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Re: [ESPResSo-devel] Correlators

From: Ulf Schiller
Subject: Re: [ESPResSo-devel] Correlators
Date: Tue, 6 Dec 2011 18:39:10 +0100
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On 12/06/2011 05:31 PM, Stefan Kesselheim wrote:

Am 06.12.2011 um 17:01 schrieb Ulf Schiller:

Yes, the core implementation was probably not submitted as it was just a 
byproduct of testing fluctuation dissipation relations and Green-Kubo stuff. 
For some reason I was thinking it was used in one of the test scripts, but I 
just verified it is not. Apparently there is no test script for fluctuation 
dissipation in the repository. Maybe someone wants to try...?

Yes, definitely :-). I never checked it explicitly. You once gave me a copy of 
your Espresso-LB with boundary collisions and 2nd order Langevin and so on, but 
w rsp. to acf there was nothing but stubs :-).

Well, I eventually found it more convenient to use external tools for the data analysis. Like Numpy, e.g.

def autocorr(x):
    result = numpy.correlate(x, x, mode='full')
    return result[result.size/2:]

Intervals and lag times could be applied through appropriate mapping functions. That's something to think about when the Python interface arrives ;-)


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