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

[Peter Colberg]

On Thu, Aug 01, 2013 at 02:19:13PM +0200, Felix Höfling wrote:
> Am 01.08.2013, 14:11 Uhr, schrieb Pierre de Buyl
> <address@hidden>:
> 
> >On Thu, Aug 01, 2013 at 10:50:25AM +0200, Felix Höfling wrote:
> >>"cuboid" is to be understood as "hypercuboid" with a straightforward
> >>generalisation to dimensions lower and higher than 3. I think the
> >>main purpose of these attributes is to discriminate between the
> >>various shapes of edges: a vector for cuboid, and a set of vectors
> >>for triclinic.
> >>
> >>What about dropping the "geometry" attribute and interpreting
> >>"edges" according to its shape? See the attached patch for details.
> >>I have also included a scalar shape for a natural support of the
> >>simplest and very common case: cubic boxes.
> >>
> >
> >cuboid and triclinic are 3D but the specifications then refers to
> >D-dimensional
> >data so that there is no confusion.
> >
> >Interpreting "edges" to infer "geometry" is an opposite way of
> >working than what
> >you suggested in the past :-)
> >I can live with both situations but keeping "geometry" seems more
> >simple to me.
> >
> 
> I was in favour of the "dimension" attribute since the dimension is of
> interest in different situations, independently of the box edges.
> 
> The "geometry" attribute, on the other hand, appears to have a useful
> interpretation only in conjuction with the values in edges. So one has to
> read "edges" anyway. This motivated the suggested modification.

I am also in favour of dropping the geometry attribute. Felix, please
go ahead with the changes, including the boundary values "periodic"
and "none".

Peter