Closed chrisiacovella closed 4 years ago
Merging #52 into master will increase coverage by
1.17%
. The diff coverage is48.21%
.
@@ Coverage Diff @@
## master #52 +/- ##
==========================================
+ Coverage 37.93% 39.10% +1.17%
==========================================
Files 11 11
Lines 464 514 +50
==========================================
+ Hits 176 201 +25
- Misses 288 313 +25
Impacted Files | Coverage Δ | |
---|---|---|
analysis/load.py | 15.10% <0.00%> (-0.69%) |
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analysis/utils.py | 31.03% <0.00%> (ø) |
|
analysis/residue.py | 48.00% <44.44%> (-4.95%) |
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analysis/molecules/molecules.py | 82.75% <62.16%> (-7.15%) |
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Looks like all checks are passing. Can you give this a once over to see if there are any issues I haven't accounted for?
I think this is okay for now. In the future it might be better to take a cleaner/extensible approach by making molecule.tails
a dictionary so each tail has a name (i.e. {"sph": [list_of_indices], "fa": [list_of_indices], "fa_equal_tails": [list_of_indices]}
). And then we can specify which tail(s) to use in the S2 calculation by name.
Also, currently the tilt angles in the results is an (N_frames*N_tails) array of the tilt angle. Labeling each column with the tail name would make it easy to filter them out by type.
This PR allows the director to be calculated not from the tails, but from a new region defined in molecules labeled "la_regions" (linear analysis regions). If la_regions isn't defined in the file, it will copy the indices from the tails section in the molecules file.