This the beginning of a very basic chemical kinetics solver for chemkin style mechanisms.
Over time it may develop into a more complete package, however for now it will be
developped on a "as personally required" basis.
The backgorund logic was supplied in the form of a C code written by one of my
supervisors for an ODE solver called Sprint. This code is my attempt of writing a more
structured code which is more adaptable to personal requirements.
Suggestions for functions are welcome, however please bear in mind that I am neither a
programmer or chemist by profession.
At the moment, this solver is very limited and draws on the Intel ODE library for solving
the appropriate ordinary differential equations. However in theory any other solver may
be used to solve the system of ODEs. I have done my best to use self contained functions,
hence modifying the code should not be too difficult - though it may be tedious to step
through some of my comments.
The library is NOT included with the distribution and has to be downloaded separately
from the Intel Website. If you know of any similarly good, fast and stable ODE solvers
available that are as easily called and may be distributed with the project, you are
weclome to submit a suggestion to chane the solver.
I am aware of Odepack and for example Sundials - for the former, I really hate Fortran,
however if you can provide me with instruction to compile them to a dll or lib, I could
use those solvers. (Not sure about the dummy routine, or maybe I could work out the
Sundials would require me to read all of the documentation for which I do not have time
at the moment.
I know RMG uses DASSL which is a good solver - but again, it is available as a Fortran
solver, so only if I can have an easy to use library, that can be called with similar ease
as the Intel ODE solver will it be considered.
Finally, a word on the licence:
I am making my files available under a Creative-Commons non-commercial license.
This means you may use these files in any way or form, including modifying them as long as
it is for noncommerical purposes. The only requirement is attribution to the source.
(This means you are allowed to develop closed source softweare based on my work.)
If you would like to use any of my work for a commercial purpose, please feel free to
contact me about it.