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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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