[cctbxbb] FYI: The Quaternion Characteristic Polynomial method
Jeffrey Van Voorst
vanv0059 at umn.edu
Fri Oct 19 09:40:05 PDT 2012
Greetings,
If you already know about the quaternion characteristic polynomial
method for a fast closed-form solution of the least squares
superposition problem, this note is mostly noise.
While in the process of updating links to my project, I noticed the note
at the bottom of the cctbx sourceforge page
(http://cctbx.sourceforge.net/). I like the historical nature
presented, and I used the historical method to numerically solve quartic
polynomials in a previous project at Michigan State University that
ranks relatively large datasets of protein small-molecule binding sites
(with respect to a given query site). The superposition method I used
has a closed form and is due to BKP Horn.
Later on (after writing my dissertation), I found that using the
historical method to numerically solve quartic polynomials is not
numerically stable or robust. Fortunately, there is an easy solution,
and if you are interested in a fast closed-form solution for the least
squares superposition problem you would do well (in my opinion) to visit
http://theobald.brandeis.edu/qcp/.
Best regards,
Jeff Van Voorst
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