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Re: [h5md-user] The first H5MD modules: "particles" and "observables"

From: Konrad Hinsen
Subject: Re: [h5md-user] The first H5MD modules: "particles" and "observables"
Date: Mon, 7 Oct 2013 11:52:15 +0200

Pierre de Buyl writes:

 > I would prefer very much that the current spec does not rely on additional
 > modules, however standard those modules are.
 > The spec is clear that a lot is optional. I feel that making /particles and
 > /observables part of a module would void H5MD of much of its purpose.

Felix Höfling writes:

 > The two modules would be part of the H5MD spec, of course. The two root
 > groups are optional anyway. We would not loose anything by calling them
 > "modules" IMHO.
 > My concern is the following: "particles" and "observables" are not
 > distinguished in the set of possible modules, but take a distinguished
 > place in the spec now. Think about lattice-Boltzmann simulations: why are
 > lattice data qualified as "module", but particle positions in the
 > continuum belong to the core specification? Or why are time-series data
 > (in observables) "better" than a pair distribution function or a
 > mean-square displacement?

Let me take my pragmatist's role again and ask the question: what
difference does it make whether "particles" and "observables" are
part of the core definition, or optional modules?

The only difference I see is that in the first case, the two groups
must exist even if they are empty, whereas in the second case one or
the other may be missing completely.

If that's indeed the only practical difference, I suggest throwing
a coin to settle the issue and move on to more important subjects.

Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
ORCID: http://orcid.org/0000-0003-0330-9428
Twitter: @khinsen

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