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Re: [h5md-user] New commits, "id" and rc
From: |
Peter Colberg |
Subject: |
Re: [h5md-user] New commits, "id" and rc |
Date: |
Tue, 31 Jul 2012 12:43:48 -0400 |
User-agent: |
Mutt/1.5.21 (2010-09-15) |
On Tue, Jul 31, 2012 at 12:27:37PM -0400, Peter Colberg wrote:
> On Tue, Jul 31, 2012 at 05:45:23PM +0200, Felix Höfling wrote:
> > @Peter: If I remember correctly, in HALMD/master the box group is
> > currently created in the trajectory group, which makes the iteration
> > over particle groups a bit cumbersome. So I was glad to see that it
> > is not so in the H5MD proposal (I already wanted to suggest moving
> > it somewhere else.)
>
> I just checked this, HALMD conforms to the latest H5MD draft.
>
> -- lua/halmd/mdsim/box.lua
>
> 118 local writer = file:writer({location = {"observables", "box"},
> mode = "truncate"})
> 119 local group = assert(writer.group)
> 120 group:write_attribute("type", h5.string(), "cuboid")
> 121 writer:on_write(box.edges(self), {"edges"})
> 122 writer:on_write(box.origin(self), {"offset"})
Wait, actually it doesn't…
Right now we always write "edges" as a matrix, but the specification
says that "edges" should be a vector if type is "cuboid".
Peter