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[h5md-user] box and observables

From: Konrad Hinsen
Subject: [h5md-user] box and observables
Date: Thu, 19 Sep 2013 16:20:01 +0200

First, some good news: I can convert my protein trajectories to
H5MD+Mosaic format, and I have a simple molecular viewer to look at
them. All that seems to work fine for non-periodic systems.

While looking at the extension to periodic systems, I noticed what
looks like a mistake.

In the particles group, each subgroup has its own box subgroup.
However, in the observables group, there is only one box subgroup for
all observables and all subgroups of observables. This implies that
all observables must use the same time sampling grids. It doesn't
really make sense to allow different sampling for the coordinates of
each subgroup but not for the observables, which is why I suppose this
is a mistake.

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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