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NMRLipids / MATCH

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Correct error estimate for OP #4

Closed hsantila closed 6 years ago

hsantila commented 6 years ago

The error estimate calculation for the OP python script was fixed

hsantila commented 6 years ago

Hi,

I'm under the impression that the convention used for deriving the error within NMRlipids is to calculate time averages over single lipids. Those are then used as independent samples, and final value+error estimate are obtained by calculating the average over all the lipids and the standard error of mean (std/sqrt(N) or std/sqrt(N-1) https://en.wikipedia.org/wiki/Standard_error#Standard_error_of_mean_versus_standard_deviation) for that average.

156 does not overwrite anything. I changed the usage of the variable to accumulate the time average for single-lipid order parameters. You can check this by comparing resulting order parameter values with the original code. They should match.

if you look at line 109 the function now returns 3 values: mean, std and stem. Stem is the std divided by the square root of the number of samples, which equals the number of lipids in the system.

I hope this clarifies things :)

jmelcr commented 6 years ago

I'll give it a closer look. Thanks.

ohsOllila commented 6 years ago

I will merge now, if there comes up something, we will fix later.