Note this repo has moved to https://github.com/RUBi-ZA/MODE-TASK

MODE-TASK

Collection of tools for analysing normal modes and performing principal component analysis

Installation

Download the project:

git clone https://github.com/RUBi-ZA/MODE-TASK.git
cd MODE-TASK

Install dependencies and set up Python virtual environment:

sudo apt install virtualenvwrapper python-dev 
virtualenv venv
source venv/bin/activate
pip install --upgrade pip
pip install numpy
pip install matplotlib
pip install cython
pip install mdtraj

Compile C++ binaries:

sudo apt install g++
g++ -I cpp/src/ ANM.cpp -o ANM
g++ -I cpp/input/ getEigenVectors.cpp -o getEigenVectors

Usage

For more detailed documentation on installation and usage of the tool suite please see our ReadTheDocs site