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rs-station / reciprocalspaceship

Tools for exploring reciprocal space
https://rs-station.github.io/reciprocalspaceship/
MIT License
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Use gemmi method to implement `rs.utils.compute_structurefactor_multiplicity()` #160

Closed JBGreisman closed 2 years ago

JBGreisman commented 2 years ago

This PR rewrites rs.utils.compute_structurefactor_multiplicity() to be implemented with methods provided by the gemmi.GroupOps class. Originally, we had implemented this on our own to vectorize the calculation; however, a vectorized version of this calculation is now provided in gemmi.

codecov-commenter commented 2 years ago

Codecov Report

Merging #160 (836f694) into main (6258b95) will decrease coverage by 0.00%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main     #160      +/-   ##
==========================================
- Coverage   98.46%   98.45%   -0.01%     
==========================================
  Files          43       43              
  Lines        1697     1688       -9     
==========================================
- Hits         1671     1662       -9     
  Misses         26       26
Flag Coverage Δ
unittests 98.45% <100.00%> (-0.01%) :arrow_down:

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Impacted Files Coverage Δ
reciprocalspaceship/utils/structurefactors.py 100.00% <100.00%> (ø)

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