particular forces that
 440      * are sums of lots of terms where the final value might be close to 0.0.
 441      * To get a reference magnitude we calculate the RMS value of each
 442      * component in x1, and then set the allowed absolute tolerance to the
 443      * relative tolerance times this RMS magnitude.
 444      */
 445     ave_x1 = 0.0;
 446     for(i=0;i<n;i++)
 447     {
 448         for(m=0;m<DIM;m++)
 449         {
 450             ave_x1 += x1[i][m];
 451         }
 452     }
 453     ave_x1 /= n*DIM;
 454
 455     rms_x1 = 0.0;
 456     for(i=0; (i<n); i++)
 457     {
 458         for(m=0;m<DIM;m++)
 459         {
 460             d       = x1[i][m] - ave_x1;
 461             rms_x1 += d*d;
 462         }
 463     }
 464     rms_x1 = sqrt(rms_x1/(DIM*n));
 465     /* And now do the actual comparision with a hopefully realistic abstol. */
 466     for(i=0; (i<n); i++)
 467     {
 468         cmp_rvec(fp,title,i,x1[i],x2[i],ftol,abstol*rms_x1);
 469     }
 470 }
 471
 472 static void cmp_grpopts(FILE *fp,t_grpopts *opt1,t_grpopts *opt2,real ftol, real abstol)
 473 {
 474   int i,j;
 475   char buf1[256],buf2[256];
 476
 477   cmp_int(fp,"inputrec->grpopts.ngtc",-1,  opt1->ngtc,opt2->ngtc);
 478   cmp_int(fp,"inputrec->grpopts.ngacc",-1, opt1->ngacc,opt2->ngacc);
 479   cmp_int(fp,"inputrec->grpopts.ngfrz",-1, opt1->ngfrz,opt2->ngfrz);
 480   cmp_int(fp,"inputrec->grpopts.ngener",-1,opt1->ngener,opt2->ngener);
 481   for(i=0; (i<min(opt1->ngtc,opt2->ngtc)); i++) {
 482     cmp_real(fp,"inputrec->grpopts.nrdf",i,opt1->nrdf[i],opt2->nrdf[i],ftol,abstol);
 483     cmp_real(fp,"inputrec->grpopts.ref_t",i,opt1->ref_t[i],opt2->ref_t[i],ftol,abstol);
 484     cmp_real(fp,"inputrec->grpopts.tau_t",i,opt1->tau_t[i],opt2->tau_t[i],ftol,abstol);
 485     cmp_int(fp,"inputrec->grpopts.annealing",i,opt1->annealing[i],opt2->annealing[i]);
 486     cmp_int(fp,"inputrec->grpopts.anneal_npoints",i,
 487             opt1->anneal_npoints[i],opt2->anneal_npoints[i]);
 488     if(opt1->anneal_npoints[i]==opt2->anneal_npoints[i]) {
 489       sprintf(buf1,"inputrec->grpopts.anneal_time[%d]",i);
 490       sprintf(buf2,"inputrec->grpopts.anneal_temp[%d]",i);
 491       for(j=0;j<opt1->anneal_npoints[i];j++) {
 492         cmp_real(fp,buf1,j,opt1->anneal_time[i][j],opt2->anneal_time[i][j],ftol,abstol);
 493         cmp_real(fp,buf2,j,opt1->anneal_temp[i][j],opt2->anneal_temp[i][j],ftol,abstol);
 494       }
 495     }
 496   }
 497   if (opt1->ngener == opt2->ngener) {
 498     for(i=0; i<opt1->ngener; i++)
 499       for(j=i; j<opt1->ngener; j++) {
 500         sprintf(buf1,"inputrec->grpopts.egp_flags[%d]",i);
 501         cmp_int(fp,buf1,j,
 502                 opt1->egp_flags[opt1->ngener*i+j],
 503                 opt2->egp_flags[opt1->ngener*i+j]);
 504       }
 505   }
 506   for(i=0; (i<min(opt1->ngacc,opt2->ngacc)); i++)
 507     cmp_rvec(fp,"inputrec->grpopts.acc",i,opt1->acc[i],opt2->acc[i],ftol,abstol);
 508   for(i=0; (i<min(opt1->ngfrz,opt2->ngfrz)); i++)
 509     cmp_ivec(fp,"inputrec->grpopts.nFreeze",i,opt1->nFreeze[i],opt2->nFreeze[i]);
 510 }
 511
 512 static void cmp_cosines(FILE *fp,const char *s,t_cosines c1[DIM],t_cosines c2[DIM],real ftol, real abstol)
 513 {
 514   int i,m;
 515   char buf[256];
 516
 517   for(m=0; (m<DIM); m++) {
 518     sprintf(buf,"inputrec->%s[%d]",s,m);
 519     cmp_int(fp,buf,0,c1->n,c2->n);
 520     for(i=0; (i<min(c1->n,c2->n)); i++) {
 521       cmp_real(fp,buf,i,c1->a[i],c2->a[i],ftol,abstol);
 522       cmp_real(fp,buf,i,c1->phi[i],c2->phi[i],ftol,abstol);
 523     }
 524   }
 525 }
 526 static void cmp_adress(FILE *fp,t_adress *ad1,t_adress *ad2,
 527                        real ftol,real abstol)
 528 {
 529   cmp_int(fp,"ir->adress->type" ,-1,ad1->type,ad2->type);
 530   cmp_real(fp,"ir->adress->const_wf" ,-1,ad1->const_wf,ad2->const_wf,ftol,abstol);
 531   cmp_real(fp,"ir->adress->ex_width" ,-1,ad1->ex_width,ad2->ex_width,ftol,abstol);
 532   cmp_real(fp,"ir->adress->hy_width" ,-1,ad1->hy_width,ad2->hy_width,ftol,abstol);
 533   cmp_int(fp,"ir->adress->icor" ,-1,ad1->icor,ad2->icor);
 534   cmp_int(fp,"ir->adress->site" ,-1,ad1->site,ad2->site);
 535   cmp_rvec(fp,"ir->adress->refs" ,-1,ad1->refs,ad2->refs,ftol,abstol);
 536   cmp_real(fp,"ir->adress->ex_forcecap", -1,ad1->ex_forcecap,ad2->ex_forcecap,ftol,abstol);
 537 }
 538
 539 static void cmp_pull(FILE *fp,t_pull *pull1,t_pull *pull2,real ftol, real abstol)
 540 {
 541   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");
 542 }
 543
 544 static void cmp_simtempvals(FILE *fp,t_simtemp *simtemp1,t_simtemp *simtemp2, int n_lambda, real ftol, real abstol)
 545 {
 546   int i;
 547   cmp_int(fp,"inputrec->simtempvals->eSimTempScale",-1,simtemp1->eSimTempScale,simtemp2->eSimTempScale);
 548   cmp_real(fp,"inputrec->simtempvals->simtemp_high",-1,simtemp1->simtemp_high,simtemp2->simtemp_high,ftol,abstol);
 549   cmp_real(fp,"inputrec->simtempvals->simtemp_low",-1,simtemp1->simtemp_low,simtemp2->simtemp_low,ftol,abstol);
 550   for(i=0; i<n_lambda; i++)
 551   {
