[MMTK] VectorField

khinsen at cea.fr khinsen at cea.fr
Thu Jun 16 18:57:12 CEST 2005

On Jun 16, 2005, at 16:52, Nathalie Reuter wrote:

> I used to calculate vector fields (of normal modes vibrations) and it 
> worked really fine with MMTK-2.4.1.
> I upgraded to 2.5.7 and got the following error message:

I thought I had fixed that in 2.5.7, but I will check again.

> Has something been changed in the Modes object?

Yes, a lot. The normal mode module has been replaced by a subpackage 
containing separate modules for energetic, vibrational, and Brownian 
normal modes. The error message you get is due to that restructuring, 
as some internal attribute names have changed. When modes created with 
older versions are loaded into 2.5, they need to be adapted, and 
apparently that doesn't yet work as well as I thought it did.

If your mode calculation is not expensive, just redo it with 2.5. 
Otherwise, be patient for a while, I won't be able to look into this 
before next week. If you have an example file that you can send me, 
that speeds thing up.

BTW, note that mode files generated with 2.5 cannot be read with 2.4. I 
may or may not fix that in the future, it certainly does not have a 
high priority. In any case, only vibrational modes could be made 
backwards compatible.

Konrad Hinsen
Laboratoire Léon Brillouin, CEA Saclay,
91191 Gif-sur-Yvette Cedex, France
Tel.: +33-1 69 08 79 25
Fax: +33-1 69 08 82 61
E-Mail: khinsen at cea.fr

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