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Re: [h5md-user] box and observables

From: Konrad Hinsen
Subject: Re: [h5md-user] box and observables
Date: Wed, 25 Sep 2013 16:20:37 +0200

Felix Höfling writes:

 > > If left in, this indirectly implies that all position data must be
 > > sampled on the same time grid.
 > >
 > Each subgroup may be sampled at different time grids. Only the sampling of  
 > position and box within the same group must be the same (velocity or  
 > species might be sampled differently).

OK, but then the obvious conclusion is that there can be multiple
"box" groups in the file whose contents differ, if only in different
time sampling. If my understanding of Peter's comments is correct,
he is saying the contrary.

There are good arguments for either way, and ultimately I don't really
care as I can live with both approaches, but it seems to me there is no
agreement on what the specification says.

 > In the current version, the observables tree contains a single (mandatory)  
 > box group at a defined location. A source of confusion may be the phrase  

Assuming a trajectory with two subsystems that each have different sampling,
and thus according to your interpretation of the specification different
box groups, is the box group under "observables" necessarily equal to one of
them? Or could it be a third version, perhaps containing the union of the
information in the other two?

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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