 552       cmp_real(fp,"inputrec->simtempvals->temperatures",-1,simtemp1->temperatures[i],simtemp2->temperatures[i],ftol,abstol);
 553   }
 554 }
 555
 556 static void cmp_expandedvals(FILE *fp,t_expanded *expand1,t_expanded *expand2,int n_lambda, real ftol, real abstol)
 557 {
 558   int i;
 559
 560   cmp_bool(fp,"inputrec->fepvals->bInit_weights",-1,expand1->bInit_weights,expand2->bInit_weights);
 561   cmp_bool(fp,"inputrec->fepvals->bWLoneovert",-1,expand1->bWLoneovert,expand2->bWLoneovert);
 562
 563   for(i=0; i<n_lambda; i++)
 564   {
 565       cmp_real(fp,"inputrec->expandedvals->init_lambda_weights",-1,
 566                expand1->init_lambda_weights[i],expand2->init_lambda_weights[i],ftol,abstol);
 567   }
 568
 569   cmp_int(fp,"inputrec->expandedvals->lambda-stats", -1,expand1->elamstats,expand2->elamstats);
 570   cmp_int(fp,"inputrec->expandedvals->lambda-mc-move", -1,expand1->elmcmove,expand2->elmcmove);
 571   cmp_int(fp,"inputrec->expandedvals->lmc-repeats",-1,expand1->lmc_repeats,expand2->lmc_repeats);
 572   cmp_int(fp,"inputrec->expandedvals->lmc-gibbsdelta",-1,expand1->gibbsdeltalam,expand2->gibbsdeltalam);
 573   cmp_int(fp,"inputrec->expandedvals->lmc-forced-nstart",-1,expand1->lmc_forced_nstart,expand2->lmc_forced_nstart);
 574   cmp_int(fp,"inputrec->expandedvals->lambda-weights-equil",-1,expand1->elmceq,expand2->elmceq);
 575   cmp_int(fp,"inputrec->expandedvals->,weight-equil-number-all-lambda",-1,expand1->equil_n_at_lam,expand2->equil_n_at_lam);
 576   cmp_int(fp,"inputrec->expandedvals->weight-equil-number-samples",-1,expand1->equil_samples,expand2->equil_samples);
 577   cmp_int(fp,"inputrec->expandedvals->weight-equil-number-steps",-1,expand1->equil_steps,expand2->equil_steps);
 578   cmp_real(fp,"inputrec->expandedvals->weight-equil-wl-delta",-1,expand1->equil_wl_delta,expand2->equil_wl_delta,ftol,abstol);
 579   cmp_real(fp,"inputrec->expandedvals->weight-equil-count-ratio",-1,expand1->equil_ratio,expand2->equil_ratio,ftol,abstol);
 580   cmp_bool(fp,"inputrec->expandedvals->symmetrized-transition-matrix",-1,expand1->bSymmetrizedTMatrix,expand2->bSymmetrizedTMatrix);
 581   cmp_int(fp,"inputrec->expandedvals->nstTij",-1,expand1->nstTij,expand2->nstTij);
 582   cmp_int(fp,"inputrec->expandedvals->mininum-var-min",-1,expand1->minvarmin,expand2->minvarmin); /*default is reasonable */
 583   cmp_int(fp,"inputrec->expandedvals->weight-c-range",-1,expand1->c_range,expand2->c_range); /* default is just C=0 */
 584   cmp_real(fp,"inputrec->expandedvals->wl-scale",-1,expand1->wl_scale,expand2->wl_scale,ftol,abstol);
 585   cmp_real(fp,"inputrec->expandedvals->init-wl-delta",-1,expand1->init_wl_delta,expand2->init_wl_delta,ftol,abstol);
 586   cmp_real(fp,"inputrec->expandedvals->wl-ratio",-1,expand1->wl_ratio,expand2->wl_ratio,ftol,abstol);
 587   cmp_int(fp,"inputrec->expandedvals->nstexpanded",-1,expand1->nstexpanded,expand2->nstexpanded);
 588   cmp_int(fp,"inputrec->expandedvals->lmc-seed",-1,expand1->lmc_seed,expand2->lmc_seed);
 589   cmp_real(fp,"inputrec->expandedvals->mc-temperature",-1,expand1->mc_temp,expand2->mc_temp,ftol,abstol);
 590 }
 591
 592 static void cmp_fepvals(FILE *fp,t_lambda *fep1,t_lambda *fep2,real ftol, real abstol)
 593 {
 594   int i,j;
 595   cmp_int(fp,"inputrec->nstdhdl",-1,fep1->nstdhdl,fep2->nstdhdl);
 596   cmp_double(fp,"inputrec->fepvals->init_fep_state",-1,fep1->init_fep_state,fep2->init_fep_state,ftol,abstol);
 597   cmp_double(fp,"inputrec->fepvals->delta_lambda",-1,fep1->delta_lambda,fep2->delta_lambda,ftol,abstol);
 598   cmp_int(fp,"inputrec->fepvals->n_lambda",-1,fep1->n_lambda,fep2->n_lambda);
 599   for(i=0; i<efptNR;i++)
 600   {
 601       for(j=0; j<min(fep1->n_lambda,fep2->n_lambda); j++)
 602       {
 603           cmp_double(fp,"inputrec->fepvals->all_lambda",-1,fep1->all_lambda[i][j],fep2->all_lambda[i][j],ftol,abstol);
 604       }
 605   }
 606   cmp_real(fp,"inputrec->fepvals->sc_alpha",-1,fep1->sc_alpha,fep2->sc_alpha,ftol,abstol);
 607   cmp_int(fp,"inputrec->fepvals->sc_power",-1,fep1->sc_power,fep2->sc_power);
 608   cmp_real(fp,"inputrec->fepvals->sc_r_power",-1,fep1->sc_r_power,fep2->sc_r_power,ftol,abstol);
 609   cmp_real(fp,"inputrec->fepvals->sc_sigma",-1,fep1->sc_sigma,fep2->sc_sigma,ftol,abstol);
 610   cmp_bool(fp,"inputrec->fepvals->bPrintEnergy",-1,fep1->bPrintEnergy,fep1->bPrintEnergy);
 611   cmp_bool(fp,"inputrec->fepvals->bScCoul",-1,fep1->bScCoul,fep1->bScCoul);
 612   cmp_int(fp,"inputrec->separate_dhdl_file",-1,fep1->separate_dhdl_file,fep2->separate_dhdl_file);
 613   cmp_int(fp,"inputrec->dhdl_derivatives",-1,fep1->dhdl_derivatives,fep2->dhdl_derivatives);
 614   cmp_int(fp,"inputrec->dh_hist_size",-1,fep1->dh_hist_size,fep2->dh_hist_size);
 615   cmp_double(fp,"inputrec->dh_hist_spacing",-1,fep1->dh_hist_spacing,fep2->dh_hist_spacing,ftol,abstol);
 616 }
 617
 618 static void cmp_inputrec(FILE *fp,t_inputrec *ir1,t_inputrec *ir2,real ftol, real abstol)
 619 {
 620   fprintf(fp,"comparing inputrec\n");
 621
 622   /* gcc 2.96 doesnt like these defines at all, but issues a huge list
