Proper computation of SYSTEM quality - #504
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…It fixes SYSTEM quality for single-lipid non-fully populated MD-experiment pairs
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According to documentation https://databank.readthedocs.io/stable/quality.html
system quality should be multiplied by (1-w) for each fragment. In the code, we had (1-w) computed for whole lipids for all fragments and then П(1-w_i) was multiplied to all averaged fragment qualities. It was a bug.
Now, the situation is fixed. We check fragment-by-fragment. If the headgroup quality is nan for 1 lipid, then we do
penalty["head"] *= (1-w)wherewis a molar fraction. It now doesn't affect at all the quality of the tails, which is proper. Now, it looks proper. Database should be recomputed after this merge is done.It's a small but very important fix.
Fixed qualities are visible in this branch https://github.com/NMRLipids/BilayerData/commits/403-view-fixed-qualities/. One may pay attention to this commit: NMRLipids/BilayerData@778dda9
📚 Documentation preview 📚: https://databank--504.org.readthedocs.build/