[MMTK] Auto-discard notification

Konrad Hinsen research at khinsen.fastmail.net
Fri Jun 24 17:10:19 UTC 2011


On 24 Jun, 2011, at 18:47 , Konrad Hinsen wrote:

> MMTK currently uses netCDF for storing trajectory files. If you use netCDF4 (which is not a requirement; MMTK works just fine with netCDF 3), it should indeed be possible to generate trajectories that are HDF5 files following the netCDF conventions. I say "should" because I didn't actually try this yet. But in theory, it should be sufficient to use file mode "w4" for doing what you want, i.e.
> 
> 	Trajectory(universe, "my_trajectory.h5", "w4")
> 
> If that works indeed, then you can of course use links from other HDF5 files.

I just realized that this is trivial to test, so I did. It works. You can also read back those file like any other MMTK trajectory. All it takes is the "w4" mode when writing. ScientificPython 2.9 is required for this.

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
Saint Aubin - BP 48
91192 Gif sur Yvette Cedex, France
Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
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