Compiling the Code

After you obtained the code as lined out in the RepositoryGuidelines, you do the following:

./autogen.sh

This creates the necessary autoconf and automake files.

After this,

mkdir build
cd build
../configure --prefix=`pwd`

which will run the configure script that checks whether you have a current version of the

• GNU Scientific Library (GSL)
• Qt4 framework
• Boost library 1.40 or newer with program_options and threads
• CPPUnit framework

--prefix is the argument to tell configure where all program code should go to (pwd is the unix command for the current working directory). There are others, see

../configure --help

and some enable/disable switches you should check out:

• --enable-hydrogen - says that hydrogen is treated special in the fragmentation parts
• --enable-ecut - says that the TestRunner, comprising all unit tests in one exectuable, shall make use of the Eclipse CppUnitTest (ECUT). If this is started within eclipse with this plugin instanlled, a shiny interface will tell you what failed and what not.

Now, we are ready to compile and install.

make
make install

And if everything went well, you should launch the unit tests and the testsuite by

make check

If everything is OK, you have a working version of molecuilder in form of the executables bin/molecuilder and bin/molecuildergui.