Re: The Plan

["David J. Dooling" <d-dooling@nwu.edu>]

First I would like to state that the GSL is indeed a wonderful tool,
but having played with a little, the API is a bit cumbersome.  In my
opinion, switching to C++ will alleviate much of this bulkiness (not
create more) and will therefore make the GSL more usable.  Therefore,
I think the proposed plan is a definite step in the right direction.
After all, now that the GNU Compiler Collection (GCC) has such strong
support for C++, there is no reason not to use it.

As a side note, I am (in the early, early stages of) developing a
GPL'd chemical reaction modeling tool in C++ which will be able to
generate reaction mechanisms, solve them using both standard
integration techniques and kinetic Monte Carlo, and optimize kinetic
parameters using experimental data (and perhaps more later - molecular
dynamics, stat thermo, heck maybe even quantum chemical capabilities).
(Looking for good random number generators for my kinetic Monte Carlo
code is when I came across the GSL.)  Anyway, while the GSL has
several integration algorithms, none are particularly good at solving
stiff ODE's.  So I am going to have to implement something akin to the
GEAR, DASSL, and EPISODE codes.  Anyone who has looked at the FORTRAN
codes for these programs knows that it will not be a simple
translation, so I figured I would go all the way and do it in C++.
With the new plan, this will fit nicely into the GSL if anyone would
be interested in its inclusion.  Warning: I will not get around to
this implementation for at least 6 months due to other more pressing
development issues.

So let me know if anyone would be interested in seeing these
capabilities in GSL (or perhaps someone is already working on it).

Also let me know if anyone is interested in the capabilities of my
program.  Does anyone know of similar efforts?

Finally, if anyone is interested in helping, please feel free to
contact me.

dd
~~
d-dooling@nwu.edu
David J. Dooling
Department of Chemical Engineering
Northwestern University
http://winnie.chem-eng.nwu.edu/~dd/