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45 #include "gmx_fatal.h"
59 #include "mtop_util.h"
63 static real minthird=-1.0/3.0,minsixth=-1.0/6.0;
81 gmx_large_int_t nsteps;
82 gmx_large_int_t npoints;
90 static double mypow(double x,double y)
98 static int *select_it(int nre,char *nm[],int *nset)
103 gmx_bool bVerbose = TRUE;
105 if ((getenv("VERBOSE")) != NULL)
108 fprintf(stderr,"Select the terms you want from the following list\n");
109 fprintf(stderr,"End your selection with 0\n");
112 for(k=0; (k<nre); ) {
113 for(j=0; (j<4) && (k<nre); j++,k++)
114 fprintf(stderr," %3d=%14s",k+1,nm[k]);
115 fprintf(stderr,"\n");
121 if(1 != scanf("%d",&n))
123 gmx_fatal(FARGS,"Error reading user input");
125 if ((n>0) && (n<=nre))
130 for(i=(*nset)=0; (i<nre); i++)
139 static int strcount(const char *s1,const char *s2)
142 while (s1 && s2 && (toupper(s1[n]) == toupper(s2[n])))
147 static void chomp(char *buf)
149 int len = strlen(buf);
151 while ((len > 0) && (buf[len-1] == '\n')) {
157 static int *select_by_name(int nre,gmx_enxnm_t *nm,int *nset)
160 int n,k,kk,j,i,nmatch,nind,nss;
162 gmx_bool bEOF,bVerbose = TRUE,bLong=FALSE;
163 char *ptr,buf[STRLEN];
164 const char *fm4="%3d %-14s";
165 const char *fm2="%3d %-34s";
168 if ((getenv("VERBOSE")) != NULL)
171 fprintf(stderr,"\n");
172 fprintf(stderr,"Select the terms you want from the following list by\n");
173 fprintf(stderr,"selecting either (part of) the name or the number or a combination.\n");
174 fprintf(stderr,"End your selection with an empty line or a zero.\n");
175 fprintf(stderr,"-------------------------------------------------------------------\n");
179 for(k=0; k<nre; k++) {
180 newnm[k] = strdup(nm[k].name);
181 /* Insert dashes in all the names */
182 while ((ptr = strchr(newnm[k],' ')) != NULL) {
188 fprintf(stderr,"\n");
191 for(kk=k; kk<k+4; kk++) {
192 if (kk < nre && strlen(nm[kk].name) > 14) {
200 fprintf(stderr,fm4,k+1,newnm[k]);
206 fprintf(stderr,fm2,k+1,newnm[k]);
215 fprintf(stderr,"\n\n");
221 while (!bEOF && (fgets2(buf,STRLEN-1,stdin))) {
222 /* Remove newlines */
228 /* Empty line means end of input */
229 bEOF = (strlen(buf) == 0);
234 /* First try to read an integer */
235 nss = sscanf(ptr,"%d",&nind);
237 /* Zero means end of input */
240 } else if ((1<=nind) && (nind<=nre)) {
243 fprintf(stderr,"number %d is out of range\n",nind);
247 /* Now try to read a string */
250 for(nind=0; nind<nre; nind++) {
251 if (gmx_strcasecmp(newnm[nind],ptr) == 0) {
259 for(nind=0; nind<nre; nind++) {
260 if (gmx_strncasecmp(newnm[nind],ptr,i) == 0) {
266 fprintf(stderr,"String '%s' does not match anything\n",ptr);
271 /* Look for the first space, and remove spaces from there */
272 if ((ptr = strchr(ptr,' ')) != NULL) {
275 } while (!bEOF && (ptr && (strlen(ptr) > 0)));
280 for(i=(*nset)=0; (i<nre); i++)
287 gmx_fatal(FARGS,"No energy terms selected");
289 for(i=0; (i<nre); i++)
296 static void get_orires_parms(const char *topnm,
297 int *nor,int *nex,int **label,real **obs)
308 read_tpx(topnm,&ir,box,&natoms,NULL,NULL,NULL,&mtop);
309 top = gmx_mtop_generate_local_top(&mtop,&ir);
311 ip = top->idef.iparams;
312 iatom = top->idef.il[F_ORIRES].iatoms;
314 /* Count how many distance restraint there are... */
315 nb = top->idef.il[F_ORIRES].nr;
317 gmx_fatal(FARGS,"No orientation restraints in topology!\n");
323 for(i=0; i<nb; i+=3) {
324 (*label)[i/3] = ip[iatom[i]].orires.label;
325 (*obs)[i/3] = ip[iatom[i]].orires.obs;
326 if (ip[iatom[i]].orires.ex >= *nex)
327 *nex = ip[iatom[i]].orires.ex+1;
329 fprintf(stderr,"Found %d orientation restraints with %d experiments",
333 static int get_bounds(const char *topnm,
334 real **bounds,int **index,int **dr_pair,int *npairs,
335 gmx_mtop_t *mtop,gmx_localtop_t **ltop,t_inputrec *ir)
338 t_functype *functype;
340 int natoms,i,j,k,type,ftype,natom;
348 read_tpx(topnm,ir,box,&natoms,NULL,NULL,NULL,mtop);
350 top = gmx_mtop_generate_local_top(mtop,ir);
353 functype = top->idef.functype;
354 ip = top->idef.iparams;
356 /* Count how many distance restraint there are... */
357 nb=top->idef.il[F_DISRES].nr;
359 gmx_fatal(FARGS,"No distance restraints in topology!\n");
361 /* Allocate memory */
366 /* Fill the bound array */
368 for(i=0; (i<top->idef.ntypes); i++) {
370 if (ftype == F_DISRES) {
372 label1 = ip[i].disres.label;
373 b[nb] = ip[i].disres.up1;
380 /* Fill the index array */
382 disres = &(top->idef.il[F_DISRES]);
383 iatom = disres->iatoms;
384 for(i=j=k=0; (i<disres->nr); ) {
386 ftype = top->idef.functype[type];
387 natom = interaction_function[ftype].nratoms+1;
388 if (label1 != top->idef.iparams[type].disres.label) {
390 label1 = top->idef.iparams[type].disres.label;
399 gmx_incons("get_bounds for distance restraints");
407 static void calc_violations(real rt[],real rav3[],int nb,int index[],
408 real bounds[],real *viol,double *st,double *sa)
410 const real sixth=1.0/6.0;
412 double rsum,rav,sumaver,sumt;
416 for(i=0; (i<nb); i++) {
419 for(j=index[i]; (j<index[i+1]); j++) {
