Install CADDSuite

CADDSuite requires the installation of the following libraries:

Qt (http://qt.nokia.com)
Qt SQL drivers (needed for the database tools)(automatically installed with Qt if a SQL installation is found on your system. Otherwise use these instructions)
Boost (http://www.boost.org)
eigen3 (http://eigen.tuxfamily.org)
Open Babel (>=2.3) (http://openbabel.org)
flex (http://flex.sourceforge.net)
bison (http://www.gnu.org/software/bison)
latex (http://www.tug.org/mactex/2011/)
gnuplot (only if you want to use the analyze-tools)(http://www.gnuplot.info/)
sip (only relevant if you want to install the Python-bindings) (http://pypi.python.org/pypi/SIP)
lpsolve (needed for QSAR only) (http://lpsolve.sourceforge.net/)
of which most are provided in the contrib package that you can download with the BALL release.

You have to make sure that the third-party contributed libraries can be found by your system if you prefer to install them yourself instead of using the contrib. This can be done by adding their location to the environment variables PATH and LD_LIBRARY_PATH(Linux)/DYLD_LIBRARY_PATH(MacOS X)

Mac (normally a bash shell):
export PATH=/<locations of new binaries>/:$PATH
export DYLD_LIBRARY_PATH=/<locations of new libraries>/:$DYLD_LIBRARY_PATH

Linux (csh or tcsh shell):
setenv PATH /<locations of new binaries>/:$PATH
setenv LD_LIBRARY_PATH /<locations of new libraries>/:$LD_LIBRARY_PATH

Linux (sh, ksh, or bash shell):
export PATH=/<locations of new binaries>/:$PATH
export LD_LIBRARY_PATH=/<locations of new libraries>/:$LD_LIBRARY_PATH

1. Clone the repository

git clone https://bitbucket.org/ball/ball.git
cd ball
mkdir build
cd build

2. Configure cmake with ballaxy tools (i.e. all BALL tools)

cmake .. -DBALL_BUILD_BALLAXY=ON
make

if you use the contrib for the packages BALL depends on you have to add the contrib-path, too:

cmake .. -DBALL_BUILD_BALLAXY=ON -DBALL_CONTRIB_PATH=<path_to_your_contrib>
make 

* If you want to build packages (currently mostly interesting on MacOS and Windows), add the flag "-DBALL_ENABLE_PACKAGING=true" to the cmake command line and run "make package" instead of a plain make.
* If the make process completed successfully you are done with the installation of BALL - Congratulations!
* The CADDsuite tools can be found at the **bin/TOOLS** subdirectory of your build directory.

3. Set environment variables

BALL_DATA_PATH: <ball_directory>/data
BALLVIEW_DATA_PATH: <ball_directory>/data 
BALL_TEST_DATA_PATH: <ball_directory>/source/TEST/data
PYTHONPATH: <python_installation> (only required if you installed the python bindings and not needed for CADDSuite)

where <ball_directory> is the directory containing the ball installation including the data, source, and build folder.

4. Run tests

make build_tests 
make test

# Don't forget to set the BALL_TEST_DATA_PATH before running make test!

5. Run the CADDSuite tools After this, you can directly start the tools which are located in the directory ball/build/bin/TOOLS/.

If no parameters are specified, each tool will display a documentation of its parameters and a descriptions of its function and use. You can try running the ProteinProtonater tool, for example by

<path to ball dir>/ball/build/bin/TOOLS/ProteinProtonator