|
From: | Pierre de Buyl |
Subject: | Re: [h5md-user] fields of observable group |
Date: | Tue, 30 Aug 2011 19:09:23 +0200 |
Ok, then the idea would be to have no parameters group but the specification would suggest that programs creating H5MD files create a "program_name" group for that (or other) purposes. An observable with the box size as a function of time for variable size simulations would fit this need, also.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.
I'd go with either a very simple definition (like min/max or min/ length attributes to the position dataset) or none for 0.1.With regard to the box size, should we postpone this to version 0.2?
Pierre
[Prev in Thread] | Current Thread | [Next in Thread] |