421 viol[j] += mypow(rt[j],-3.0);
423 rsum += mypow(rt[j],-6);
425 rsum = max(0.0,mypow(rsum,-sixth)-bounds[i]);
426 rav = max(0.0,mypow(rav, -sixth)-bounds[i]);
435 static void analyse_disre(const char *voutfn, int nframes,
436 real violaver[], real bounds[], int index[],
437 int pair[], int nbounds,
438 const output_env_t oenv)
441 double sum,sumt,sumaver;
444 /* Subtract bounds from distances, to calculate violations */
445 calc_violations(violaver,violaver,
446 nbounds,pair,bounds,NULL,&sumt,&sumaver);
449 fprintf(stdout,"\nSum of violations averaged over simulation: %g nm\n",
451 fprintf(stdout,"Largest violation averaged over simulation: %g nm\n\n",
454 vout=xvgropen(voutfn,"r\\S-3\\N average violations","DR Index","nm",
458 for(i=0; (i<nbounds); i++) {
459 /* Do ensemble averaging */
461 for(j=pair[i]; (j<pair[i+1]); j++)
462 sumaver += sqr(violaver[j]/nframes);
463 sumaver = max(0.0,mypow(sumaver,minsixth)-bounds[i]);
466 sum = max(sum,sumaver);
467 fprintf(vout,"%10d %10.5e\n",index[i],sumaver);
470 for(j=0; (j<dr.ndr); j++)
471 fprintf(vout,"%10d %10.5e\n",j,mypow(violaver[j]/nframes,minthird));
475 fprintf(stdout,"\nSum of violations averaged over simulation: %g nm\n",
477 fprintf(stdout,"Largest violation averaged over simulation: %g nm\n\n",sum);
479 do_view(oenv,voutfn,"-graphtype bar");
482 static void einstein_visco(const char *fn,const char *fni,int nsets,
483 int nframes,real **sum,
484 real V,real T,int nsteps,double time[],
485 const output_env_t oenv)
488 double av[4],avold[4];
495 dt = (time[1]-time[0]);
498 for(i=0; i<=nsets; i++)
500 fp0=xvgropen(fni,"Shear viscosity integral",
501 "Time (ps)","(kg m\\S-1\\N s\\S-1\\N ps)",oenv);
502 fp1=xvgropen(fn,"Shear viscosity using Einstein relation",
503 "Time (ps)","(kg m\\S-1\\N s\\S-1\\N)",oenv);
504 for(i=1; i<nf4; i++) {
505 fac = dt*nframes/nsteps;
506 for(m=0; m<=nsets; m++)
508 for(j=0; j<nframes-i; j++) {
509 for(m=0; m<nsets; m++) {
510 di = sqr(fac*(sum[m][j+i]-sum[m][j]));
513 av[nsets] += di/nsets;
516 /* Convert to SI for the viscosity */
517 fac = (V*NANO*NANO*NANO*PICO*1e10)/(2*BOLTZMANN*T)/(nframes-i);
518 fprintf(fp0,"%10g",time[i]-time[0]);
519 for(m=0; (m<=nsets); m++) {
521 fprintf(fp0," %10g",av[m]);
524 fprintf(fp1,"%10g",0.5*(time[i]+time[i-1])-time[0]);
525 for(m=0; (m<=nsets); m++) {
526 fprintf(fp1," %10g",(av[m]-avold[m])/dt);
546 gmx_large_int_t nst_min;
549 static void clear_ee_sum(ee_sum_t *ees)
557 static void add_ee_sum(ee_sum_t *ees,double sum,int np)
563 static void add_ee_av(ee_sum_t *ees)
567 av = ees->sum/ees->np;
574 static double calc_ee2(int nb,ee_sum_t *ees)
576 return (ees->sav2/nb - dsqr(ees->sav/nb))/(nb - 1);
579 static void set_ee_av(ener_ee_t *eee)
583 char buf[STEPSTRSIZE];
584 fprintf(debug,"Storing average for err.est.: %s steps\n",
585 gmx_step_str(eee->nst,buf));
587 add_ee_av(&eee->sum);
589 if (eee->b == 1 || eee->nst < eee->nst_min)
591 eee->nst_min = eee->nst;
596 static void calc_averages(int nset,enerdata_t *edat,int nbmin,int nbmax)
599 double sum,sum2,sump,see2;
600 gmx_large_int_t steps,np,p,bound_nb;
604 double x,sx,sy,sxx,sxy;
607 /* Check if we have exact statistics over all points */
608 for(i=0; i<nset; i++)
611 ed->bExactStat = FALSE;
612 if (edat->npoints > 0)
614 /* All energy file sum entries 0 signals no exact sums.
615 * But if all energy values are 0, we still have exact sums.
618 for(f=0; f<edat->nframes && !ed->bExactStat; f++)
620 if (ed->ener[i] != 0)
624 ed->bExactStat = (ed->es[f].sum != 0);
628 ed->bExactStat = TRUE;
634 for(i=0; i<nset; i++)
645 for(nb=nbmin; nb<=nbmax; nb++)
648 clear_ee_sum(&eee[nb].sum);
652 for(f=0; f<edat->nframes; f++)
658 /* Add the sum and the sum of variances to the totals. */
664 sum2 += dsqr(sum/np - (sum + es->sum)/(np + p))
670 /* Add a single value to the sum and sum of squares. */
676 /* sum has to be increased after sum2 */
680 /* For the linear regression use variance 1/p.
681 * Note that sump is the sum, not the average, so we don't need p*.
683 x = edat->step[f] - 0.5*(edat->steps[f] - 1);
689 for(nb=nbmin; nb<=nbmax; nb++)
691 /* Check if the current end step is closer to the desired
692 * block boundary than the next end step.
694 bound_nb = (edat->step[0]-1)*nb + edat->nsteps*(eee[nb].b+1);
695 if (eee[nb].nst > 0 &&
696 bound_nb - edat->step[f-1]*nb < edat->step[f]*nb - bound_nb)
706 eee[nb].nst += edat->step[f] - edat->step[f-1];
710 add_ee_sum(&eee[nb].sum,es->sum,edat->points[f]);
714 add_ee_sum(&eee[nb].sum,edat->s[i].ener[f],1);
716 bound_nb = (edat->step[0]-1)*nb + edat->nsteps*(eee[nb].b+1);
717 if (edat->step[f]*nb >= bound_nb)
724 edat->s[i].av = sum/np;
727 edat->s[i].rmsd = sqrt(sum2/np);
731 edat->s[i].rmsd = sqrt(sum2/np - dsqr(edat->s[i].av));
734 if (edat->nframes > 1)
736 edat->s[i].slope = (np*sxy - sx*sy)/(np*sxx - sx*sx);
740 edat->s[i].slope = 0;
745 for(nb=nbmin; nb<=nbmax; nb++)
747 /* Check if we actually got nb blocks and if the smallest
748 * block is not shorter than 80% of the average.
