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Re: [h5md-user] Pre-averaged observables

From: Peter Colberg
Subject: Re: [h5md-user] Pre-averaged observables
Date: Wed, 15 May 2013 12:07:51 -0400
User-agent: Mutt/1.5.21 (2010-09-15)

Hi Felix,

On Wed, May 15, 2013 at 12:10:13PM +0200, Felix Höfling wrote:
> A second scheme would extend the existing value/step/time triple to
> include the error and the number:
> obs1
>   +-- count
>   \-- value
>   \-- error
>   \-- count/number/samples ???
>   \-- step
>   \-- time
> This scheme appears more natural to me and I would prefer it. In
> addition, one may add "variance" and "standard_deviation".

I use the above scheme, with the additional "error" and "count" datasets.

> There is,
> however, a naming clash between the attribute or dataset "count" for
> the number of particles and the number of accumulated
> values/samples.
> Nicolas Höft noted on the halmd-devel mailing list that "count" for
> the number of particles is not very descriptive, may we change it to
> "size" or "number"?
> http://article.gmane.org/gmane.science.simulation.halmd.devel/292
> The whole issue may be beyond the current release candidate. I
> mainly would like to hear your opinion at an early stage.

The attribute with the particle number is news to me…

Yes, the choice of "count" is indeed confusing.

We could introduce "particles" or similar instead?

By the way, when committing to the git repository, it would be great
if each commit reflects only one atomic idea. This makes it possible
to review and/or revert a change later on. (I mention this after
looking up the commit containing the particle number attribute.)


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