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?