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Re: quaternions

From: Konrad Hinsen
Subject: Re: quaternions
Date: Wed, 18 Dec 2019 08:16:35 +0100

Hi Pierre,

> I believe that it is a worthwhile addition. LAMMPS and ESPResSo use 
> quaternions
> as well and could store them in H5MD.

I agree.

> I intend to file a H5MD enhancement proposal but would like feedback. The
> storage scheme would be simple: instead of the cartesian coordinates, the last
> index of the dataset would run over the quaternion components w, x, y, z. This
> order is used internally by LAMMPS, by the Python library rowan. My own code
> uses x, y, z, w so I'll change it :-(
> The name of the data would be "quaternion".

Looks good to me!

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: https://orcid.org/0000-0003-0330-9428
Twitter: @khinsen

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