[MMTK] (no subject)

Dr. Seth Olsen seth.olsen at gmail.com
Tue Aug 2 05:20:40 CEST 2005


Hi MMTKers,

And perhaps I should also mention that I am using Python 2.3.4.  

Cheers,

Seth

On 8/2/05, Dr. Seth Olsen <seth.olsen at gmail.com> wrote:
> Hi MMTKers,
> 
> I have just recently started using MMTK's capacity in python scripts
> that I write for my research.  It is quite useful.  However, I have
> run into a problem: when I attempt to use the
> GroupOfAtoms.centerAndMomentOfInertia method (and also
> GroupOfAtoms.centerOfMass) the following error is raised:
> 
> Traceback (most recent call last):
>   File "./parsecentraldiffgrad.py", line 27, in ?
>     molecule=molprotools.makeMMTKgroup(names,geo,verbose=1)
>   File "/home/seth/Pyscripts/molprotools.py", line 1045, in makeMMTKgroup
>     print molecule.centerAndMomentOfInertia()
>   File "/usr/local/lib/python2.3/site-packages/MMTK/Collection.py",
> line 112, in centerAndMomentOfInertia
>     mr = mr + ma*r
>   File "/usr/local/lib/python2.3/site-packages/Scientific/Geometry/VectorModule.py",
> line 70, in __add__
>     return Vector(self.array+other.array)
> AttributeError: array
> 
> The first two files that are referred to are my own code, but the
> error seems to occur at the level of the ScientificPython code.  Has
> this error come up before and, if so, has it been addressed?  I note
> that I cannot find the attribute 'array' for vector objects in the
> Scientific Python documentation.  I am running ScientificPython 2.4.9.
> 
> Cheers,
> 
> Seth
> 
> 
> 
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> 
> Dr Seth Olsen, PhD
> Postdoctoral Fellow, Biomolecular Modeling Group
> Centre for Computational Molecular Science
> Chemistry Building,
> The University of Queensland
> Qld 4072, Brisbane, Australia
> 
> tel (617) 33653732
> fax (617) 33654623
> email: s.olsen1 at uq.edu.au
> Web: www.ccms.uq.edu.au
> 
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> _______________________________________________
> 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
Chemistry Building,
The University of Queensland
Qld 4072, Brisbane, Australia

tel (617) 33653732
fax (617) 33654623
email: s.olsen1 at uq.edu.au
Web: www.ccms.uq.edu.au 

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