The code needs to be refactored and tested properly (see #16).
- Maybe just update to higher MDA version? Or do this at the end of the refactor when testing is up.
- The ClusterEnsemble class is much too big:
Refactor calculation of rgyr and inertia tensor to somewhere else.
Potentially condensed_ions as well.
- Set up new testing for all methods and important options.
- Make unwrap work with parts of a molecule when we got 'Atom' as 'search_in'.
- Check and document of what we calculate rgyr etc. when we do 'Atom' in 'serach_in' for 'cluster_analysis'
The code needs to be refactored and tested properly (see #16).
Refactor calculation of rgyr and inertia tensor to somewhere else.
Potentially condensed_ions as well.