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

[Felix Höfling]

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

> On Wed, Jul 31, 2013 at 11:08:12AM +0200, 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 ...
>
> The choices "periodic" and "none" would be fine with me, too.
>
> 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.
>
> Peter

"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.

Felix

txtRffOYTZVOu.txt
Description: Text Data