[MMTK] serializing normal modes across MMTK versions
rcrehuet at gmail.com
Tue Oct 4 13:50:21 UTC 2011
You can convert a modes object into a numpy array with:
And then save, pickle or whatever as a numpy array. Other modules, such as
MDAnalysis can use numpy arrays to write gromacs vectors, for example.
See also some previous posts (by me) about the difference between
numpy.asarray(modes) and modes.array.
2011/10/4 Edvin Fuglebakk <edvin.fuglebakk at ii.uib.no>
> Dear MMTK mailing list.
> I would like to communicate serialized normal modes (calculated with MMTK)
> between computational environments, with possibly different versions of
> python and MMTK. Is there are recommended way for doing this. The MMTK.save
> and MMTK.load function seems to be sensitive to the python / MMTK
> Edvin Fuglebakk
> Ph.D. student
> Department of Informatics
> University of Bergen (UiB)
> edvin.fuglebakk at ii.uib.no
> mmtk maillist - mmtk at starship.python.net
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