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

[Felix Höfling]

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:
> > Am 31.07.2013, 18:43 Uhr, schrieb Peter Colberg
> > <address@hidden>:

> > >
> > >But what about the geometry attribute? So far, the choices "cuboid"
> > >and "triclinic" mandate three dimensions, and a box with finite edges
> > >lengths for all dimensions. We did not consider two-dimensional
> > >systems, or infinite boundaries, where the latter is hard to classify
> > >using a string.
> > >
> >
> > "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.

Felix