static void do_fit(FILE *out,int n,bool bYdy,int ny,real *x0,real **val,
int npargs,t_pargs *ppa)
{
real *c1=NULL,*sig=NULL,*fitparm;
real dt=0,tendfit,tbeginfit;
int i,efitfn,nparm;
efitfn = get_acffitfn();
nparm = nfp_ffn[efitfn];
fprintf(out,"Will fit to the following function:\n");
fprintf(out,"%s\n",longs_ffn[efitfn]);
c1 = val[n];
if (bYdy) {
c1 = val[n];
sig = val[n+1];
fprintf(out,"Using two columns as y and sigma values\n");
} else {
snew(sig,ny);
}
if (opt2parg_bSet("-beginfit",npargs,ppa)) {
tbeginfit = opt2parg_real("-beginfit",npargs,ppa);
} else {
tbeginfit = x0 ? x0[0] : 0;
}
if (opt2parg_bSet("-endfit",npargs,ppa)) {
tendfit = opt2parg_real("-endfit",npargs,ppa);
} else {
tendfit = x0 ? x0[ny-1] : (ny-1)*dt;
}
snew(fitparm,nparm);
switch(efitfn) {
case effnEXP1:
fitparm[0] = 0.5;
break;
case effnEXP2:
fitparm[0] = 0.5;
fitparm[1] = c1[0];
break;
case effnEXP3:
fitparm[0] = 1.0;
fitparm[1] = 0.5*c1[0];
fitparm[2] = 10.0;
break;
case effnEXP5:
fitparm[0] = fitparm[2] = 0.5*c1[0];
fitparm[1] = 10;
fitparm[3] = 40;
fitparm[4] = 0;
break;
case effnEXP7:
fitparm[0] = fitparm[2] = fitparm[4] = 0.33*c1[0];
fitparm[1] = 1;
fitparm[3] = 10;
fitparm[5] = 100;
fitparm[6] = 0;
break;
case effnEXP9:
fitparm[0] = fitparm[2] = fitparm[4] = fitparm[6] = 0.25*c1[0];
fitparm[1] = 0.1;
fitparm[3] = 1;
fitparm[5] = 10;
fitparm[7] = 100;
fitparm[8] = 0;
break;
default:
fprintf(out,"Warning: don't know how to initialize the parameters\n");
for(i=0; (i<nparm); i++)
fitparm[i] = 1;
}
fprintf(out,"Starting parameters:\n");
for(i=0; (i<nparm); i++)
fprintf(out,"a%-2d = %12.5e\n",i+1,fitparm[i]);
if (do_lmfit(ny,c1,sig,dt,x0,tbeginfit,tendfit,
bDebugMode(),efitfn,fitparm,0)) {
for(i=0; (i<nparm); i++)
fprintf(out,"a%-2d = %12.5e\n",i+1,fitparm[i]);
}
else {
fprintf(out,"No solution was found\n");
}
}
static void do_fit(FILE *out, int n, gmx_bool bYdy,
int ny, real *x0, real **val,
int npargs, t_pargs *ppa, const gmx_output_env_t *oenv,
const char *fn_fitted)
{
real *c1 = NULL, *sig = NULL;
double *fitparm;
real tendfit, tbeginfit;
int i, efitfn, nparm;
efitfn = get_acffitfn();
nparm = effnNparams(efitfn);
fprintf(out, "Will fit to the following function:\n");
fprintf(out, "%s\n", effnDescription(efitfn));
c1 = val[n];
if (bYdy)
{
c1 = val[n];
sig = val[n+1];
fprintf(out, "Using two columns as y and sigma values\n");
}
else
{
snew(sig, ny);
}
if (opt2parg_bSet("-beginfit", npargs, ppa))
{
tbeginfit = opt2parg_real("-beginfit", npargs, ppa);
}
else
{
tbeginfit = x0[0];
}
if (opt2parg_bSet("-endfit", npargs, ppa))
{
tendfit = opt2parg_real("-endfit", npargs, ppa);
}
else
{
tendfit = x0[ny-1];
}
snew(fitparm, nparm);
switch (efitfn)
{
case effnEXP1:
fitparm[0] = 0.5;
break;
case effnEXP2:
fitparm[0] = 0.5;
fitparm[1] = c1[0];
break;
case effnEXPEXP:
fitparm[0] = 1.0;
fitparm[1] = 0.5*c1[0];
fitparm[2] = 10.0;
break;
case effnEXP5:
fitparm[0] = fitparm[2] = 0.5*c1[0];
fitparm[1] = 10;
fitparm[3] = 40;
fitparm[4] = 0;
break;
case effnEXP7:
fitparm[0] = fitparm[2] = fitparm[4] = 0.33*c1[0];
fitparm[1] = 1;
fitparm[3] = 10;
fitparm[5] = 100;
fitparm[6] = 0;
break;
case effnEXP9:
fitparm[0] = fitparm[2] = fitparm[4] = fitparm[6] = 0.25*c1[0];
fitparm[1] = 0.1;
fitparm[3] = 1;
fitparm[5] = 10;
fitparm[7] = 100;
fitparm[8] = 0;
break;
default:
fprintf(out, "Warning: don't know how to initialize the parameters\n");
for (i = 0; (i < nparm); i++)
{
fitparm[i] = 1;
}
}
fprintf(out, "Starting parameters:\n");
for (i = 0; (i < nparm); i++)
{
fprintf(out, "a%-2d = %12.5e\n", i+1, fitparm[i]);
}
if (do_lmfit(ny, c1, sig, 0, x0, tbeginfit, tendfit,
oenv, bDebugMode(), efitfn, fitparm, 0,
fn_fitted) > 0)
{
for (i = 0; (i < nparm); i++)
{
fprintf(out, "a%-2d = %12.5e\n", i+1, fitparm[i]);
}
}
else
{
fprintf(out, "No solution was found\n");
}
}
