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Re: [h5md-user] Case of 1D systems
From: |
Peter Colberg |
Subject: |
Re: [h5md-user] Case of 1D systems |
Date: |
Tue, 16 Aug 2011 13:34:38 -0400 |
User-agent: |
Mutt/1.5.21 (2010-09-15) |
Hi Felix, hi Pierre,
On Tue, Aug 16, 2011 at 10:44:35AM -0400, Pierre de Buyl wrote:
> Hi Felix,
>
> One of the reasons I am asking this is that in my current
> implementation, the H5MD routines automatically take into account
> the kind and shape of the data that is sent to them.
> What happens is that it ends up being easier to work without the
> last dimension, then. I need to add it "by hand" for now.
>
> If the same situation happens in other implementations, it becomes
> easier to drop the last dimension, else not.
> As for the analysis, I usually do it in Python where it would quite
> easy to handle the flexibility.
I second that.
In HALMD we would have the same issue: 1-dimensional coordinates stored
in a vector<double> would be written with one dimension less than
multi-dimensional coordinates in a vector<fixed_vector<double, N> >.
Peter