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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!
Regards,
Konrad.
--
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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
http://dirac.cnrs-orleans.fr/~hinsen/
ORCID: https://orcid.org/0000-0003-0330-9428
Twitter: @khinsen
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- quaternions, Pierre de Buyl, 2019/12/17
- Re: quaternions,
Konrad Hinsen <=
Re: quaternions, Pierre de Buyl, 2019/12/18