[MMTK] Bug in MMTK.Collections.rotationalConstants()?

Andreas Kring akring1729 at gmail.com
Tue Feb 12 12:23:18 UTC 2008


Hello,

I think there is a bug in MMTK.Collections.rotationalConstants()... or 
rather it looks as if the bug is in MMTK.Units. When I run the script 
below, I get the error:

------ Script begin ------
from MMTK import *
from MMTK.Trajectory import Trajectory

tr = Trajectory(None,'data/solvation.nc')
print 'len(tr) = ',len(tr)

u = tr.universe
u.setFromTrajectory(tr,29)

tr.close()

c = u[0].rotationalConstants()
------ Script end ------

------ Error message ------
Traceback (most recent call last):
   File "<stdin>", line 1, in <module>
   File "/usr/lib/python2.5/site-packages/MMTK/Collections.py", line 
124, in rotationalConstants
     from Units import h, pi
ImportError: cannot import name pi
---------------------------

In MMTK.Units there are references to Numeric, but I have set up my MMTK 
installation to work with Numpy. I guess the easiest way to fix this is 
just to add pi manually in MMTK.Units?

Kind regards
Andreas



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