Merge pull request #3953 from RosettaCommons/vmullig/bin_analysis_in_cluster_app
Add bin string analysis to energy_based_clustering application
This allows the number of unique ABOXYZ bin strings (with or without cyclic permutation, depending on whether cyclic permutations during clustering are allowed) to be counted.
Completed tasks:
- Add flag for this analysis.
- Checks that this is only being applied to alpha-amino acids or to peptoids.
- Add functions for computing bin strings.
- Add counters for unique bin strings.
- Add output:
- Bin strings for every structure.
- Bin strings for every cluster center.
- Summary of number of unique bin strings (for structures and for cluster centers).
- Summary of number of unique bin strings if strings and their mirror images are considered to be equivalent (for structures and for cluster centers).
- Unit tests.
- Beauty.
- Documentation -- added to this page: https://www.rosettacommons.org/docs/latest/application_documentation/analysis/energy_based_clustering_application (though it may take a day or so to show up).
- Integration test.