[MMTK] (no subject)

[Dr. Seth Olsen]

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



ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms

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 

ccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccmsccms