[MMTK] Collection.findTransformation()

Konrad Hinsen hinsen@cnrs-orleans.fr
Tue, 27 May 2003 20:23:05 +0200


On Tuesday 27 May 2003 20:14, Kyle Krull wrote:

> =09Does anybody know what could cause this sort of error?  I've tried
> looking at the code for findTransformationAsQuaternion(), but it's a bi=
t
> confusing to me.  What I need is for the atoms to be matched by name, b=
ut
> I'm not sure if this is being done or not.

No. The transformation code is made for comparing two configurations of t=
he=20
same system. You should in fact get an error message when you compare=20
configurations of different systems. How are you doing it?

There is currently no provision for matching atoms in different molecules=
 in=20
MMTK. Matching by name within a residue is rather easy to code in Python=20
though. What you should do is create a new Configuration object and then=20
store the positions of the matching atoms in it. Then do a superposition =
fit.

Konrad.
--=20
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