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From: | Felix Höfling |
Subject: | Re: [h5md-user] boundary conditions (again) |
Date: | Thu, 01 Aug 2013 10:50:25 +0200 |
User-agent: | Opera Mail/12.15 (Linux) |
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
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