 623    * of warnings. Maybe it will change in future versions, but for the
 624    * moment I've spelled them out instead. /EL 000820
 625    * #define CIB(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
 626    * #define CII(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
 627    * #define CIR(s) cmp_real(fp,"inputrec->"#s,0,ir1->##s,ir2->##s,ftol)
 628    */
 629   cmp_int(fp,"inputrec->eI",-1,ir1->eI,ir2->eI);
 630   cmp_gmx_large_int(fp,"inputrec->nsteps",ir1->nsteps,ir2->nsteps);
 631   cmp_gmx_large_int(fp,"inputrec->init_step",ir1->init_step,ir2->init_step);
 632   cmp_int(fp,"inputrec->simulation_part",-1,ir1->simulation_part,ir2->simulation_part);
 633   cmp_int(fp,"inputrec->ePBC",-1,ir1->ePBC,ir2->ePBC);
 634   cmp_int(fp,"inputrec->bPeriodicMols",-1,ir1->bPeriodicMols,ir2->bPeriodicMols);
 635   cmp_int(fp,"inputrec->cutoff_scheme",-1,ir1->cutoff_scheme,ir2->cutoff_scheme);
 636   cmp_int(fp,"inputrec->ns_type",-1,ir1->ns_type,ir2->ns_type);
 637   cmp_int(fp,"inputrec->nstlist",-1,ir1->nstlist,ir2->nstlist);
 638   cmp_int(fp,"inputrec->ndelta",-1,ir1->ndelta,ir2->ndelta);
 639   cmp_int(fp,"inputrec->nstcomm",-1,ir1->nstcomm,ir2->nstcomm);
 640   cmp_int(fp,"inputrec->comm_mode",-1,ir1->comm_mode,ir2->comm_mode);
 641   cmp_int(fp,"inputrec->nstcheckpoint",-1,ir1->nstcheckpoint,ir2->nstcheckpoint);
 642   cmp_int(fp,"inputrec->nstlog",-1,ir1->nstlog,ir2->nstlog);
 643   cmp_int(fp,"inputrec->nstxout",-1,ir1->nstxout,ir2->nstxout);
 644   cmp_int(fp,"inputrec->nstvout",-1,ir1->nstvout,ir2->nstvout);
 645   cmp_int(fp,"inputrec->nstfout",-1,ir1->nstfout,ir2->nstfout);
 646   cmp_int(fp,"inputrec->nstcalcenergy",-1,ir1->nstcalcenergy,ir2->nstcalcenergy);
 647   cmp_int(fp,"inputrec->nstenergy",-1,ir1->nstenergy,ir2->nstenergy);
 648   cmp_int(fp,"inputrec->nstxtcout",-1,ir1->nstxtcout,ir2->nstxtcout);
 649   cmp_double(fp,"inputrec->init_t",-1,ir1->init_t,ir2->init_t,ftol,abstol);
 650   cmp_double(fp,"inputrec->delta_t",-1,ir1->delta_t,ir2->delta_t,ftol,abstol);
 651   cmp_real(fp,"inputrec->xtcprec",-1,ir1->xtcprec,ir2->xtcprec,ftol,abstol);
 652   cmp_real(fp,"inputrec->fourierspacing",-1,ir1->fourier_spacing,ir2->fourier_spacing,ftol,abstol);
 653   cmp_int(fp,"inputrec->nkx",-1,ir1->nkx,ir2->nkx);
 654   cmp_int(fp,"inputrec->nky",-1,ir1->nky,ir2->nky);
 655   cmp_int(fp,"inputrec->nkz",-1,ir1->nkz,ir2->nkz);
 656   cmp_int(fp,"inputrec->pme_order",-1,ir1->pme_order,ir2->pme_order);
 657   cmp_real(fp,"inputrec->ewald_rtol",-1,ir1->ewald_rtol,ir2->ewald_rtol,ftol,abstol);
 658   cmp_int(fp,"inputrec->ewald_geometry",-1,ir1->ewald_geometry,ir2->ewald_geometry);
 659   cmp_real(fp,"inputrec->epsilon_surface",-1,ir1->epsilon_surface,ir2->epsilon_surface,ftol,abstol);
 660   cmp_int(fp,"inputrec->bOptFFT",-1,ir1->bOptFFT,ir2->bOptFFT);
 661   cmp_int(fp,"inputrec->bContinuation",-1,ir1->bContinuation,ir2->bContinuation);
 662   cmp_int(fp,"inputrec->bShakeSOR",-1,ir1->bShakeSOR,ir2->bShakeSOR);
 663   cmp_int(fp,"inputrec->etc",-1,ir1->etc,ir2->etc);
 664   cmp_int(fp,"inputrec->bPrintNHChains",-1,ir1->bPrintNHChains,ir2->bPrintNHChains);
 665   cmp_int(fp,"inputrec->epc",-1,ir1->epc,ir2->epc);
 666   cmp_int(fp,"inputrec->epct",-1,ir1->epct,ir2->epct);
 667   cmp_real(fp,"inputrec->tau_p",-1,ir1->tau_p,ir2->tau_p,ftol,abstol);
 668   cmp_rvec(fp,"inputrec->ref_p(x)",-1,ir1->ref_p[XX],ir2->ref_p[XX],ftol,abstol);
 669   cmp_rvec(fp,"inputrec->ref_p(y)",-1,ir1->ref_p[YY],ir2->ref_p[YY],ftol,abstol);
 670   cmp_rvec(fp,"inputrec->ref_p(z)",-1,ir1->ref_p[ZZ],ir2->ref_p[ZZ],ftol,abstol);
 671   cmp_rvec(fp,"inputrec->compress(x)",-1,ir1->compress[XX],ir2->compress[XX],ftol,abstol);
 672   cmp_rvec(fp,"inputrec->compress(y)",-1,ir1->compress[YY],ir2->compress[YY],ftol,abstol);
 673   cmp_rvec(fp,"inputrec->compress(z)",-1,ir1->compress[ZZ],ir2->compress[ZZ],ftol,abstol);
 674   cmp_int(fp,"refcoord_scaling",-1,ir1->refcoord_scaling,ir2->refcoord_scaling);
 675   cmp_rvec(fp,"inputrec->posres_com",-1,ir1->posres_com,ir2->posres_com,ftol,abstol);
 676   cmp_rvec(fp,"inputrec->posres_comB",-1,ir1->posres_comB,ir2->posres_comB,ftol,abstol);
 677   cmp_real(fp,"inputrec->verletbuf_drift",-1,ir1->verletbuf_drift,ir2->verletbuf_drift,ftol,abstol);
 678   cmp_real(fp,"inputrec->rlist",-1,ir1->rlist,ir2->rlist,ftol,abstol);
 679   cmp_real(fp,"inputrec->rlistlong",-1,ir1->rlistlong,ir2->rlistlong,ftol,abstol);
 680   cmp_int(fp,"inputrec->nstcalclr",-1,ir1->nstcalclr,ir2->nstcalclr);
 681   cmp_real(fp,"inputrec->rtpi",-1,ir1->rtpi,ir2->rtpi,ftol,abstol);
 682   cmp_int(fp,"inputrec->coulombtype",-1,ir1->coulombtype,ir2->coulombtype);
 683   cmp_int(fp,"inputrec->coulomb_modifier",-1,ir1->coulomb_modifier,ir2->coulomb_modifier);
 684   cmp_real(fp,"inputrec->rcoulomb_switch",-1,ir1->rcoulomb_switch,ir2->rcoulomb_switch,ftol,abstol);
 685   cmp_real(fp,"inputrec->rcoulomb",-1,ir1->rcoulomb,ir2->rcoulomb,ftol,abstol);
 686   cmp_int(fp,"inputrec->vdwtype",-1,ir1->vdwtype,ir2->vdwtype);
 687   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);
