Updated exponential fitting to make it robust.

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_tcaf.c

diff --git a/src/gromacs/gmxana/gmx_tcaf.c b/src/gromacs/gmxana/gmx_tcaf.c
index d2a6b72d74d63c40746df6fcf16bc0080963d894..eef238878a838552fa2f93d21d61225212536ad0 100644 (file)
--- a/src/gromacs/gmxana/gmx_tcaf.c
+++ b/src/gromacs/gmxana/gmx_tcaf.c
@@ -208,7 +208,7 @@ static void process_tcaf(int nframes, real dt, int nkc, real **tc, rvec *kfac,
         fitparms[0]  = 1;
         fitparms[1]  = 1;
         do_lmfit(ncorr, tcaf[k], sig, dt, 0, 0, ncorr*dt,
-                 oenv, bDebugMode(), effnVAC, fitparms, 0);
+                 oenv, bDebugMode(), effnVAC, fitparms, 0, NULL);
         eta = 1000*fitparms[1]*rho/
             (4*fitparms[0]*PICO*norm2(kfac[k])/(NANO*NANO));
         fprintf(stdout, "k %6.3f  tau %6.3f  eta %8.5f 10^-3 kg/(m s)\n",
@@ -233,7 +233,7 @@ static void process_tcaf(int nframes, real dt, int nkc, real **tc, rvec *kfac,
             fitparms[0]  = 1;
             fitparms[1]  = 1;
             do_lmfit(ncorr, tcafc[k], sig, dt, 0, 0, ncorr*dt,
-                     oenv, bDebugMode(), effnVAC, fitparms, 0);
+                     oenv, bDebugMode(), effnVAC, fitparms, 0, NULL);
             eta = 1000*fitparms[1]*rho/
                 (4*fitparms[0]*PICO*norm2(kfac[kset_c[k]])/(NANO*NANO));
             fprintf(stdout,