static void dump_stats(FILE *log, int nsteps, int ndr, t_ilist *disres,
t_iparams ip[], t_dr_result *dr,
int isize, atom_id index[], t_atoms *atoms)
{
int i, j, nra;
t_dr_stats *drs;
fprintf(log, "\n");
fprintf(log, "++++++++++++++ STATISTICS ++++++++++++++++++++++++\n");
snew(drs, ndr);
j = 0;
nra = interaction_function[F_DISRES].nratoms+1;
for (i = 0; (i < ndr); i++)
{
/* Search for the appropriate restraint */
for (; (j < disres->nr); j += nra)
{
if (ip[disres->iatoms[j]].disres.label == i)
{
break;
}
}
drs[i].index = i;
drs[i].bCore = is_core(i, isize, index);
drs[i].up1 = ip[disres->iatoms[j]].disres.up1;
drs[i].r = dr->aver1[i]/nsteps;
drs[i].rT3 = std::pow(dr->aver_3[i]/nsteps, static_cast<real>(-1.0/3.0));
drs[i].rT6 = std::pow(dr->aver_6[i]/nsteps, static_cast<real>(-1.0/6.0));
drs[i].viol = std::max(0.0, static_cast<double>(drs[i].r-drs[i].up1));
drs[i].violT3 = std::max(0.0, static_cast<double>(drs[i].rT3-drs[i].up1));
drs[i].violT6 = std::max(0.0, static_cast<double>(drs[i].rT6-drs[i].up1));
if (atoms)
{
int j1 = disres->iatoms[j+1];
int j2 = disres->iatoms[j+2];
atoms->pdbinfo[j1].bfac += drs[i].violT3*5;
atoms->pdbinfo[j2].bfac += drs[i].violT3*5;
}
}
dump_viol(log, ndr, drs, FALSE);
fprintf(log, "+++ Sorted by linear averaged violations: +++\n");
qsort(drs, ndr, sizeof(drs[0]), drs_comp);
dump_viol(log, ndr, drs, TRUE);
dump_dump(log, ndr, drs);
sfree(drs);
}
static void dump_clust_stats(FILE *fp,int ndr,t_ilist *disres,
t_iparams ip[],t_blocka *clust,t_dr_result dr[],
char *clust_name[],int isize,atom_id index[])
{
int i,j,k,nra,mmm=0;
double sumV,maxV,sumVT3,sumVT6,maxVT3,maxVT6;
t_dr_stats *drs;
fprintf(fp,"\n");
fprintf(fp,"++++++++++++++ STATISTICS ++++++++++++++++++++++\n");
fprintf(fp,"Cluster NFrames SumV MaxV SumVT MaxVT SumVS MaxVS\n");
snew(drs,ndr);
for(k=0; (k<clust->nr); k++) {
if (dr[k].nframes == 0)
continue;
if (dr[k].nframes != (clust->index[k+1]-clust->index[k]))
gmx_fatal(FARGS,"Inconsistency in cluster %s.\n"
"Found %d frames in trajectory rather than the expected %d\n",
clust_name[k],dr[k].nframes,
clust->index[k+1]-clust->index[k]);
if (!clust_name[k])
gmx_fatal(FARGS,"Inconsistency with cluster %d. Invalid name",k);
j = 0;
nra = interaction_function[F_DISRES].nratoms+1;
sumV = sumVT3 = sumVT6 = maxV = maxVT3 = maxVT6 = 0;
for(i=0; (i<ndr); i++) {
/* Search for the appropriate restraint */
for( ; (j<disres->nr); j+=nra) {
if (ip[disres->iatoms[j]].disres.label == i)
break;
}
drs[i].index = i;
drs[i].bCore = is_core(i,isize,index);
drs[i].up1 = ip[disres->iatoms[j]].disres.up1;
drs[i].r = dr[k].aver1[i]/dr[k].nframes;
if ((dr[k].aver_3[i] <= 0) || (dr[k].aver_3[i] != dr[k].aver_3[i]))
gmx_fatal(FARGS,"dr[%d].aver_3[%d] = %f",k,i,dr[k].aver_3[i]);
drs[i].rT3 = pow(dr[k].aver_3[i]/dr[k].nframes,-1.0/3.0);
drs[i].rT6 = pow(dr[k].aver_6[i]/dr[k].nframes,-1.0/6.0);
drs[i].viol = max(0,drs[i].r-drs[i].up1);
drs[i].violT3 = max(0,drs[i].rT3-drs[i].up1);
drs[i].violT6 = max(0,drs[i].rT6-drs[i].up1);
sumV += drs[i].viol;
sumVT3 += drs[i].violT3;
sumVT6 += drs[i].violT6;
maxV = max(maxV,drs[i].viol);
maxVT3 = max(maxVT3,drs[i].violT3);
maxVT6 = max(maxVT6,drs[i].violT6);
}
if (strcmp(clust_name[k],"1000") == 0) {
mmm ++;
}
fprintf(fp,"%-10s%6d%8.3f %8.3f %8.3f %8.3f %8.3f %8.3f\n",
clust_name[k],
dr[k].nframes,sumV,maxV,sumVT3,maxVT3,sumVT6,maxVT6);
}
fflush(fp);
sfree(drs);
}
