diff --git a/src/mdevaluate/utils.py b/src/mdevaluate/utils.py index 16baea4..16ac8f3 100644 --- a/src/mdevaluate/utils.py +++ b/src/mdevaluate/utils.py @@ -334,6 +334,11 @@ def quick1etau(t: ArrayLike, C: ArrayLike, n: int = 7) -> float: C is C(t) the correlation function n is the minimum number of points around 1/e required """ + # norm, if t=0 provided + if t[0] == 0: + C /= C[0] + C, t = C[t>0], t[t>0] # make sure t=0 is dropped + # first rough estimate, the closest time. This is returned if the interpolation fails! tau_est = t[np.argmin(np.fabs(C - np.exp(-1)))] # reduce the data to points around 1/e