rs-station / reciprocalspaceship

Tools for exploring reciprocal space
https://rs-station.github.io/reciprocalspaceship/
MIT License
29 stars 13 forks source link

Add complex structure factor support to DataSet.hkl_to_asu() #64

Closed JBGreisman closed 3 years ago

JBGreisman commented 3 years ago

Fixes #15 by adding support for complex structure factors to DataSet.hkl_to_asu(). This method, as well as DataSet.hkl_to_observed() and DataSet.apply_symop() now support applying phase shifts complex structure factors as well to PhaseDtype columns.

This method is tested by confirming that:

codecov-commenter commented 3 years ago

Codecov Report

Merging #64 (326d5ef) into main (8f2d073) will increase coverage by 0.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@           Coverage Diff           @@
##             main      #64   +/-   ##
=======================================
  Coverage   98.89%   98.89%           
=======================================
  Files          38       38           
  Lines        1450     1454    +4     
=======================================
+ Hits         1434     1438    +4     
  Misses         16       16           
Flag Coverage Δ
unittests 98.89% <100.00%> (+<0.01%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
reciprocalspaceship/dataset.py 99.05% <100.00%> (+<0.01%) :arrow_up:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 8f2d073...326d5ef. Read the comment docs.