752 char buf1[STEPSTRSIZE],buf2[STEPSTRSIZE];
753 fprintf(debug,"Requested %d blocks, we have %d blocks, min %s nsteps %s\n",
755 gmx_step_str(eee[nb].nst_min,buf1),
756 gmx_step_str(edat->nsteps,buf2));
758 if (eee[nb].b == nb && 5*nb*eee[nb].nst_min >= 4*edat->nsteps)
760 see2 += calc_ee2(nb,&eee[nb].sum);
766 edat->s[i].ee = sqrt(see2/nee);
776 static enerdata_t *calc_sum(int nset,enerdata_t *edat,int nbmin,int nbmax)
787 snew(s->ener,esum->nframes);
788 snew(s->es ,esum->nframes);
790 s->bExactStat = TRUE;
792 for(i=0; i<nset; i++)
794 if (!edat->s[i].bExactStat)
796 s->bExactStat = FALSE;
798 s->slope += edat->s[i].slope;
801 for(f=0; f<edat->nframes; f++)
804 for(i=0; i<nset; i++)
806 sum += edat->s[i].ener[f];
810 for(i=0; i<nset; i++)
812 sum += edat->s[i].es[f].sum;
818 calc_averages(1,esum,nbmin,nbmax);
823 static char *ee_pr(double ee,char *buf)
830 sprintf(buf,"%s","--");
834 /* Round to two decimals by printing. */
835 sprintf(tmp,"%.1e",ee);
836 sscanf(tmp,"%lf",&rnd);
837 sprintf(buf,"%g",rnd);
843 static void analyse_ener(gmx_bool bCorr,const char *corrfn,
844 gmx_bool bFee,gmx_bool bSum,gmx_bool bFluct,gmx_bool bTempFluct,
845 gmx_bool bVisco,const char *visfn,int nmol,
847 gmx_large_int_t start_step,double start_t,
848 gmx_large_int_t step,double t,
849 double time[], real reftemp,
851 int nset,int set[],gmx_bool *bIsEner,
852 char **leg,gmx_enxnm_t *enm,
853 real Vaver,real ezero,
855 const output_env_t oenv)
858 /* Check out the printed manual for equations! */
859 double Dt,aver,stddev,errest,delta_t,totaldrift;
860 enerdata_t *esum=NULL;
861 real xxx,integral,intBulk;
862 real sfrac,oldfrac,diffsum,diffav,fstep,pr_aver,pr_stddev,pr_errest;
863 double beta=0,expE,expEtot,*fee=NULL;
864 gmx_large_int_t nsteps;
865 int nexact,nnotexact;
867 real Temp=-1,Pres=-1,VarV=-1,VarT=-1,VarEtot=-1,AvEtot=0,VarEnthalpy=-1;
870 char buf[256],eebuf[100];
872 nsteps = step - start_step + 1;
874 fprintf(stdout,"Not enough steps (%s) for statistics\n",
875 gmx_step_str(nsteps,buf));
878 /* Calculate the time difference */
879 delta_t = t - start_t;
881 fprintf(stdout,"\nStatistics over %s steps [ %.4f through %.4f ps ], %d data sets\n",
882 gmx_step_str(nsteps,buf),start_t,t,nset);
884 calc_averages(nset,edat,nbmin,nbmax);
887 esum = calc_sum(nset,edat,nbmin,nbmax);
890 if (edat->npoints == 0) {
896 for(i=0; (i<nset); i++) {
897 if (edat->s[i].bExactStat) {
905 if (nnotexact == 0) {
906 fprintf(stdout,"All statistics are over %s points\n",
907 gmx_step_str(edat->npoints,buf));
908 } else if (nexact == 0 || edat->npoints == edat->nframes) {
909 fprintf(stdout,"All statistics are over %d points (frames)\n",
912 fprintf(stdout,"The term%s",nnotexact==1 ? "" : "s");
913 for(i=0; (i<nset); i++) {
914 if (!edat->s[i].bExactStat) {
915 fprintf(stdout," '%s'",leg[i]);
918 fprintf(stdout," %s has statistics over %d points (frames)\n",
919 nnotexact==1 ? "is" : "are",edat->nframes);
920 fprintf(stdout,"All other statistics are over %s points\n",
921 gmx_step_str(edat->npoints,buf));
923 fprintf(stdout,"\n");
925 fprintf(stdout,"%-24s %10s %10s %10s %10s",
926 "Energy","Average","Err.Est.","RMSD","Tot-Drift");
928 fprintf(stdout," %10s\n","-kT ln<e^(E/kT)>");
930 fprintf(stdout,"\n");
931 fprintf(stdout,"-------------------------------------------------------------------------------\n");
933 /* Initiate locals, only used with -sum */
936 beta = 1.0/(BOLTZ*reftemp);
939 for(i=0; (i<nset); i++) {
940 aver = edat->s[i].av;
941 stddev = edat->s[i].rmsd;
942 errest = edat->s[i].ee;
946 for(j=0; (j<edat->nframes); j++) {
947 expE += exp(beta*(edat->s[i].ener[j] - aver)/nmol);
950 expEtot+=expE/edat->nframes;
952 fee[i] = log(expE/edat->nframes)/beta + aver/nmol;
954 if (strstr(leg[i],"empera") != NULL) {
957 } else if (strstr(leg[i],"olum") != NULL) {
960 } else if (strstr(leg[i],"essure") != NULL) {
962 } else if (strstr(leg[i],"otal") != NULL) {
963 VarEtot = sqr(stddev);
965 } else if (strstr(leg[i],"nthalpy") != NULL) {
966 VarEnthalpy = sqr(stddev);
969 pr_aver = aver/nmol-ezero;
970 pr_stddev = stddev/nmol;
971 pr_errest = errest/nmol;
979 /* Multiply the slope in steps with the number of steps taken */
980 totaldrift = (edat->nsteps - 1)*edat->s[i].slope;
986 fprintf(stdout,"%-24s %10g %10s %10g %10g",
987 leg[i],pr_aver,ee_pr(pr_errest,eebuf),pr_stddev,totaldrift);
989 fprintf(stdout," %10g",fee[i]);
991 fprintf(stdout," (%s)\n",enm[set[i]].unit);
994 for(j=0; (j<edat->nframes); j++)
995 edat->s[i].ener[j] -= aver;
999 totaldrift = (edat->nsteps - 1)*esum->s[0].slope;
1000 fprintf(stdout,"%-24s %10g %10s %10s %10g (%s)",
1001 "Total",esum->s[0].av/nmol,ee_pr(esum->s[0].ee/nmol,eebuf),
1002 "--",totaldrift/nmol,enm[set[0]].unit);
1003 /* pr_aver,pr_stddev,a,totaldrift */
1005 fprintf(stdout," %10g %10g\n",
1006 log(expEtot)/beta + esum->s[0].av/nmol,log(expEtot)/beta);
1008 fprintf(stdout,"\n");
1010 if (bTempFluct && Temp != -1) {
1011 printf("\nTemperature dependent fluctuation properties at T = %g. #constr/mol = %d\n",Temp,nconstr);
1013 printf("Warning: nmol = %d, this may not be what you want.\n",
1016 real tmp = VarV/(Vaver*BOLTZ*Temp*PRESFAC);
1018 printf("Isothermal Compressibility: %10g /%s\n",
1020 printf("Adiabatic bulk modulus: %10g %s\n",
1021 1.0/tmp,unit_pres_bar);
1023 if (VarEnthalpy != -1) {
1024 real Cp = 1000*((VarEnthalpy/nmol)/(BOLTZ*Temp*Temp) -
1026 printf("Heat capacity at constant pressure Cp: %10g J/mol K\n",Cp);
1028 if ((VarV != -1) && (VarEnthalpy != -1)) {
1029 real aP = (sqrt(VarEnthalpy*VarV/nmol))/(BOLTZ*Vaver*Temp*Temp);
1030 printf("Thermal expansion coefficient alphaP: %10g 1/K\n",aP);
1032 if ((VarV == -1) && (VarEtot != -1)) {
1033 real Cv = 1000*((VarEtot/nmol)/(BOLTZ*Temp*Temp) -
1035 printf("Heat capacity at constant volume Cv: %10g J/mol K\n",Cv);
1037 please_cite(stdout,"Allen1987a");
1039 /* Do correlation function */
1040 if (edat->nframes > 1)
1042 Dt = delta_t/(edat->nframes - 1);
1049 const char* leg[] = { "Shear", "Bulk" };
1054 /* Assume pressure tensor is in Pxx Pxy Pxz Pyx Pyy Pyz Pzx Pzy Pzz */
1056 /* Symmetrise tensor! (and store in first three elements)
1057 * And subtract average pressure!
