int Build_s::rt_fit(Build_m m_c)
{
int i,j,k;
for(i=0;i<resnum;i++)
for(j=0;j<rtmn[i];j++)
{
if(cs[i][j].atomn>0)
fit_one(m_c,i,j);
get_ct(i,j);
}
}
void calc_tauc(bool bVerbose,int npair,t_pair pair[],real dt,
int nframes,t_sij spec[],real **corr)
{
FILE *fp;
char buf[32];
int i,j,k,n;
real S2,S22,tauc,fac;
real *x,*dy;
real ftol = 1e-3;
snew(x,nframes);
snew(dy,nframes);
for(i=0; (i<nframes); i++)
x[i] = i*dt;
fprintf(stderr,"Fitting correlation function to Lipari&Szabo function\n");
fac=1.0/((real)nframes);
for(i=0; (i<npair); i++) {
if (spec[i].bNOE) {
/* Use Levenberg-Marquardt method to fit */
for(j=0; (j<nframes); j++)
dy[j] = fac;
fit_one(bVerbose,
nframes,x,corr[i],dy,ftol,
&(spec[i].S2),&(spec[i].dS2),
&(spec[i].tauc),&(spec[i].dtauc));
if (bVerbose) {
sprintf(buf,"test%d.xvg",i);
fp = ffopen(buf,"w");
for(j=0; (j<nframes); j++) {
fprintf(fp,"%10g %10g %10g\n",j*dt,corr[i][j],
spec[i].S2 + (1-spec[i].S2)*exp(-j*dt/spec[i].tauc));
}
fclose(fp);
}
}
}
}