Stuff
Started DBSCAN clustering
Edited the main.py and isolated intensity parser. Also worked on some regex stuff so xas parsing is more accurate. those changes are in main. They are not done yet
updating repo
Documentation
more documentation
Did linear regression and PCA sanity checks. Also ran PCA on S-S distances. I found three numerically significant groups of principal components. I think this is correct because there are supposed to be about 3 distance groups. One of the groups are Sulfur termini, which are decently correlated to the distance relationships of non-termini Sulfur atoms, which I think explains why one of the principal component values was significantly smaller (but still large enough to be considered statistically significant) than the others.
quick commit
Finished the angle generation.
stuff
A lot of debugging. Also, I tried a bunch of factor analysis on CO2. Tried powers, sines, cosines, angles. Also I tried varimax rotations.
Tried a bunch of factor analysis and varimax
Fiddled with Pearson coeffs and now I will do lin reg. Normalized coords and cleaned up and documented code.
Got the energy tracking working per my preferences. Now i need to work on maxima detection. the past 3 attempts failed
Energy tacking is done! After locating an avg peak, we find the peak for all the individual atoms that is closest to this peak and do regression on the intensity values of those peaks.
Peak tracking and such
Finished the edit distance for peak tracking. Did support functions, extrema finding, worked on Peak class, etc
Merge branch 'arun_analysis' into lev_analysis