Re: [h5md-user] Box image vectors

[Peter Colberg]

On Mon, May 06, 2013 at 04:24:37PM +0200, Felix Höfling wrote:
> Instead of making the interpretation of "position" dependent on the
> existence of "image", I would prefer to attach an attribute to "position"
> stating whether they are absolute or periodically reduced. In the latter
> case, the image data group shall exist and is referred to. This helps to
> ensure file consistency, e.g., if a user copied the position data but for
> some reason not the image vectors.

Good idea, since there are cases where the image vectors can be
discarded while positions are still stored in reduced form, e.g.,
after the equilibration phase of a simulation as input to the
measurement phase.

> Note that the image vector is not necessarily an integer, e.g., for
> Lees-Edwards boundaries. For such boundaries, also the velocities need to
> be corrected for the boundary conditions.

Ok, the data type of “image” is left unspecified.

Peter