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Updated exponential fitting to make it robust.
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxana
/
gmx_hbond.c
diff --git
a/src/gromacs/gmxana/gmx_hbond.c
b/src/gromacs/gmxana/gmx_hbond.c
index f9e8fb89c662140db8fa9f98c5b8a31d357c8676..0d364128b1084b226ff99256ac9a4c1eb7f82773 100644
(file)
--- a/
src/gromacs/gmxana/gmx_hbond.c
+++ b/
src/gromacs/gmxana/gmx_hbond.c
@@
-2402,7
+2402,7
@@
static void smooth_tail(int n, real t[], real c[], real sigma_c[], real start,
}
fitparm[1] = 0.95;
do_lmfit(n, c, sigma_c, 0, t, start, t[n-1], oenv, bDebugMode(),
- effnEXP2, fitparm, 0);
+ effnEXP2, fitparm, 0
, NULL
);
}
void analyse_corr(int n, real t[], real ct[], real nt[], real kt[],