 688   cmp_real(fp,"inputrec->rvdw",-1,ir1->rvdw,ir2->rvdw,ftol,abstol);
 689   cmp_real(fp,"inputrec->epsilon_r",-1,ir1->epsilon_r,ir2->epsilon_r,ftol,abstol);
 690   cmp_real(fp,"inputrec->epsilon_rf",-1,ir1->epsilon_rf,ir2->epsilon_rf,ftol,abstol);
 691   cmp_real(fp,"inputrec->tabext",-1,ir1->tabext,ir2->tabext,ftol,abstol);
 692   cmp_int(fp,"inputrec->implicit_solvent",-1,ir1->implicit_solvent,ir2->implicit_solvent);
 693   cmp_int(fp,"inputrec->gb_algorithm",-1,ir1->gb_algorithm,ir2->gb_algorithm);
 694   cmp_int(fp,"inputrec->nstgbradii",-1,ir1->nstgbradii,ir2->nstgbradii);
 695   cmp_real(fp,"inputrec->rgbradii",-1,ir1->rgbradii,ir2->rgbradii,ftol,abstol);
 696   cmp_real(fp,"inputrec->gb_saltconc",-1,ir1->gb_saltconc,ir2->gb_saltconc,ftol,abstol);
 697   cmp_real(fp,"inputrec->gb_epsilon_solvent",-1,ir1->gb_epsilon_solvent,ir2->gb_epsilon_solvent,ftol,abstol);
 698   cmp_real(fp,"inputrec->gb_obc_alpha",-1,ir1->gb_obc_alpha,ir2->gb_obc_alpha,ftol,abstol);
 699   cmp_real(fp,"inputrec->gb_obc_beta",-1,ir1->gb_obc_beta,ir2->gb_obc_beta,ftol,abstol);
 700   cmp_real(fp,"inputrec->gb_obc_gamma",-1,ir1->gb_obc_gamma,ir2->gb_obc_gamma,ftol,abstol);
 701   cmp_real(fp,"inputrec->gb_dielectric_offset",-1,ir1->gb_dielectric_offset,ir2->gb_dielectric_offset,ftol,abstol);
 702   cmp_int(fp,"inputrec->sa_algorithm",-1,ir1->sa_algorithm,ir2->sa_algorithm);
 703   cmp_real(fp,"inputrec->sa_surface_tension",-1,ir1->sa_surface_tension,ir2->sa_surface_tension,ftol,abstol);
 704
 705   cmp_int(fp,"inputrec->eDispCorr",-1,ir1->eDispCorr,ir2->eDispCorr);
 706   cmp_real(fp,"inputrec->shake_tol",-1,ir1->shake_tol,ir2->shake_tol,ftol,abstol);
 707   cmp_int(fp,"inputrec->efep",-1,ir1->efep,ir2->efep);
 708   cmp_fepvals(fp,ir1->fepvals,ir2->fepvals,ftol,abstol);
 709   cmp_int(fp,"inputrec->bSimTemp",-1,ir1->bSimTemp,ir2->bSimTemp);
 710   if ((ir1->bSimTemp == ir2->bSimTemp) && (ir1->bSimTemp))
 711   {
 712       cmp_simtempvals(fp,ir1->simtempvals,ir2->simtempvals,min(ir1->fepvals->n_lambda,ir2->fepvals->n_lambda),ftol,abstol);
 713   }
 714   cmp_int(fp,"inputrec->bExpanded",-1,ir1->bExpanded,ir2->bExpanded);
 715   if ((ir1->bExpanded == ir2->bExpanded) && (ir1->bExpanded))
 716   {
 717       cmp_expandedvals(fp,ir1->expandedvals,ir2->expandedvals,min(ir1->fepvals->n_lambda,ir2->fepvals->n_lambda),ftol,abstol);
 718   }
 719   cmp_int(fp,"inputrec->nwall",-1,ir1->nwall,ir2->nwall);
 720   cmp_int(fp,"inputrec->wall_type",-1,ir1->wall_type,ir2->wall_type);
 721   cmp_int(fp,"inputrec->wall_atomtype[0]",-1,ir1->wall_atomtype[0],ir2->wall_atomtype[0]);
 722   cmp_int(fp,"inputrec->wall_atomtype[1]",-1,ir1->wall_atomtype[1],ir2->wall_atomtype[1]);
 723   cmp_real(fp,"inputrec->wall_density[0]",-1,ir1->wall_density[0],ir2->wall_density[0],ftol,abstol);
 724   cmp_real(fp,"inputrec->wall_density[1]",-1,ir1->wall_density[1],ir2->wall_density[1],ftol,abstol);
 725   cmp_real(fp,"inputrec->wall_ewald_zfac",-1,ir1->wall_ewald_zfac,ir2->wall_ewald_zfac,ftol,abstol);
 726
 727   cmp_int(fp,"inputrec->ePull",-1,ir1->ePull,ir2->ePull);
 728   if (ir1->ePull == ir2->ePull && ir1->ePull != epullNO)
 729     cmp_pull(fp,ir1->pull,ir2->pull,ftol,abstol);
 730
 731   cmp_int(fp,"inputrec->eDisre",-1,ir1->eDisre,ir2->eDisre);
 732   cmp_real(fp,"inputrec->dr_fc",-1,ir1->dr_fc,ir2->dr_fc,ftol,abstol);
 733   cmp_int(fp,"inputrec->eDisreWeighting",-1,ir1->eDisreWeighting,ir2->eDisreWeighting);
 734   cmp_int(fp,"inputrec->bDisreMixed",-1,ir1->bDisreMixed,ir2->bDisreMixed);
 735   cmp_int(fp,"inputrec->nstdisreout",-1,ir1->nstdisreout,ir2->nstdisreout);
 736   cmp_real(fp,"inputrec->dr_tau",-1,ir1->dr_tau,ir2->dr_tau,ftol,abstol);
 737   cmp_real(fp,"inputrec->orires_fc",-1,ir1->orires_fc,ir2->orires_fc,ftol,abstol);
 738   cmp_real(fp,"inputrec->orires_tau",-1,ir1->orires_tau,ir2->orires_tau,ftol,abstol);
 739   cmp_int(fp,"inputrec->nstorireout",-1,ir1->nstorireout,ir2->nstorireout);
 740   cmp_real(fp,"inputrec->dihre_fc",-1,ir1->dihre_fc,ir2->dihre_fc,ftol,abstol);
 741   cmp_real(fp,"inputrec->em_stepsize",-1,ir1->em_stepsize,ir2->em_stepsize,ftol,abstol);
 742   cmp_real(fp,"inputrec->em_tol",-1,ir1->em_tol,ir2->em_tol,ftol,abstol);
 743   cmp_int(fp,"inputrec->niter",-1,ir1->niter,ir2->niter);
 744   cmp_real(fp,"inputrec->fc_stepsize",-1,ir1->fc_stepsize,ir2->fc_stepsize,ftol,abstol);
 745   cmp_int(fp,"inputrec->nstcgsteep",-1,ir1->nstcgsteep,ir2->nstcgsteep);
 746   cmp_int(fp,"inputrec->nbfgscorr",0,ir1->nbfgscorr,ir2->nbfgscorr);
 747   cmp_int(fp,"inputrec->eConstrAlg",-1,ir1->eConstrAlg,ir2->eConstrAlg);
 748   cmp_int(fp,"inputrec->nProjOrder",-1,ir1->nProjOrder,ir2->nProjOrder);
 749   cmp_real(fp,"inputrec->LincsWarnAngle",-1,ir1->LincsWarnAngle,ir2->LincsWarnAngle,ftol,abstol);
 750   cmp_int(fp,"inputrec->nLincsIter",-1,ir1->nLincsIter,ir2->nLincsIter);
 751   cmp_real(fp,"inputrec->bd_fric",-1,ir1->bd_fric,ir2->bd_fric,ftol,abstol);
 752   cmp_int(fp,"inputrec->ld_seed",-1,ir1->ld_seed,ir2->ld_seed);
 753   cmp_real(fp,"inputrec->cos_accel",-1,ir1->cos_accel,ir2->cos_accel,ftol,abstol);
