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dragunov is by Richard Darst, 2007-2008. Created during my work at UT-Austin. GENERAL INFO ~~~~~~~~~~~~ There is an introduction to the code in dragunov.py. Start reading comments from the top. Look at the bottom of dragunov.py for demos on how to use it, after building the C module (see below). You can type `python dragunov.py demo` for a visual interactive demo, which can also serve as a check that everything is set up properly. DEPENDENCIES ~~~~~~~~~~~~ python2.3 or higher. a C compiler. python-ctypes. I'm not sure what the minimum version is, but on debian etch I built it myself. It wasn't hard. python-visual (debian package). Makes it easy to display things in a 3D interactive environment, but not needed for raw simulations. BUILDING ~~~~~~~~ The following command builds the shared library sh build.sh -D FFid=1 you must specify -D FFid=<integer> in order to select which force field to use. Look in dragunov_c.c for info on what force field has which number. Some force fields allow specification of another parameter, like -D LJsigma=<float> Some force fields will print out info on chosen parameters. FILES ~~~~~ dragunov.py -- Main python file. Imports dragunov_c.so to do simulations. Look at the bottom of this file for demos of how to use dragunov. dragunov_c.c -- C shared library. This is complied via build.sh build.sh -- small shell script to build dragunov_c.so. If you look inside, you can see how to do it with ICC instead of GCC. run.py -- file to run my personal simulations. You could look at it, it might help some, but it isn't designed to be used for other people. SFMT* -- C files and all for the Mersenne Twister random number generator. Don't need to be modified. ff/* -- Force Field definition files. Each of these files should define `eij` and `fij`, which are *complied in* to the rest of the code at compile-time. (this could be changed to make it more elegant later.) svd_display.py -- Program to run to display output .ugh files. `python svd_display.py <filename>.ugh` tests/* -- Test codes. Will be useful to see how to use various features.
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