Re: [h5md-user] fields of observable group

[Peter Colberg]

On Tue, Aug 30, 2011 at 05:34:32PM +0200, Felix Höfling wrote:
> Am 30.08.2011, 16:39 Uhr, schrieb Peter Colberg
> <address@hidden>:
> 
> >Good thing you mention the parameters group:
> >
> >I propose to drop this common name, and let a program use its
> >program name instead (e.g. “halmd”). A common name such as
> >“parameters” suggests that the group's structure is somewhat
> >standardized, which is not the case. More importantly, this avoids
> >the confusion of trying to resume with *parameters* written by a
> >different, incompatible program.
> >
> >What do you think of this proposal?
> >
> I have one objection: it might be of advantage to have some
> parameters standardised, e.g., the box size. Otherwise, an H5MD
> reader could not retrieve the box size from an H5MD file without the
> trajectory group. (And the box volume is certainly an interesting
> quantity independent of the trajectory.)

That is not an objection, but an endorsement of my proposal ;-).

We would definitely not want to mix non-specified (i.e. program
dependent) and specified parameters in the same group. This is
why it is a good idea to give program-dependent parameters
a program-dependent group name from the beginning.

With regard to the box size, should we postpone this to version 0.2?

Peter