Fix mismatch in groupselections for RMSD between target and reference#3195
Fix mismatch in groupselections for RMSD between target and reference#31951ut wants to merge 3 commits intoMDAnalysis:developfrom
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package/MDAnalysis/analysis/rms.py
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| 'reference': self.reference.universe.select_atoms(*s['reference']), | ||
| 'mobile': self.atomgroup.universe.select_atoms(*s['mobile']), | ||
| 'reference': self.reference.select_atoms(*s['reference']), | ||
| 'mobile': self.atomgroup.select_atoms(*s['mobile']), |
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I reviewed the codebase and thought It's not essential and wrong to call .universe, so I just removed the character .universe.
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Going by the docstring, this seems to have been an intentional design decision in order to provide an atom selection that goes beyond the passed atomgroups.
I'll let someone with more familiarity with that feature speak up though.
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Yes -- this is handy, for example, if you want to align on C-alphas and then calculate the RMSD of backbone atoms.
Codecov Report
@@ Coverage Diff @@
## develop #3195 +/- ##
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- Coverage 92.73% 92.72% -0.01%
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Files 168 168
Lines 22683 22687 +4
Branches 3213 3216 +3
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+ Hits 21035 21037 +2
- Misses 1600 1602 +2
Partials 48 48
Continue to review full report at Codecov.
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Close this pull request as I had already opened PR #3188. |
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Fixes #2797
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