Make align AnalysisBase classes use the Results class#3280
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IAlibay merged 4 commits intoMDAnalysis:developfrom May 7, 2021
Merged
Make align AnalysisBase classes use the Results class#3280IAlibay merged 4 commits intoMDAnalysis:developfrom
IAlibay merged 4 commits intoMDAnalysis:developfrom
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Codecov Report
@@ Coverage Diff @@
## develop #3280 +/- ##
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Coverage 93.03% 93.04%
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Files 172 172
Lines 22732 22752 +20
Branches 3194 3194
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+ Hits 21149 21169 +20
Misses 1533 1533
Partials 50 50
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orbeckst
approved these changes
May 7, 2021
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| self.filename = filename | ||
| self.universe = mda.Merge(self.mobile_atoms) | ||
| self.results.universe = mda.Merge(self.mobile_atoms) |
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FYI @joaomcteixeira @PicoCentauri : mdacli will need to be able to deal with whole Universes in the results. This can be as simple as reporting that this result cannot be meaningfully saved. (Although, you can serialize a Universe nowadays — just the question if you want to).
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Fixes #3278
Towards #3261
Changes made in this Pull Request:
align.AlignTraj.rmsd->align.AlignTraj.results.rmsdalign.AverageStructure.universe->align.AverageStructure.results.universealign.AverageStructure.positions->align.AverageStructure.results.positionsalign.AverageStructure.rmsd->align.AverageStructure.results.rmsdPR Checklist