1060 for(i=0; i<12; i++) {
1061 snew(eneset[i],edat->nframes);
1064 for(i=0; i<3; i++) {
1065 snew(enesum[i],edat->nframes);
1067 for(i=0; (i<edat->nframes); i++) {
1068 eneset[0][i] = 0.5*(edat->s[1].ener[i]+edat->s[3].ener[i]);
1069 eneset[1][i] = 0.5*(edat->s[2].ener[i]+edat->s[6].ener[i]);
1070 eneset[2][i] = 0.5*(edat->s[5].ener[i]+edat->s[7].ener[i]);
1071 for(j=3; j<=11; j++) {
1072 eneset[j][i] = edat->s[j].ener[i];
1074 eneset[11][i] -= Pres;
1075 enesum[0][i] = 0.5*(edat->s[1].es[i].sum+edat->s[3].es[i].sum);
1076 enesum[1][i] = 0.5*(edat->s[2].es[i].sum+edat->s[6].es[i].sum);
1077 enesum[2][i] = 0.5*(edat->s[5].es[i].sum+edat->s[7].es[i].sum);
1080 einstein_visco("evisco.xvg","eviscoi.xvg",
1081 3,edat->nframes,enesum,Vaver,Temp,nsteps,time,oenv);
1083 /*do_autocorr(corrfn,buf,nenergy,3,eneset,Dt,eacNormal,TRUE);*/
1084 /* Do it for shear viscosity */
1085 strcpy(buf,"Shear Viscosity");
1086 low_do_autocorr(corrfn,oenv,buf,edat->nframes,3,
1087 (edat->nframes+1)/2,eneset,Dt,
1088 eacNormal,1,TRUE,FALSE,FALSE,0.0,0.0,0,1);
1090 /* Now for bulk viscosity */
1091 strcpy(buf,"Bulk Viscosity");
1092 low_do_autocorr(corrfn,oenv,buf,edat->nframes,1,
1093 (edat->nframes+1)/2,&(eneset[11]),Dt,
1094 eacNormal,1,TRUE,FALSE,FALSE,0.0,0.0,0,1);
1096 factor = (Vaver*1e-26/(BOLTZMANN*Temp))*Dt;
1097 fp=xvgropen(visfn,buf,"Time (ps)","\\8h\\4 (cp)",oenv);
1098 xvgr_legend(fp,asize(leg),leg,oenv);
1100 /* Use trapezium rule for integration */
1103 nout = get_acfnout();
1104 if ((nout < 2) || (nout >= edat->nframes/2))
1105 nout = edat->nframes/2;
1106 for(i=1; (i<nout); i++)
1108 integral += 0.5*(eneset[0][i-1] + eneset[0][i])*factor;
1109 intBulk += 0.5*(eneset[11][i-1] + eneset[11][i])*factor;
1110 fprintf(fp,"%10g %10g %10g\n",(i*Dt),integral,intBulk);
1116 strcpy(buf,"Autocorrelation of Energy Fluctuations");
1118 strcpy(buf,"Energy Autocorrelation");
1120 do_autocorr(corrfn,oenv,buf,edat->nframes,
1122 bSum ? &edat->s[nset-1].ener : eneset,
1123 (delta_t/edat->nframes),eacNormal,FALSE);
1129 static void print_time(FILE *fp,double t)
1131 fprintf(fp,"%12.6f",t);
1134 static void print1(FILE *fp,gmx_bool bDp,real e)
1137 fprintf(fp," %16.12f",e);
1139 fprintf(fp," %10.6f",e);
1142 static void fec(const char *ene2fn, const char *runavgfn,
1143 real reftemp, int nset, int set[], char *leg[],
1144 enerdata_t *edat, double time[],
1145 const output_env_t oenv)
1147 const char* ravgleg[] = { "\\8D\\4E = E\\sB\\N-E\\sA\\N",
1148 "<e\\S-\\8D\\4E/kT\\N>\\s0..t\\N" };
1151 int nre,timecheck,step,nenergy,nenergy2,maxenergy;
1157 gmx_enxnm_t *enm=NULL;
1161 /* read second energy file */
1164 enx = open_enx(ene2fn,"r");
1165 do_enxnms(enx,&(fr->nre),&enm);
1167 snew(eneset2,nset+1);
1172 /* This loop searches for the first frame (when -b option is given),
1173 * or when this has been found it reads just one energy frame
1176 bCont = do_enx(enx,fr);
1179 timecheck = check_times(fr->t);
1181 } while (bCont && (timecheck < 0));
1183 /* Store energies for analysis afterwards... */
1184 if ((timecheck == 0) && bCont) {
1186 if ( nenergy2 >= maxenergy ) {
1188 for(i=0; i<=nset; i++)
1189 srenew(eneset2[i],maxenergy);
1191 if (fr->t != time[nenergy2])
1192 fprintf(stderr,"\nWARNING time mismatch %g!=%g at frame %s\n",
1193 fr->t, time[nenergy2], gmx_step_str(fr->step,buf));
1194 for(i=0; i<nset; i++)
1195 eneset2[i][nenergy2] = fr->ener[set[i]].e;
1199 } while (bCont && (timecheck == 0));
1202 if (edat->nframes != nenergy2) {
1203 fprintf(stderr,"\nWARNING file length mismatch %d!=%d\n",
1204 edat->nframes,nenergy2);
1206 nenergy = min(edat->nframes,nenergy2);
1208 /* calculate fe difference dF = -kT ln < exp(-(E_B-E_A)/kT) >_A */
1211 fp=xvgropen(runavgfn,"Running average free energy difference",
1212 "Time (" unit_time ")","\\8D\\4E (" unit_energy ")",oenv);
1213 xvgr_legend(fp,asize(ravgleg),ravgleg,oenv);
1215 fprintf(stdout,"\n%-24s %10s\n",
1216 "Energy","dF = -kT ln < exp(-(EB-EA)/kT) >A");
1218 beta = 1.0/(BOLTZ*reftemp);
1219 for(i=0; i<nset; i++) {
1220 if (gmx_strcasecmp(leg[i],enm[set[i]].name)!=0)
1221 fprintf(stderr,"\nWARNING energy set name mismatch %s!=%s\n",
1222 leg[i],enm[set[i]].name);
1223 for(j=0; j<nenergy; j++) {
1224 dE = eneset2[i][j] - edat->s[i].ener[j];
1225 sum += exp(-dE*beta);
1227 fprintf(fp,"%10g %10g %10g\n",
1228 time[j], dE, -BOLTZ*reftemp*log(sum/(j+1)) );
1230 aver = -BOLTZ*reftemp*log(sum/nenergy);
1231 fprintf(stdout,"%-24s %10g\n",leg[i],aver);
1237 int gmx_energy(int argc,char *argv[])
1239 const char *desc[] = {
1241 "g_energy extracts energy components or distance restraint",
1242 "data from an energy file. The user is prompted to interactively",