 754   cmp_rvec(fp,"inputrec->deform(a)",-1,ir1->deform[XX],ir2->deform[XX],ftol,abstol);
 755   cmp_rvec(fp,"inputrec->deform(b)",-1,ir1->deform[YY],ir2->deform[YY],ftol,abstol);
 756   cmp_rvec(fp,"inputrec->deform(c)",-1,ir1->deform[ZZ],ir2->deform[ZZ],ftol,abstol);
 757
 758
 759   cmp_bool(fp,"ir->bAdress->type" ,-1,ir1->bAdress,ir2->bAdress);
 760   if (ir1->bAdress && ir2->bAdress) {
 761       cmp_adress(fp,ir1->adress,ir2->adress,ftol,abstol);
 762   }
 763
 764   cmp_int(fp,"inputrec->userint1",-1,ir1->userint1,ir2->userint1);
 765   cmp_int(fp,"inputrec->userint2",-1,ir1->userint2,ir2->userint2);
 766   cmp_int(fp,"inputrec->userint3",-1,ir1->userint3,ir2->userint3);
 767   cmp_int(fp,"inputrec->userint4",-1,ir1->userint4,ir2->userint4);
 768   cmp_real(fp,"inputrec->userreal1",-1,ir1->userreal1,ir2->userreal1,ftol,abstol);
 769   cmp_real(fp,"inputrec->userreal2",-1,ir1->userreal2,ir2->userreal2,ftol,abstol);
 770   cmp_real(fp,"inputrec->userreal3",-1,ir1->userreal3,ir2->userreal3,ftol,abstol);
 771   cmp_real(fp,"inputrec->userreal4",-1,ir1->userreal4,ir2->userreal4,ftol,abstol);
 772   cmp_grpopts(fp,&(ir1->opts),&(ir2->opts),ftol,abstol);
 773   cmp_cosines(fp,"ex",ir1->ex,ir2->ex,ftol,abstol);
 774   cmp_cosines(fp,"et",ir1->et,ir2->et,ftol,abstol);
 775 }
 776
 777 static void comp_pull_AB(FILE *fp,t_pull *pull,real ftol,real abstol)
 778 {
 779   int i;
 780
 781   for(i=0; i<pull->ngrp+1; i++) {
 782     fprintf(fp,"comparing pull group %d\n",i);
 783     cmp_real(fp,"pullgrp->k",-1,pull->grp[i].k,pull->grp[i].kB,ftol,abstol);
 784   }
 785 }
 786
 787 static void comp_state(t_state *st1, t_state *st2,
 788                        gmx_bool bRMSD,real ftol,real abstol)
 789 {
 790   int i,j,nc;
 791
 792   fprintf(stdout,"comparing flags\n");
 793   cmp_int(stdout,"flags",-1,st1->flags,st2->flags);
 794   fprintf(stdout,"comparing box\n");
 795   cmp_rvecs(stdout,"box",DIM,st1->box,st2->box,FALSE,ftol,abstol);
 796   fprintf(stdout,"comparing box_rel\n");
 797   cmp_rvecs(stdout,"box_rel",DIM,st1->box_rel,st2->box_rel,FALSE,ftol,abstol);
 798   fprintf(stdout,"comparing boxv\n");
 799   cmp_rvecs(stdout,"boxv",DIM,st1->boxv,st2->boxv,FALSE,ftol,abstol);
 800   if (st1->flags & (1<<estSVIR_PREV)) {
 801     fprintf(stdout,"comparing shake vir_prev\n");
 802     cmp_rvecs_rmstol(stdout,"svir_prev",DIM,st1->svir_prev,st2->svir_prev,ftol,abstol);
 803   }
 804   if (st1->flags & (1<<estFVIR_PREV)) {
 805     fprintf(stdout,"comparing force vir_prev\n");
 806     cmp_rvecs_rmstol(stdout,"fvir_prev",DIM,st1->fvir_prev,st2->fvir_prev,ftol,abstol);
 807   }
 808   if (st1->flags & (1<<estPRES_PREV)) {
 809     fprintf(stdout,"comparing prev_pres\n");
 810     cmp_rvecs_rmstol(stdout,"pres_prev",DIM,st1->pres_prev,st2->pres_prev,ftol,abstol);
 811   }
 812   cmp_int(stdout,"ngtc",-1,st1->ngtc,st2->ngtc);
 813   cmp_int(stdout,"nhchainlength",-1,st1->nhchainlength,st2->nhchainlength);
 814   if (st1->ngtc == st2->ngtc && st1->nhchainlength == st2->nhchainlength){
 815     for(i=0; i<st1->ngtc; i++) {
 816       nc = i*st1->nhchainlength;
 817       for(j=0; j<nc; j++) {
 818         cmp_real(stdout,"nosehoover_xi",
 819                  i,st1->nosehoover_xi[nc+j],st2->nosehoover_xi[nc+j],ftol,abstol);
 820       }
 821     }
 822   }
 823   cmp_int(stdout,"nnhpres",-1,st1->nnhpres,st2->nnhpres);
 824   if (st1->nnhpres == st2->nnhpres && st1->nhchainlength == st2->nhchainlength) {
 825     for(i=0; i<st1->nnhpres; i++) {
 826       nc = i*st1->nhchainlength;
 827       for(j=0; j<nc; j++) {
 828         cmp_real(stdout,"nosehoover_xi",
 829                  i,st1->nhpres_xi[nc+j],st2->nhpres_xi[nc+j],ftol,abstol);
 830       }
 831     }
 832   }
 833
 834   cmp_int(stdout,"natoms",-1,st1->natoms,st2->natoms);
 835   if (st1->natoms == st2->natoms) {
 836     if ((st1->flags & (1<<estX)) && (st2->flags & (1<<estX))) {
 837       fprintf(stdout,"comparing x\n");
 838       cmp_rvecs(stdout,"x",st1->natoms,st1->x,st2->x,bRMSD,ftol,abstol);
 839     }
 840     if ((st1->flags & (1<<estV)) && (st2->flags & (1<<estV))) {
 841       fprintf(stdout,"comparing v\n");
 842       cmp_rvecs(stdout,"v",st1->natoms,st1->v,st2->v,bRMSD,ftol,abstol);
 843     }
 844   }
 845 }
 846
 847 void comp_tpx(const char *fn1,const char *fn2,
 848               gmx_bool bRMSD,real ftol,real abstol)
 849 {
 850   const char  *ff[2];
 851   t_tpxheader sh[2];
 852   t_inputrec  ir[2];
 853   t_state     state[2];
 854   gmx_mtop_t  mtop[2];
 855   t_topology  top[2];
 856   int         i;
 857
 858   ff[0]=fn1;
 859   ff[1]=fn2;
 860   for(i=0; i<(fn2 ? 2 : 1); i++) {
 861     read_tpx_state(ff[i],&(ir[i]),&state[i],NULL,&(mtop[i]));
 862   }
 863   if (fn2) {
 864     cmp_inputrec(stdout,&ir[0],&ir[1],ftol,abstol);
 865     /* Convert gmx_mtop_t to t_topology.
 866      * We should implement direct mtop comparison,
 867      * but it might be useful to keep t_topology comparison as an option.
 868      */
 869     top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
