Closed JBGreisman closed 3 years ago
To do:
Merging #63 (15c41a7) into main (cb5b764) will decrease coverage by
0.05%
. The diff coverage is95.23%
.:exclamation: Current head 15c41a7 differs from pull request most recent head e75519d. Consider uploading reports for the commit e75519d to get more accurate results
@@ Coverage Diff @@
## main #63 +/- ##
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- Coverage 98.88% 98.83% -0.06%
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Files 38 38
Lines 1441 1453 +12
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+ Hits 1425 1436 +11
- Misses 16 17 +1
Flag | Coverage Δ | |
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unittests | 98.83% <95.23%> (-0.06%) |
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Impacted Files | Coverage Δ | |
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reciprocalspaceship/dataset.py | 98.82% <95.23%> (-0.21%) |
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My most recent push added a test that uses fmodel data to compute a real-space map, shifts the map based on a desired translation using np.roll
, and then back computes corresponding complex structure factors. These are compared to the results of DataSet.apply_symop()
.
I am still working on this for the complex structure factors. This test may not be working as well as I had hoped, but I am not yet ready to come to that conclusion
This PR now fixes DataSet.apply_symop()
for use with both |F|+phi and complex SFs. I updated the test to use a P1 dataset avoid an interdependency caused by the use of apply_symop()
in DataSet.to_reciprocalgrid()
.
P.S. -- I updated my emacs recently to auto-apply black
formatting, which is why there are additional changes to the test_dataset_symops.py
file
Based on visual inspection of maps, it appeared that
DataSet.apply_symop()
was applying phase shifts in the opposite direction of the specified symmetry operation. This PR changes the sign for how phase shifts are applied, and updates the relevant test.