1243 "select the energy terms she wants.[PAR]",
1245 "Average, RMSD and drift are calculated with full precision from the",
1246 "simulation (see printed manual). Drift is calculated by performing",
1247 "a LSQ fit of the data to a straight line. The reported total drift",
1248 "is the difference of the fit at the first and last point.",
1249 "An error estimate of the average is given based on a block averages",
1250 "over 5 blocks using the full precision averages. The error estimate",
1251 "can be performed over multiple block lengths with the options",
1252 "[TT]-nbmin[tt] and [TT]-nbmax[tt].",
1253 "Note that in most cases the energy files contains averages over all",
1254 "MD steps, or over many more points than the number of frames in",
1255 "energy file. This makes the g_energy statistics output more accurate",
1256 "than the xvg output. When exact averages are not present in the energy",
1257 "file the statistics mentioned above is simply over the single, per-frame",
1258 "energy values.[PAR]",
1260 "The term fluctuation gives the RMSD around the LSQ fit.[PAR]",
1262 "Some fluctuation-dependent properties can be calculated provided",
1263 "the correct energy terms are selected. The following properties",
1264 "will be computed:[BR]",
1265 "Property Energy terms needed[BR]",
1266 "---------------------------------------------------[BR]",
1267 "Heat capacity Cp (NPT sims): Enthalpy, Temp [BR]",
1268 "Heat capacity Cv (NVT sims): Etot, Temp [BR]",
1269 "Thermal expansion coeff. (NPT): Enthalpy, Vol, Temp[BR]",
1270 "Isothermal compressibility: Vol, Temp [BR]",
1271 "Adiabatic bulk modulus: Vol, Temp [BR]",
1272 "---------------------------------------------------[BR]",
1273 "You always need to set the number of molecules [TT]-nmol[tt], and,",
1274 "if you used constraints in your simulations you will need to give",
1275 "the number of constraints per molecule [TT]-nconstr[tt] in order to",
1276 "correct for this: (nconstr/2) kB is subtracted from the heat",
1277 "capacity in this case. For instance in the case of rigid water",
1278 "you need to give the value 3 to this option.[PAR]",
1280 "When the [TT]-viol[tt] option is set, the time averaged",
1281 "violations are plotted and the running time-averaged and",
1282 "instantaneous sum of violations are recalculated. Additionally",
1283 "running time-averaged and instantaneous distances between",
1284 "selected pairs can be plotted with the [TT]-pairs[tt] option.[PAR]",
1286 "Options [TT]-ora[tt], [TT]-ort[tt], [TT]-oda[tt], [TT]-odr[tt] and",
1287 "[TT]-odt[tt] are used for analyzing orientation restraint data.",
1288 "The first two options plot the orientation, the last three the",
1289 "deviations of the orientations from the experimental values.",
1290 "The options that end on an 'a' plot the average over time",
1291 "as a function of restraint. The options that end on a 't'",
1292 "prompt the user for restraint label numbers and plot the data",
1293 "as a function of time. Option [TT]-odr[tt] plots the RMS",
1294 "deviation as a function of restraint.",
1295 "When the run used time or ensemble averaged orientation restraints,",
1296 "option [TT]-orinst[tt] can be used to analyse the instantaneous,",
1297 "not ensemble-averaged orientations and deviations instead of",
1298 "the time and ensemble averages.[PAR]",
1300 "Option [TT]-oten[tt] plots the eigenvalues of the molecular order",
1301 "tensor for each orientation restraint experiment. With option",
1302 "[TT]-ovec[tt] also the eigenvectors are plotted.[PAR]",
1304 "With [TT]-fee[tt] an estimate is calculated for the free-energy",
1305 "difference with an ideal gas state: [BR]",
1306 " Delta A = A(N,V,T) - A_idgas(N,V,T) = kT ln < e^(Upot/kT) >[BR]",
1307 " Delta G = G(N,p,T) - G_idgas(N,p,T) = kT ln < e^(Upot/kT) >[BR]",
1308 "where k is Boltzmann's constant, T is set by [TT]-fetemp[tt] and",
1309 "the average is over the ensemble (or time in a trajectory).",
1310 "Note that this is in principle",
1311 "only correct when averaging over the whole (Boltzmann) ensemble",
1312 "and using the potential energy. This also allows for an entropy",
1313 "estimate using:[BR]",
1314 " Delta S(N,V,T) = S(N,V,T) - S_idgas(N,V,T) = (<Upot> - Delta A)/T[BR]",
1315 " Delta S(N,p,T) = S(N,p,T) - S_idgas(N,p,T) = (<Upot> + pV - Delta G)/T",
1318 "When a second energy file is specified ([TT]-f2[tt]), a free energy",
1319 "difference is calculated dF = -kT ln < e ^ -(EB-EA)/kT >A ,",
1320 "where EA and EB are the energies from the first and second energy",
1321 "files, and the average is over the ensemble A. [BB]NOTE[bb] that",
1322 "the energies must both be calculated from the same trajectory."