 870     top[1] = gmx_mtop_t_to_t_topology(&mtop[1]);
 871     cmp_top(stdout,&top[0],&top[1],ftol,abstol);
 872     cmp_groups(stdout,&mtop[0].groups,&mtop[1].groups,
 873                mtop[0].natoms,mtop[1].natoms);
 874     comp_state(&state[0],&state[1],bRMSD,ftol,abstol);
 875   } else {
 876     if (ir[0].efep == efepNO) {
 877       fprintf(stdout,"inputrec->efep = %s\n",efep_names[ir[0].efep]);
 878     } else {
 879       if (ir[0].ePull != epullNO) {
 880         comp_pull_AB(stdout,ir->pull,ftol,abstol);
 881       }
 882       /* Convert gmx_mtop_t to t_topology.
 883        * We should implement direct mtop comparison,
 884        * but it might be useful to keep t_topology comparison as an option.
 885        */
 886       top[0] = gmx_mtop_t_to_t_topology(&mtop[0]);
 887       cmp_top(stdout,&top[0],NULL,ftol,abstol);
 888     }
 889   }
 890 }
 891
 892 void comp_frame(FILE *fp, t_trxframe *fr1, t_trxframe *fr2,
 893                 gmx_bool bRMSD, real ftol,real abstol)
 894 {
 895   fprintf(fp,"\n");
 896   cmp_int(fp,"flags",-1,fr1->flags,fr2->flags);
 897   cmp_int(fp,"not_ok",-1,fr1->not_ok,fr2->not_ok);
 898   cmp_int(fp,"natoms",-1,fr1->natoms,fr2->natoms);
 899   cmp_real(fp,"t0",-1,fr1->t0,fr2->t0,ftol,abstol);
 900   if (cmp_bool(fp,"bTitle",-1,fr1->bTitle,fr2->bTitle))
 901     cmp_str(fp,"title", -1, fr1->title, fr2->title);
 902   if (cmp_bool(fp,"bStep",-1,fr1->bStep,fr2->bStep))
 903     cmp_int(fp,"step",-1,fr1->step,fr2->step);
 904   cmp_int(fp,"step",-1,fr1->step,fr2->step);
 905   if (cmp_bool(fp,"bTime",-1,fr1->bTime,fr2->bTime))
 906     cmp_real(fp,"time",-1,fr1->time,fr2->time,ftol,abstol);
 907   if (cmp_bool(fp,"bLambda",-1,fr1->bLambda,fr2->bLambda))
 908     cmp_real(fp,"lambda",-1,fr1->lambda,fr2->lambda,ftol,abstol);
 909   if (cmp_bool(fp,"bAtoms",-1,fr1->bAtoms,fr2->bAtoms))
 910     cmp_atoms(fp,fr1->atoms,fr2->atoms,ftol,abstol);
 911   if (cmp_bool(fp,"bPrec",-1,fr1->bPrec,fr2->bPrec))
 912     cmp_real(fp,"prec",-1,fr1->prec,fr2->prec,ftol,abstol);
 913   if (cmp_bool(fp,"bX",-1,fr1->bX,fr2->bX))
 914     cmp_rvecs(fp,"x",min(fr1->natoms,fr2->natoms),fr1->x,fr2->x,bRMSD,ftol,abstol);
 915   if (cmp_bool(fp,"bV",-1,fr1->bV,fr2->bV))
 916     cmp_rvecs(fp,"v",min(fr1->natoms,fr2->natoms),fr1->v,fr2->v,bRMSD,ftol,abstol);
 917   if (cmp_bool(fp,"bF",-1,fr1->bF,fr2->bF))
 918     cmp_rvecs_rmstol(fp,"f",min(fr1->natoms,fr2->natoms),fr1->f,fr2->f,ftol,abstol);
 919   if (cmp_bool(fp,"bBox",-1,fr1->bBox,fr2->bBox))
 920     cmp_rvecs(fp,"box",3,fr1->box,fr2->box,FALSE,ftol,abstol);
 921 }
 922
 923 void comp_trx(const output_env_t oenv,const char *fn1, const char *fn2,
 924               gmx_bool bRMSD,real ftol,real abstol)
 925 {
 926   int i;
 927   const char *fn[2];
 928   t_trxframe fr[2];
 929   t_trxstatus *status[2];
 930   gmx_bool b[2];
 931
 932   fn[0]=fn1;
 933   fn[1]=fn2;
 934   fprintf(stderr,"Comparing trajectory files %s and %s\n",fn1,fn2);
 935   for (i=0; i<2; i++)
 936     b[i] = read_first_frame(oenv,&status[i],fn[i],&fr[i],TRX_READ_X|TRX_READ_V|TRX_READ_F);
 937
 938   if (b[0] && b[1]) {
 939     do {
 940       comp_frame(stdout, &(fr[0]), &(fr[1]), bRMSD, ftol, abstol);
 941
 942       for (i=0; i<2; i++)
 943         b[i] = read_next_frame(oenv,status[i],&fr[i]);
 944     } while (b[0] && b[1]);
 945
 946     for (i=0; i<2; i++) {
 947       if (b[i] && !b[1-i])
 948         fprintf(stdout,"\nEnd of file on %s but not on %s\n",fn[1-i],fn[i]);
 949       close_trj(status[i]);
 950     }
 951   }
 952   if (!b[0] && !b[1])
 953     fprintf(stdout,"\nBoth files read correctly\n");
 954 }
 955
 956 static real ener_tensor_diag(int n,int *ind1,int *ind2,
 957                              gmx_enxnm_t *enm1,
 958                              int *tensi,int i,
 959                              t_energy e1[],t_energy e2[])
 960 {
 961   int  d1,d2;
 962   int  len;
 963   int  j;
 964   real prod1,prod2;
 965   int  nfound;
 966
 967   d1 = tensi[i]/DIM;
 968   d2 = tensi[i] - d1*DIM;
 969
 970   /* Find the diagonal elements d1 and d2 */
 971   len = strlen(enm1[ind1[i]].name);
 972   prod1 = 1;
 973   prod2 = 1;
 974   nfound = 0;
 975   for(j=0; j<n; j++) {
 976     if (tensi[j] >= 0 &&
 977         strlen(enm1[ind1[j]].name) == len &&
 978         strncmp(enm1[ind1[i]].name,enm1[ind1[j]].name,len-2) == 0 &&
 979         (tensi[j] == d1*DIM+d1 || tensi[j] == d2*DIM+d2)) {
 980       prod1 *= fabs(e1[ind1[j]].e);
 981       prod2 *= fabs(e2[ind2[j]].e);
 982       nfound++;
 983     }
 984   }
 985
 986   if (nfound == 2) {
 987     return 0.5*(sqrt(prod1) + sqrt(prod2));
 988   } else {
 989     return 0;
 990   }
 991 }
 992
 993 static gmx_bool enernm_equal(const char *nm1,const char *nm2)
 994 {
 995   int len1,len2;
 996
 997   len1 = strlen(nm1);
 998   len2 = strlen(nm2);
 999
1000   /* Remove " (bar)" at the end of a name */
1001   if (len1 > 6 && strcmp(nm1+len1-6," (bar)") == 0) {
1002     len1 -= 6;
1003   }
1004   if (len2 > 6 && strcmp(nm2+len2-6," (bar)") == 0) {
