static real wSsolid(real nu, real beta)
{
real bhn = beta*PLANCK*nu;
if (bhn == 0)
{
return 1;
}
else
{
return bhn/gmx_expm1(bhn) - gmx_log1p(-exp(-bhn));
}
}
static void power_fit(int n, int nset, real **val, real *t)
{
real *x, *y, quality, a, b, r;
int s, i;
snew(x, n);
snew(y, n);
if (t[0] > 0)
{
for (i = 0; i < n; i++)
{
if (t[0] > 0)
{
x[i] = log(t[i]);
}
}
}
else
{
fprintf(stdout, "First time is not larger than 0, using index number as time for power fit\n");
for (i = 0; i < n; i++)
{
x[i] = gmx_log1p(i);
}
}
for (s = 0; s < nset; s++)
{
i = 0;
for (i = 0; i < n && val[s][i] >= 0; i++)
{
y[i] = log(val[s][i]);
}
if (i < n)
{
fprintf(stdout, "Will power fit up to point %d, since it is not larger than 0\n", i);
}
lsq_y_ax_b(i, x, y, &a, &b, &r, &quality);
fprintf(stdout, "Power fit set %3d: error %.3f a %g b %g\n",
s+1, quality, a, exp(b));
}
sfree(y);
sfree(x);
}
