* Note: Here we consider tau[int] := int_0^inf ACF(t) as the integrated autocorrelation times.
* The factor `g := 1 + 2*tau[int]` subsequently enters the uncertainty.
*/
-void readIntegratedAutocorrelationTimes(t_UmbrellaWindow *window, int nwins, t_UmbrellaOptions *opt,
- const char* fn)
+void readIntegratedAutocorrelationTimes(t_UmbrellaWindow *window, int nwins, const char* fn)
{
int nlines, ny, i, ig;
double **iact;
/*! \brief
* compute average and sigma of each umbrella histogram
*/
-void averageSigma(t_UmbrellaWindow *window, int nwins, t_UmbrellaOptions *opt)
+void averageSigma(t_UmbrellaWindow *window, int nwins)
{
int i, ig, ntot, k;
real av, sum2, sig, diff, *ztime, nSamplesIndep;
*
* This speeds up the convergence by roughly a factor of 2
*/
-void guessPotByIntegration(t_UmbrellaWindow *window, int nWindows, t_UmbrellaOptions *opt,
- char *fn)
+void guessPotByIntegration(t_UmbrellaWindow *window, int nWindows, t_UmbrellaOptions *opt)
{
int i, j, ig, bins = opt->bins, nHist, winmin, groupmin;
double dz, min = opt->min, *pot, pos, hispos, dist, diff, fAv, distmin, *f;
/* Integrated autocorrelation times provided ? */
if (opt.bTauIntGiven)
{
- readIntegratedAutocorrelationTimes(window, nwins, &opt, opt2fn("-iiact", NFILE, fnm));
+ readIntegratedAutocorrelationTimes(window, nwins, opt2fn("-iiact", NFILE, fnm));
}
/* Compute integrated autocorrelation times */
(maybe required for bootstrapping. If not, this is fast anyhow) */
if (opt.nBootStrap && opt.bsMethod == bsMethod_trajGauss)
{
- averageSigma(window, nwins, &opt);
+ averageSigma(window, nwins);
}
/* Get initial potential by simple integration */
if (opt.bInitPotByIntegration)
{
- guessPotByIntegration(window, nwins, &opt, 0);
+ guessPotByIntegration(window, nwins, &opt);
}
/* Check if complete reaction coordinate is covered */