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Re: [h5md-user] boundary conditions (again)

From: Olaf Lenz
Subject: Re: [h5md-user] boundary conditions (again)
Date: Wed, 31 Jul 2013 11:57:49 +0200
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On 07/31/2013 11:08 AM, Felix Höfling wrote:
> Hence, I suggest that the boundary type "nonperiodic" is replaced 
> either by the empty string or by "none" (synonym for
> "unspecified"). In this case, the edge specification along this
> axis is not relevant. Even more, if all axes have "none", "edges"
> could be dropped at all ...

Yes, good idea!

> What would be the impact of a missing box on visualisation tools?

No problem for VMD, and I cannot imagine this to cause problems anywhere
else. When no box is given, you can just not display a periodic box, and
not display periodic images. Which makes sense, somehow.

> NB: actually, it would be more correct to speak of the boundary 
> condition of the box _faces_ instead of axes or directions. On the 
> other hand, to opposite faces will most likely have the same type
> of BC.

I disagree. The nice thing about periodic boundaries is that there are
no faces and no position that is distinguished from any other position.
Talking of faces implies otherwise.
However, you are of course right that the coordinate axes do not
necessarily have to do anything with the axes of the boundaries. I
haven't seen anything else, though.


- -- 
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Allmandring 3, D-70569 Stuttgart
Phone: +49-711-685-63607
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