rfe protocol: Adds bfactor labels to output topology #499
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0.25 for unique A 0.50 for core 0.75 for unique B
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## main #499 +/- ##
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+ Coverage 91.88% 92.01% +0.13%
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Files 111 113 +2
Lines 6739 6850 +111
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+ Hits 6192 6303 +111
Misses 547 547
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IAlibay
approved these changes
Aug 10, 2023
| @@ -527,10 +527,19 @@ def run(self, *, dry=False, verbose=True, | |||
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| # b. Write out a PDB containing the subsampled hybrid state | |||
| bfactors = np.zeros_like(selection_indices, dtype=float) # solvent | |||
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ultimately I think this might a bit of cleaning / expansion, but let's just go with it for now whilst we workshop exactly what we need out of all of this.
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Unique A components have bfactor = 0.25
Core components (both A and B) have bfactor = 0.5
Unique B compnents have bfactor = 0.75
All other atoms have bfactor = 0.0
(eventually protein will be labelled = 1.0)
@IAlibay you might need this, feel free to reformat it as you like
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