1005     len2 -= 6;
1006   }
1007
1008   return (len1 == len2 && gmx_strncasecmp(nm1,nm2,len1) == 0);
1009 }
1010
1011 static void cmp_energies(FILE *fp,int step1,int step2,
1012                          t_energy e1[],t_energy e2[],
1013                          gmx_enxnm_t *enm1,gmx_enxnm_t *enm2,
1014                          real ftol,real abstol,
1015                          int nre,int *ind1,int *ind2,int maxener)
1016 {
1017   int  i,ii;
1018   int  *tensi,len,d1,d2;
1019   real ftol_i,abstol_i;
1020
1021   snew(tensi,maxener);
1022   /* Check for tensor elements ending on "-XX", "-XY", ... , "-ZZ" */
1023   for(i=0; (i<maxener); i++) {
1024     ii = ind1[i];
1025     tensi[i] = -1;
1026     len = strlen(enm1[ii].name);
1027     if (len > 3 && enm1[ii].name[len-3] == '-') {
1028       d1 = enm1[ii].name[len-2] - 'X';
1029       d2 = enm1[ii].name[len-1] - 'X';
1030       if (d1 >= 0 && d1 < DIM &&
1031           d2 >= 0 && d2 < DIM) {
1032         tensi[i] = d1*DIM + d2;
1033       }
1034     }
1035   }
1036
1037   for(i=0; (i<maxener); i++) {
1038     /* Check if this is an off-diagonal tensor element */
1039     if (tensi[i] >= 0 && tensi[i] != 0 && tensi[i] != 4 && tensi[i] != 8) {
1040       /* Turn on the relative tolerance check (4 is maximum relative diff.) */
1041       ftol_i = 5;
1042       /* Do the relative tolerance through an absolute tolerance times
1043        * the size of diagonal components of the tensor.
1044        */
1045       abstol_i = ftol*ener_tensor_diag(nre,ind1,ind2,enm1,tensi,i,e1,e2);
1046       if (debug) {
1047         fprintf(debug,"tensor '%s' val %f diag %f\n",
1048                 enm1[i].name,e1[i].e,abstol_i/ftol);
1049       }
1050       if (abstol_i > 0) {
1051         /* We found a diagonal, we need to check with the minimum tolerance */
1052         abstol_i = min(abstol_i,abstol);
1053       } else {
1054         /* We did not find a diagonal, ignore the relative tolerance check */
1055         abstol_i = abstol;
1056       }
1057     } else {
1058       ftol_i   = ftol;
1059       abstol_i = abstol;
1060     }
1061     if (!equal_real(e1[ind1[i]].e,e2[ind2[i]].e,ftol_i,abstol_i)) {
1062       fprintf(fp,"%-15s  step %3d:  %12g,  step %3d: %12g\n",
1063               enm1[ind1[i]].name,
1064               step1,e1[ind1[i]].e,
1065               step2,e2[ind2[i]].e);
1066     }
1067   }
1068
1069   sfree(tensi);
1070 }
1071
1072 #if 0
1073 static void cmp_disres(t_enxframe *fr1,t_enxframe *fr2,real ftol, real abstol)
1074 {
1075   int i;
1076   char bav[64],bt[64],bs[22];
1077
1078   cmp_int(stdout,"ndisre",-1,fr1->ndisre,fr2->ndisre);
1079   if ((fr1->ndisre == fr2->ndisre) && (fr1->ndisre > 0)) {
1080     sprintf(bav,"step %s: disre rav",gmx_step_str(fr1->step,bs));
1081     sprintf(bt, "step %s: disre  rt",gmx_step_str(fr1->step,bs));
1082     for(i=0; (i<fr1->ndisre); i++) {
1083       cmp_real(stdout,bav,i,fr1->disre_rm3tav[i],fr2->disre_rm3tav[i],ftol,abstol);
1084       cmp_real(stdout,bt ,i,fr1->disre_rt[i]    ,fr2->disre_rt[i]    ,ftol,abstol);
1085     }
1086   }
1087 }
1088 #endif
1089
1090 static void cmp_eblocks(t_enxframe *fr1,t_enxframe *fr2,real ftol, real abstol)
1091 {
1092     int i,j,k;
1093     char buf[64],bs[22];
1094
1095     cmp_int(stdout,"nblock",-1,fr1->nblock,fr2->nblock);
1096     if ((fr1->nblock == fr2->nblock) && (fr1->nblock > 0))
1097     {
1098         for(j=0; (j<fr1->nblock); j++)
1099         {
1100             t_enxblock *b1, *b2; /* convenience vars */
1101
1102             b1=&(fr1->block[j]);
1103             b2=&(fr2->block[j]);
1104
1105             sprintf(buf,"step %s: block[%d]",gmx_step_str(fr1->step,bs),j);
1106             cmp_int(stdout,buf,-1,b1->nsub,b2->nsub);
1107             cmp_int(stdout,buf,-1,b1->id,b2->id);
1108
1109             if ( (b1->nsub==b2->nsub) && (b1->id==b2->id) )
1110             {
1111                 for(i=0;i<b1->nsub;i++)
1112                 {
1113                     t_enxsubblock *s1, *s2;
1114
1115                     s1=&(b1->sub[i]);
1116                     s2=&(b2->sub[i]);
1117
1118                     cmp_int(stdout, buf, -1, (int)s1->type, (int)s2->type);
1119                     cmp_gmx_large_int(stdout, buf, s1->nr, s2->nr);
1120
1121                     if ((s1->type == s2->type) && (s1->nr == s2->nr))
1122                     {
1123                         switch(s1->type)
1124                         {
1125                             case xdr_datatype_float:
1126                                 for(k=0;k<s1->nr;k++)
1127                                 {
1128                                     cmp_float(stdout, buf, i,
1129                                              s1->fval[k], s2->fval[k],
1130                                              ftol, abstol);
1131                                 }
1132                                 break;
1133                             case xdr_datatype_double:
1134                                 for(k=0;k<s1->nr;k++)
1135                                 {
