Re: [h5md-user] Offset

[Pierre de Buyl]

Konrad Hinsen <address@hidden> a écrit :

> My converter for protein trajectories is making good progress: for
> non-periodic simulations, it seems to work.
>
> While working on periodic boxes, I hit a problem: I don't understand
> what the "offset" value is supposed to contain, nor even why it
> exists. The periodicity of a system in space is fully described by
> three lattice vectors, which are stored in "edges".

Some people work with [-L/2:L/2], others with [0:L].

offset is there so that users may dump their position data without
operation between memory and file, whatever box convention they use.

Pierre