1325 static gmx_bool bSum=FALSE,bFee=FALSE,bPrAll=FALSE,bFluct=FALSE;
1326 static gmx_bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE;
1327 static int skip=0,nmol=1,nconstr=0,nbmin=5,nbmax=5;
1328 static real reftemp=300.0,ezero=0;
1330 { "-fee", FALSE, etBOOL, {&bFee},
1331 "Do a free energy estimate" },
1332 { "-fetemp", FALSE, etREAL,{&reftemp},
1333 "Reference temperature for free energy calculation" },
1334 { "-zero", FALSE, etREAL, {&ezero},
1335 "Subtract a zero-point energy" },
1336 { "-sum", FALSE, etBOOL, {&bSum},
1337 "Sum the energy terms selected rather than display them all" },
1338 { "-dp", FALSE, etBOOL, {&bDp},
1339 "Print energies in high precision" },
1340 { "-nbmin", FALSE, etINT, {&nbmin},
1341 "Minimum number of blocks for error estimate" },
1342 { "-nbmax", FALSE, etINT, {&nbmax},
1343 "Maximum number of blocks for error estimate" },
1344 { "-mutot",FALSE, etBOOL, {&bMutot},
1345 "Compute the total dipole moment from the components" },
1346 { "-skip", FALSE, etINT, {&skip},
1347 "Skip number of frames between data points" },
1348 { "-aver", FALSE, etBOOL, {&bPrAll},
1349 "Also print the exact average and rmsd stored in the energy frames (only when 1 term is requested)" },
1350 { "-nmol", FALSE, etINT, {&nmol},
1351 "Number of molecules in your sample: the energies are divided by this number" },
1352 { "-nconstr", FALSE, etINT, {&nconstr},
1353 "Number of constraints per molecule. Necessary for calculating the heat capacity" },
1354 { "-fluc", FALSE, etBOOL, {&bFluct},
1355 "Calculate autocorrelation of energy fluctuations rather than energy itself" },
1356 { "-orinst", FALSE, etBOOL, {&bOrinst},
1357 "Analyse instantaneous orientation data" },
1358 { "-ovec", FALSE, etBOOL, {&bOvec},
1359 "Also plot the eigenvectors with -oten" }
1361 const char* drleg[] = {
1365 static const char *setnm[] = {
1366 "Pres-XX", "Pres-XY", "Pres-XZ", "Pres-YX", "Pres-YY",
1367 "Pres-YZ", "Pres-ZX", "Pres-ZY", "Pres-ZZ", "Temperature",
1368 "Volume", "Pressure"
1371 FILE *out,*fp_pairs=NULL,*fort=NULL,*fodt=NULL,*foten=NULL;
1376 gmx_localtop_t *top=NULL;
1380 gmx_enxnm_t *enm=NULL;
1381 t_enxframe *frame,*fr=NULL;
1383 #define NEXT (1-cur)
1384 int nre,teller,teller_disre,nfr;
1385 gmx_large_int_t start_step;
1386 int nor=0,nex=0,norfr=0,enx_i=0;
1388 real *bounds=NULL,*violaver=NULL,*oobs=NULL,*orient=NULL,*odrms=NULL;
1389 int *index=NULL,*pair=NULL,norsel=0,*orsel=NULL,*or_label=NULL;
1390 int nbounds=0,npairs;
1391 gmx_bool bDisRe,bDRAll,bORA,bORT,bODA,bODR,bODT,bORIRE,bOTEN;
1392 gmx_bool bFoundStart,bCont,bEDR,bVisco;
1393 double sum,sumaver,sumt,ener,dbl;
1396 int *set=NULL,i,j,k,nset,sss;
1397 gmx_bool *bIsEner=NULL;
1398 char **pairleg,**odtleg,**otenleg;
1401 char *anm_j,*anm_k,*resnm_j,*resnm_k;
1402 int resnr_j,resnr_k;
1403 const char *orinst_sub = "@ subtitle \"instantaneous\"\n";
1406 t_enxblock *blk=NULL;
1407 t_enxblock *blk_disre=NULL;
1411 { efEDR, "-f", NULL, ffREAD },
1412 { efEDR, "-f2", NULL, ffOPTRD },
1413 { efTPX, "-s", NULL, ffOPTRD },
1414 { efXVG, "-o", "energy", ffWRITE },
1415 { efXVG, "-viol", "violaver",ffOPTWR },
1416 { efXVG, "-pairs","pairs", ffOPTWR },
1417 { efXVG, "-ora", "orienta", ffOPTWR },
1418 { efXVG, "-ort", "orientt", ffOPTWR },
1419 { efXVG, "-oda", "orideva", ffOPTWR },
1420 { efXVG, "-odr", "oridevr", ffOPTWR },
1421 { efXVG, "-odt", "oridevt", ffOPTWR },
1422 { efXVG, "-oten", "oriten", ffOPTWR },
1423 { efXVG, "-corr", "enecorr", ffOPTWR },
1424 { efXVG, "-vis", "visco", ffOPTWR },
1425 { efXVG, "-ravg", "runavgdf",ffOPTWR }
1427 #define NFILE asize(fnm)
1431 CopyRight(stderr,argv[0]);
1433 ppa = add_acf_pargs(&npargs,pa);
1434 parse_common_args(&argc,argv,
1435 PCA_CAN_VIEW | PCA_CAN_BEGIN | PCA_CAN_END | PCA_BE_NICE,
1436 NFILE,fnm,npargs,ppa,asize(desc),desc,0,NULL,&oenv);
1438 bDRAll = opt2bSet("-pairs",NFILE,fnm);
1439 bDisRe = opt2bSet("-viol",NFILE,fnm) || bDRAll;
1440 bORA = opt2bSet("-ora",NFILE,fnm);
1441 bORT = opt2bSet("-ort",NFILE,fnm);
1442 bODA = opt2bSet("-oda",NFILE,fnm);
1443 bODR = opt2bSet("-odr",NFILE,fnm);
1444 bODT = opt2bSet("-odt",NFILE,fnm);
1445 bORIRE = bORA || bORT || bODA || bODR || bODT;
1446 bOTEN = opt2bSet("-oten",NFILE,fnm);
1451 fp = open_enx(ftp2fn(efEDR,NFILE,fnm),"r");
1452 do_enxnms(fp,&nre,&enm);
1456 bVisco = opt2bSet("-vis",NFILE,fnm);
1462 /* This is nasty code... To extract Pres tensor, Volume and Temperature */
1463 for(j=0; j<nset; j++) {
1464 for(i=0; i<nre; i++) {
1465 if (strstr(enm[i].name,setnm[j])) {
1471 if (gmx_strcasecmp(setnm[j],"Volume")==0) {
1472 printf("Enter the box volume (" unit_volume "): ");
1473 if(1 != scanf("%lf",&dbl))
1475 gmx_fatal(FARGS,"Error reading user input");
1479 gmx_fatal(FARGS,"Could not find term %s for viscosity calculation",
1485 set=select_by_name(nre,enm,&nset);
1487 /* Print all the different units once */
1488 sprintf(buf,"(%s)",enm[set[0]].unit);
1489 for(i=1; i<nset; i++) {
1490 for(j=0; j<i; j++) {
1491 if (strcmp(enm[set[i]].unit,enm[set[j]].unit) == 0) {
1497 strcat(buf,enm[set[i]].unit);
1501 out=xvgropen(opt2fn("-o",NFILE,fnm),"Gromacs Energies","Time (ps)",buf,
1505 for(i=0; (i<nset); i++)
1506 leg[i] = enm[set[i]].name;
1508 leg[nset]=strdup("Sum");
1509 xvgr_legend(out,nset+1,(const char**)leg,oenv);
1512 xvgr_legend(out,nset,(const char**)leg,oenv);
1515 for(i=0; (i<nset); i++) {
1517 for (j=0; (j <= F_ETOT); j++)
1518 bIsEner[i] = bIsEner[i] ||
