[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 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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