README

This python script is written to support crystolographical data screening for poly-state structures.
The folder contains two main python files for color-coded data analysis.
- Ellipsoid.py generates the dendrogram and coordinate variation ellipsoid
- Cellcluster.py generates scatter plot for cell-based cluster visuallization

The scripts take some of outputs from Kamo (https://github.com/keitaroyam/yamtbx/blob/master/doc/kamo-en.md) for further analysis.

Requirement:
- Python 3.8
- Matplotlib (https://matplotlib.org/)
- Numpy (https://numpy.org/)
- Sklearn (https://scikit-learn.org/stable/)
- Scipy (https://www.scipy.org/)
- Pandas (https://pandas.pydata.org/)
How to run:
- python ellipsoid.py cctable.dat manual_coordinate_146.txt CLUSTERS.txt 1.0
    #argv[1]: cctable.dat from Kamo outputs
	#argv[2]: file contains coordinates of a specific residue of all structures
	#argv[3]: CLUSTERS.txt from Kamo outputs
	#argv[4]: height cutoff
    Output will be Figure_5 and Figure_8
- python cellcluster.py cell_base.cvs
    Output will be Figure_6