1519 (gmx_strcasecmp(interaction_function[j].longname,leg[i]) == 0);
1522 if (bPrAll && nset > 1) {
1523 gmx_fatal(FARGS,"Printing averages can only be done when a single set is selected");
1528 if (bORIRE || bOTEN)
1529 get_orires_parms(ftp2fn(efTPX,NFILE,fnm),&nor,&nex,&or_label,&oobs);
1542 fprintf(stderr,"Select the orientation restraint labels you want (-1 is all)\n");
1543 fprintf(stderr,"End your selection with 0\n");
1549 if(1 != scanf("%d",&(orsel[j])))
1551 gmx_fatal(FARGS,"Error reading user input");
1553 } while (orsel[j] > 0);
1554 if (orsel[0] == -1) {
1555 fprintf(stderr,"Selecting all %d orientation restraints\n",nor);
1558 for(i=0; i<nor; i++)
1561 /* Build the selection */
1563 for(i=0; i<j; i++) {
1564 for(k=0; k<nor; k++)
1565 if (or_label[k] == orsel[i]) {
1571 fprintf(stderr,"Orientation restraint label %d not found\n",
1575 snew(odtleg,norsel);
1576 for(i=0; i<norsel; i++) {
1577 snew(odtleg[i],256);
1578 sprintf(odtleg[i],"%d",or_label[orsel[i]]);
1581 fort=xvgropen(opt2fn("-ort",NFILE,fnm), "Calculated orientations",
1582 "Time (ps)","",oenv);
1584 fprintf(fort,"%s",orinst_sub);
1585 xvgr_legend(fort,norsel,(const char**)odtleg,oenv);
1588 fodt=xvgropen(opt2fn("-odt",NFILE,fnm),
1589 "Orientation restraint deviation",
1590 "Time (ps)","",oenv);
1592 fprintf(fodt,"%s",orinst_sub);
1593 xvgr_legend(fodt,norsel,(const char**)odtleg,oenv);
1598 foten=xvgropen(opt2fn("-oten",NFILE,fnm),
1599 "Order tensor","Time (ps)","",oenv);
1600 snew(otenleg,bOvec ? nex*12 : nex*3);
1601 for(i=0; i<nex; i++) {
1602 for(j=0; j<3; j++) {
1603 sprintf(buf,"eig%d",j+1);
1604 otenleg[(bOvec ? 12 : 3)*i+j] = strdup(buf);
1607 for(j=0; j<9; j++) {
1608 sprintf(buf,"vec%d%s",j/3+1,j%3==0 ? "x" : (j%3==1 ? "y" : "z"));
1609 otenleg[12*i+3+j] = strdup(buf);
1613 xvgr_legend(foten,bOvec ? nex*12 : nex*3,(const char**)otenleg,oenv);
1617 nbounds=get_bounds(ftp2fn(efTPX,NFILE,fnm),&bounds,&index,&pair,&npairs,
1619 snew(violaver,npairs);
1620 out=xvgropen(opt2fn("-o",NFILE,fnm),"Sum of Violations",
1621 "Time (ps)","nm",oenv);
1622 xvgr_legend(out,2,drleg,oenv);
1624 fp_pairs=xvgropen(opt2fn("-pairs",NFILE,fnm),"Pair Distances",
1625 "Time (ps)","Distance (nm)",oenv);
1626 if (output_env_get_print_xvgr_codes(oenv))
1627 fprintf(fp_pairs,"@ subtitle \"averaged (tau=%g) and instantaneous\"\n",
1632 /* Initiate energies and set them to zero */
1641 /* Initiate counters */
1644 bFoundStart = FALSE;
1648 /* This loop searches for the first frame (when -b option is given),
1649 * or when this has been found it reads just one energy frame
1652 bCont = do_enx(fp,&(frame[NEXT]));
1655 timecheck = check_times(frame[NEXT].t);
1657 } while (bCont && (timecheck < 0));
1659 if ((timecheck == 0) && bCont) {
1660 /* We read a valid frame, so we can use it */
1661 fr = &(frame[NEXT]);
1664 /* The frame contains energies, so update cur */
1667 if (edat.nframes % 1000 == 0)
1669 srenew(edat.step,edat.nframes+1000);
1670 srenew(edat.steps,edat.nframes+1000);
1671 srenew(edat.points,edat.nframes+1000);
1672 for(i=0; i<nset; i++)
1674 srenew(edat.s[i].ener,edat.nframes+1000);
1675 srenew(edat.s[i].es ,edat.nframes+1000);
1680 edat.step[nfr] = fr->step;
1685 /* Initiate the previous step data */
1686 start_step = fr->step;
1688 /* Initiate the energy sums */
1689 edat.steps[nfr] = 1;
1690 edat.points[nfr] = 1;
1691 for(i=0; i<nset; i++)
1694 edat.s[i].es[nfr].sum = fr->ener[sss].e;
1695 edat.s[i].es[nfr].sum2 = 0;
1702 edat.steps[nfr] = fr->nsteps;
1704 if (fr->step - start_step + 1 == edat.nsteps + fr->nsteps)
1708 edat.points[nfr] = 1;
1709 for(i=0; i<nset; i++)
1712 edat.s[i].es[nfr].sum = fr->ener[sss].e;
1713 edat.s[i].es[nfr].sum2 = 0;
1719 edat.points[nfr] = fr->nsum;
1720 for(i=0; i<nset; i++)
1723 edat.s[i].es[nfr].sum = fr->ener[sss].esum;
1724 edat.s[i].es[nfr].sum2 = fr->ener[sss].eav;
1726 edat.npoints += fr->nsum;
1731 /* The interval does not match fr->nsteps:
1732 * can not do exact averages.
1736 edat.nsteps = fr->step - start_step + 1;
1739 for(i=0; i<nset; i++)
1741 edat.s[i].ener[nfr] = fr->ener[set[i]].e;
1745 * Define distance restraint legends. Can only be done after
1746 * the first frame has been read... (Then we know how many there are)
1748 blk_disre=find_block_id_enxframe(fr, enxDISRE, NULL);
1749 if (bDisRe && bDRAll && !leg && blk_disre)
1754 fa = top->idef.il[F_DISRES].iatoms;
1755 ip = top->idef.iparams;
1756 if (blk_disre->nsub != 2 ||
1757 (blk_disre->sub[0].nr != blk_disre->sub[1].nr) )
1759 gmx_incons("Number of disre sub-blocks not equal to 2");
1762 ndisre=blk_disre->sub[0].nr ;
1763 if (ndisre != top->idef.il[F_DISRES].nr/3)
1765 gmx_fatal(FARGS,"Number of disre pairs in the energy file (%d) does not match the number in the run input file (%d)\n",
1766 ndisre,top->idef.il[F_DISRES].nr/3);
1768 snew(pairleg,ndisre);
1769 for(i=0; i<ndisre; i++)
1771 snew(pairleg[i],30);
1774 gmx_mtop_atominfo_global(&mtop,j,&anm_j,&resnr_j,&resnm_j);
1775 gmx_mtop_atominfo_global(&mtop,k,&anm_k,&resnr_k,&resnm_k);
1776 sprintf(pairleg[i],"%d %s %d %s (%d)",
1777 resnr_j,anm_j,resnr_k,anm_k,
1778 ip[fa[3*i]].disres.label);
1780 set=select_it(ndisre,pairleg,&nset);
1782 for(i=0; (i<nset); i++)
1785 sprintf(leg[2*i], "a %s",pairleg[set[i]]);
1786 snew(leg[2*i+1],32);
1787 sprintf(leg[2*i+1],"i %s",pairleg[set[i]]);
1789 xvgr_legend(fp_pairs,2*nset,(const char**)leg,oenv);
1793 * Store energies for analysis afterwards...
