Re: [h5md-user] Variable-size particle groups

[Olaf Lenz]

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Hi!

I just remembered another issue that comes up with varying particle
numbers in a simulation: the particle identity. When a particle
disappears from the simulation, are all other particle data afterwards
shifted one down? In particular for visualization, this information is
crucial.

Therefore, in a simulation with varying particle number, it is probably
necessary to add some way to identify a particle in the array, e.g. by
adding another subgroup "particle_id[variable x N]" to the trajectory
group.

In general, standardizing such a subgroup might also be useful in
simulations with fixed particle numbers, e.g. for parallel IO, where the
particles are not always stored on the same CPU.

Olaf

- -- 
Dr. rer. nat. Olaf Lenz
Institut für Computerphysik, Pfaffenwaldring 27, D-70569 Stuttgart
Phone: +49-711-685-63607
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