Table of Contents
complexes++ is a Monte-Carlo engine for coarse grained protein models. For an explanation of the implemented algorithms please have a look into the manual.
You can find examples of using complexes++ in the pycomplexes included tutorials.
To install all build requirements you can run the following commands on ubuntu/debian.
git submodule update --init --recursive # to get inastemp
To build complexes use
mkdir build && cd build
cmake ..
make -j
sudo make install
The default installation path is /usr. To change the installation directory to
/your/path change the second line to
cmake -DCMAKE_INSTALL_PREFIX:PATH=/your/path ..
This will install complexes in /your/path/bin.
To find help for the complexes++ program options use
complexes++ --help
Complexes++ is written in C++. Do develop
We use a mixture of unit and integration tests. You can find them all in the tests folder. Assuming you already build complexes you can prepare the test environment and run tests with the following commands.
conda create -n complexestest -f conda-linux-64.lock
conda activate complexestest
cd build
make tests
This will create a conda environment with the python packages we need to our integration tests. If you want to add new run time dependencies for the tests please add them to the pyproject.toml file and create a new lock file using conda-lock.