1795 if (!bDisRe && (fr->nre > 0)) {
1796 if (edat.nframes % 1000 == 0) {
1797 srenew(time,edat.nframes+1000);
1799 time[edat.nframes] = fr->t;
1803 * Printing time, only when we do not want to skip frames
1805 if (!skip || teller % skip == 0) {
1807 /*******************************************
1808 * D I S T A N C E R E S T R A I N T S
1809 *******************************************/
1813 float *disre_rt = blk_disre->sub[0].fval;
1814 float *disre_rm3tav = blk_disre->sub[1].fval;
1816 double *disre_rt = blk_disre->sub[0].dval;
1817 double *disre_rm3tav = blk_disre->sub[1].dval;
1820 print_time(out,fr->t);
1821 if (violaver == NULL)
1822 snew(violaver,ndisre);
1824 /* Subtract bounds from distances, to calculate violations */
1825 calc_violations(disre_rt, disre_rm3tav,
1826 nbounds,pair,bounds,violaver,&sumt,&sumaver);
1828 fprintf(out," %8.4f %8.4f\n",sumaver,sumt);
1830 print_time(fp_pairs,fr->t);
1831 for(i=0; (i<nset); i++) {
1833 fprintf(fp_pairs," %8.4f", mypow(disre_rm3tav[sss],minthird));
1834 fprintf(fp_pairs," %8.4f", disre_rt[sss]);
1836 fprintf(fp_pairs,"\n");
1841 /*******************************************
1843 *******************************************/
1848 /* We skip frames with single points (usually only the first frame),
1849 * since they would result in an average plot with outliers.
1852 print_time(out,fr->t);
1853 print1(out,bDp,fr->ener[set[0]].e);
1854 print1(out,bDp,fr->ener[set[0]].esum/fr->nsum);
1855 print1(out,bDp,sqrt(fr->ener[set[0]].eav/fr->nsum));
1861 print_time(out,fr->t);
1865 for(i=0; i<nset; i++)
1867 sum += fr->ener[set[i]].e;
1869 print1(out,bDp,sum/nmol-ezero);
1873 for(i=0; (i<nset); i++)
1877 print1(out,bDp,(fr->ener[set[i]].e)/nmol-ezero);
1881 print1(out,bDp,fr->ener[set[i]].e);
1889 /* we first count the blocks that have id 0: the orire blocks */
1891 for(b=0;b<fr->nblock;b++)
1893 if (fr->block[b].id == mde_block_type_orire)
1897 blk = find_block_id_enxframe(fr, enx_i, NULL);
1901 xdr_datatype dt=xdr_datatype_float;
1903 xdr_datatype dt=xdr_datatype_double;
1907 if ( (blk->nsub != 1) || (blk->sub[0].type!=dt) )
1909 gmx_fatal(FARGS,"Orientational restraints read in incorrectly");
1912 vals=blk->sub[0].fval;
1914 vals=blk->sub[0].dval;
1917 if (blk->sub[0].nr != (size_t)nor)
1918 gmx_fatal(FARGS,"Number of orientation restraints in energy file (%d) does not match with the topology (%d)", blk->sub[0].nr);
1921 for(i=0; i<nor; i++)
1922 orient[i] += vals[i];
1926 for(i=0; i<nor; i++)
1927 odrms[i] += sqr(vals[i]-oobs[i]);
1931 fprintf(fort," %10f",fr->t);
1932 for(i=0; i<norsel; i++)
1933 fprintf(fort," %g",vals[orsel[i]]);
1938 fprintf(fodt," %10f",fr->t);
1939 for(i=0; i<norsel; i++)
1940 fprintf(fodt," %g", vals[orsel[i]]-oobs[orsel[i]]);
1945 blk = find_block_id_enxframe(fr, enxORT, NULL);
1949 xdr_datatype dt=xdr_datatype_float;
1951 xdr_datatype dt=xdr_datatype_double;
1955 if ( (blk->nsub != 1) || (blk->sub[0].type!=dt) )
1956 gmx_fatal(FARGS,"Orientational restraints read in incorrectly");
1958 vals=blk->sub[0].fval;
1960 vals=blk->sub[0].dval;
1963 if (blk->sub[0].nr != (size_t)(nex*12))
1964 gmx_fatal(FARGS,"Number of orientation experiments in energy file (%g) does not match with the topology (%d)",
1965 blk->sub[0].nr/12, nex);
1966 fprintf(foten," %10f",fr->t);
1967 for(i=0; i<nex; i++)
1968 for(j=0; j<(bOvec?12:3); j++)
1969 fprintf(foten," %g",vals[i*12+j]);
1970 fprintf(foten,"\n");
1975 } while (bCont && (timecheck == 0));
1977 fprintf(stderr,"\n");
1990 out = xvgropen(opt2fn("-ora",NFILE,fnm),
1991 "Average calculated orientations",
1992 "Restraint label","",oenv);
1994 fprintf(out,"%s",orinst_sub);
1995 for(i=0; i<nor; i++)
1996 fprintf(out,"%5d %g\n",or_label[i],orient[i]/norfr);
2000 out = xvgropen(opt2fn("-oda",NFILE,fnm),
2001 "Average restraint deviation",
2002 "Restraint label","",oenv);
2004 fprintf(out,"%s",orinst_sub);
2005 for(i=0; i<nor; i++)
2006 fprintf(out,"%5d %g\n",or_label[i],orient[i]/norfr-oobs[i]);
2010 out = xvgropen(opt2fn("-odr",NFILE,fnm),
2011 "RMS orientation restraint deviations",
2012 "Restraint label","",oenv);
2014 fprintf(out,"%s",orinst_sub);
2015 for(i=0; i<nor; i++)
2016 fprintf(out,"%5d %g\n",or_label[i],sqrt(odrms[i]/norfr));
2023 analyse_disre(opt2fn("-viol",NFILE,fnm),
2024 teller_disre,violaver,bounds,index,pair,nbounds,oenv);
2026 analyse_ener(opt2bSet("-corr",NFILE,fnm),opt2fn("-corr",NFILE,fnm),
2027 bFee,bSum,bFluct,opt2parg_bSet("-nmol",npargs,ppa),
2028 bVisco,opt2fn("-vis",NFILE,fnm),
2029 nmol,nconstr,start_step,start_t,frame[cur].step,frame[cur].t,
2031 nset,set,bIsEner,leg,enm,Vaver,ezero,nbmin,nbmax,
2034 if (opt2bSet("-f2",NFILE,fnm)) {
2035 fec(opt2fn("-f2",NFILE,fnm), opt2fn("-ravg",NFILE,fnm),
2036 reftemp, nset, set, leg, &edat, time ,oenv);
2040 const char *nxy = "-nxy";
2042 do_view(oenv,opt2fn("-o",NFILE,fnm),nxy);
2043 do_view(oenv,opt2fn_null("-ravg",NFILE,fnm),nxy);
2044 do_view(oenv,opt2fn_null("-ora",NFILE,fnm),nxy);
2045 do_view(oenv,opt2fn_null("-ort",NFILE,fnm),nxy);
2046 do_view(oenv,opt2fn_null("-oda",NFILE,fnm),nxy);
2047 do_view(oenv,opt2fn_null("-odr",NFILE,fnm),nxy);
2048 do_view(oenv,opt2fn_null("-odt",NFILE,fnm),nxy);
2049 do_view(oenv,opt2fn_null("-oten",NFILE,fnm),nxy);