Re: [h5md-user] box data as part of trajectory/position

[Peter Colberg]

On Tue, Nov 20, 2012 at 03:41:03PM +0100, Felix Höfling wrote:
> I agree that all data groups should obey the same value/step/time pattern.
> Having the box data on the same level as position would fine for me as
> well.
> 
> Apart from having the same structure, is there another benefit of explicit
> time and step fields in box?
> 
> My motivation was that H5MD allows additional fields in a group in
> addition to value/step/time, and the group is still a valid data group.
> (Is this right?) Box would then be such an additional field, it would be
> merely a (mandatory) attachment to position than a data group in the
> strict sense. The actual box data group (with value/step/time) shall be
> found in observables.
> 
> I'm still a bit in favour of not doubling datasets that are enforced to be
> equal, but I would also accept the requirement of position/step and
> box/step being tied together (by copy or link). The question is mainly
> whether box/step and box/time shall be mandatory or optional fields if in
> conjunction with position.

Welcome to the Möbius discussion :-). Enforcing equal step and time
datasets will not happen. You will have to live with the possibility
that your H5MD reader needs to seek in time and step datasets.

Peter