shirtsgroup / analyze_foldamers

Tools for structural analysis of coarse-grained foldamer simulations

MIT License

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Adding CG PyRosetta analysis example (SC Size experiment) #33

Open tlfobe opened 3 years ago

tlfobe commented 3 years ago

Pull request to add analysis scripts for the SC size experiment.

Currently generates:

Energy trajectory plots
Cluster energy distributions
Energy vs RMSD violin plots
Energy vs RMSD scatter plots

tlfobe commented 3 years ago

@cwalker7 I saw this most recent set of tests failed because of a package version conflict (I think?) Looks like your last PR also got canceled because of this

cwalker7 commented 3 years ago

Yeah I also noticed that the test environment didn't install - it seems to be specific to the python 3.8 version, since the 3.6 and 3.7 tests made it past the conda setup step

codecov[bot] commented 3 years ago

Codecov Report

Merging #33 (a10a351) into master (afdd2a4) will decrease coverage by 0.21%. The diff coverage is n/a.

tlfobe commented 3 years ago

A couple of To Do's here:

[ ] Set up parallelized versions of current analysis scripts
- [ ] Adding flags for using scikit learn clustering in parallel
[ ] Setup workflow operations for running simulations analysis using Signac (if possible)
- [ ] Write init file defining the condensed parameter space (just 1D set of parameters from the original scan, not replicas)
- [ ] How do we store clustering results between flow operations?
- [ ] Write flow operations for each of the analyses (or all of them)