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Re: [h5md-user] Pre-averaged observables

From: Felix Höfling
Subject: Re: [h5md-user] Pre-averaged observables
Date: Thu, 16 May 2013 10:43:08 +0200
User-agent: Opera Mail/12.15 (Linux)

Am 15.05.2013, 18:07 Uhr, schrieb Peter Colberg <address@hidden>:

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:

  +-- 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.

Fine :-)

May we add these optional fields for observable groups to the draft for 0.1? I think of "error" (standard error of mean), "count" (number of samples), and "variance". Since the standard deviation is just sqrt(variance) it may be omitted.

There is,
however, a naming clash between the attribute or dataset "count" for
the number of particles and the number of accumulated

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"?

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?

Actually, "particle_count" or "particle_number" would be least ambiguous although it is a bit long. We may switch to "particles" simply.

Pierre, what do you think?



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