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<p><font face="serif">So I know some of you are working on Homework
3 and the NMR project -- and you are getting to that part where
you have to start computing the cubic splines. I encourage you
to do the homework first -- get your code working on those
smaller problems, and then move to the project.</font></p>
<p><font face="serif">For both the natural and clamped cubic spline
your text provides pseudocode (Algorithms 3.4 and 3.5). If you
look closely at those algorithms the notes tell you that
portions of the algorithm are solving a tridiagonal linear
system using a matrix algorithm from Chapter 6. You will be
fine using the algorithms as they are written, but some of you
asked me about using math/linear algebra libraries for this
process.</font></p>
<p><font face="serif">For those that want to try this, I have
examples of how to use three math libraries: LAPACK (Fortran),
GSL (C), and Armadillo (C++). You will find the example code
in the EXAMPLES section of the
<a class="moz-txt-link-freetext" href="https://theochem.mercer.edu/csc335">https://theochem.mercer.edu/csc335</a> web page. Cobra was missing
the include files for Armadillo, but I fixed that.</font></p>
<p><font face="serif">You will find compilation instructions inside
all three of the code sources. I just tested all three on cobra
and they work perfectly. If you need to get more information
about these libraries work I have links to the documentation in
the REFERENCE section of </font><font face="serif"><a class="moz-txt-link-freetext" href="https://theochem.mercer.edu/csc335">https://theochem.mercer.edu/csc335</a>.</font></p>
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<div class="moz-signature">-- <br>
<b><i>Andrew J. Pounds, Ph.D.</i></b><br>
<i>Professor of Chemistry and Computer Science</i><br>
<i>Director of the Computational Science Program</i><br>
<i>Mercer University, Macon, GA 31207 (478) 301-5627</i></div>
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