Adding options to do analysis by FAH project and by run.

choderalab / kinalysis

Scripts for analyzing simulations of kinases!

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Adding options to do analysis by FAH project and by run. #9

Closed sonyahanson closed 8 years ago

sonyahanson commented 8 years ago

Added option to analyze by FAH project, using e.g. --project 11401.
Also makes new folder for results.

If you don't use any flags it still runs exactly as before (e.g. you can still hardcode the 'files' and 'protein' as defaults.)

sonyahanson commented 8 years ago

Found a problem with the Aloop definition for reference structures while adding DDR1 inputs.

Also added figures I've shown before / generated for previous projects to kinalysis (called 'by runs' for short, because they separate out runs):

looking at DFG dihedral distribution separated by whether run starts in DFG-in or DFG-out
plotting individual runs on Shukla plot (identified by color, and stars indicate where they started)

jchodera commented 8 years ago

Added option to analyze by FAH project, using e.g. --project 11401.

Cool!

sonyahanson commented 8 years ago

Merging this so it's less confusing for @juliebehr to use (and make issues and changes on things that need to be fixed). Was punting til I made 'by_runs' an optional argument. Right now it will make the 'by_runs' figures, but not put them in your pdf.