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Re: [h5md-user] box and observables

From: Konrad Hinsen
Subject: Re: [h5md-user] box and observables
Date: Tue, 24 Sep 2013 18:13:06 +0200

Peter Colberg writes:

 > I must say that I am beginning to side with Pierre on this one, who
 > sees “premature complexification” of the observables group.

I am beginning to believe that we are already at a complexity level
that's way too high for my brain ;-)

In the following, I limit myself to the "particles" group, which is
where my immediate needs are. Even that part is far from clear to me.

 > Let’s consider the implementation for a second. Whether box is
 > replicated to multiple locations or not, a writer would probably
 > implement a single function that appends the box information at the
 > current time to the box group, which is invoked by particle and
 > observables modules that rely on the box information.

What about a writer that writes two different subsystems at different
sampling intervals? With a single box group, that requires a lot of

Next, the reader: if there is a single box group but differently
sampled positions for different subsystems, reading the box
information is a lot of work and slow.

So looking at this purely from the point of view of writing and
reading positions, a box group per subsystem is highly desirable.

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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