[MMTK] ChemicalObjects.py MMTK 2.5.13

Dr. Seth Olsen seth.olsen at gmail.com
Mon Sep 18 03:48:48 CEST 2006


Hi Guido,

I have also been having trouble with the MoleculeFactory class in MMTK.  I
have tried the fix that you posted to the mailing list but I haven't gotten
it to work yet.  I don't have an older version available to compare with.  I
was wondering if you could tell me which lines were included in the test (
i.e what lines in ChemicalObjects.py were conditional on blueprint not being
none).

Cheers,

Seth

On 3/6/06, Guido Wagner <wagner at chemie.uni-frankfurt.de> wrote:
>
> Hi !
>
> I updated from MMTK 2.5.7 to MMTK 2.5.13 and had problems using the
> molecule
> factory. The example molecule_factory.py that comes with MMTK does not
> work
> too. In the new version of ChemicalObjects.py the tests
>
> """
> if blueprint is not None:
>         ...
> """
>
> are removed. I did not check why they shold be necessary or not, but if I
> add
> the test again to line 749 (new version) the example and my program work
> fine.
>
> CU Guido Wagner
>
> _______________________________________________
> mmtk maillist  -  mmtk at starship.python.net
> http://starship.python.net/mailman/listinfo/mmtk
>



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Dr Seth Olsen, PhD
Postdoctoral Fellow, Biomolecular Modeling Group
Centre for Computational Molecular Science
Australian Institute for Bioengineering and Nanotechnology (Bldg. 75)
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 3346 3976
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au

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The opinions expressed here are my own and do not reflect the positions of
the University of Queensland.
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