[MMTK] Problem with rotateAroundCenter()

Andreas Kring akring1729 at gmail.com
Thu Aug 9 09:36:59 UTC 2007


And thank you for the very nice MMTK modules!
I have a problem with the rotateAroundCenter() and the randomRotation() 

I've tried something similar to the example given in K. Hinsens, Journal 
of Computational Chemistry, Vol. 21, No. 2, 79–85 (2000), but it is not 

 >>> from MMTK import *
 >>> m=Molecule('water',position=Vector(0.,0.,0.))
 >>> m.rotateAroundCenter(Vector(0.,0.,1.),45*Units.deg)

When I execute the code above, I get the error:
'Parameter 14 to routine cblas_dgemm  was incorrect'

I get the same error if I try this:

 >>> from MMTK import *
 >>> from MMTK import randomRotation
 >>> randomRotation()
Parameter 14 to routine cblas_dgemm  was incorrect

What can I do to fix this problem?

Kind regards
Andreas Kring

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