1136                                     cmp_double(stdout, buf, i,
1137                                              s1->dval[k], s2->dval[k],
1138                                              ftol, abstol);
1139                                 }
1140                                 break;
1141                             case xdr_datatype_int:
1142                                 for(k=0;k<s1->nr;k++)
1143                                 {
1144                                     cmp_int(stdout, buf, i,
1145                                             s1->ival[k], s2->ival[k]);
1146                                 }
1147                                 break;
1148                             case xdr_datatype_large_int:
1149                                 for(k=0;k<s1->nr;k++)
1150                                 {
1151                                     cmp_gmx_large_int(stdout, buf,
1152                                                       s1->lval[k], s2->lval[k]);
1153                                 }
1154                                 break;
1155                             case xdr_datatype_char:
1156                                 for(k=0;k<s1->nr;k++)
1157                                 {
1158                                     cmp_uc(stdout, buf, i,
1159                                            s1->cval[k], s2->cval[k]);
1160                                 }
1161                                 break;
1162                             case xdr_datatype_string:
1163                                 for(k=0;k<s1->nr;k++)
1164                                 {
1165                                     cmp_str(stdout, buf, i,
1166                                             s1->sval[k], s2->sval[k]);
1167                                 }
1168                                 break;
1169                             default:
1170                                 gmx_incons("Unknown data type!!");
1171                         }
1172                     }
1173                 }
1174             }
1175         }
1176     }
1177 }
1178
1179 void comp_enx(const char *fn1,const char *fn2,real ftol,real abstol,const char *lastener)
1180 {
1181   int        nre,nre1,nre2,block;
1182   ener_file_t in1, in2;
1183   int        i,j,maxener,*ind1,*ind2,*have;
1184   char       buf[256];
1185   gmx_enxnm_t *enm1=NULL,*enm2=NULL;
1186   t_enxframe *fr1,*fr2;
1187   gmx_bool       b1,b2;
1188
1189   fprintf(stdout,"comparing energy file %s and %s\n\n",fn1,fn2);
1190
1191   in1 = open_enx(fn1,"r");
1192   in2 = open_enx(fn2,"r");
1193   do_enxnms(in1,&nre1,&enm1);
1194   do_enxnms(in2,&nre2,&enm2);
1195   if (nre1 != nre2) {
1196     fprintf(stdout,"There are %d and %d terms in the energy files\n\n",
1197             nre1,nre2);
1198   } else {
1199     fprintf(stdout,"There are %d terms in the energy files\n\n",nre1);
1200   }
1201
1202   snew(ind1,nre1);
1203   snew(ind2,nre2);
1204   snew(have,nre2);
1205   nre = 0;
1206   for(i=0; i<nre1; i++) {
1207     for(j=0; j<nre2; j++) {
1208       if (enernm_equal(enm1[i].name,enm2[j].name)) {
1209         ind1[nre] = i;
1210         ind2[nre] = j;
1211         have[j] = 1;
1212         nre++;
1213         break;
1214       }
1215     }
1216     if (nre == 0 || ind1[nre-1] != i) {
1217       cmp_str(stdout,"enm",i,enm1[i].name,"-");
1218     }
1219   }
1220   for(i=0; i<nre2; i++) {
1221     if (have[i] == 0) {
1222       cmp_str(stdout,"enm",i,"-",enm2[i].name);
1223     }
1224   }
1225
1226   maxener = nre;
1227   for(i=0; i<nre; i++) {
1228     if ((lastener != NULL) && (strstr(enm1[i].name,lastener) != NULL)) {
1229       maxener=i+1;
1230       break;
1231     }
1232   }
1233
1234   fprintf(stdout,"There are %d terms to compare in the energy files\n\n",
1235           maxener);
1236
1237   for(i=0; i<maxener; i++) {
1238     cmp_str(stdout,"unit",i,enm1[ind1[i]].unit,enm2[ind2[i]].unit);
1239   }
1240
1241   snew(fr1,1);
1242   snew(fr2,1);
1243   do {
1244     b1 = do_enx(in1,fr1);
1245     b2 = do_enx(in2,fr2);
1246     if (b1 && !b2)
1247       fprintf(stdout,"\nEnd of file on %s but not on %s\n",fn2,fn1);
1248     else if (!b1 && b2)
1249       fprintf(stdout,"\nEnd of file on %s but not on %s\n",fn1,fn2);
1250     else if (!b1 && !b2)
1251       fprintf(stdout,"\nFiles read successfully\n");
1252     else {
1253       cmp_real(stdout,"t",-1,fr1->t,fr2->t,ftol,abstol);
1254       cmp_int(stdout,"step",-1,fr1->step,fr2->step);
1255       /* We don't want to print the nre mismatch for every frame */
1256       /* cmp_int(stdout,"nre",-1,fr1->nre,fr2->nre); */
1257       if ((fr1->nre >= nre) && (fr2->nre >= nre))
1258         cmp_energies(stdout,fr1->step,fr1->step,fr1->ener,fr2->ener,
1259                      enm1,enm2,ftol,abstol,nre,ind1,ind2,maxener);
1260       /*cmp_disres(fr1,fr2,ftol,abstol);*/
1261       cmp_eblocks(fr1,fr2,ftol,abstol);
1262     }
1263   } while (b1 && b2);
1264
1265   close_enx(in1);
1266   close_enx(in2);
1267
1268   free_enxframe(fr2);
1269   sfree(fr2);
1270   free_enxframe(fr1);
1271   sfree(fr1);
1272 }