Adds unwrap keyword to principal_axes #2295
Adds unwrap keyword to principal_axes #2295NinadBhat wants to merge 15 commits intoMDAnalysis:developfrom NinadBhat:principal_axes_unwrap
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| .. versionchanged:: 0.8 Added *pbc* keyword | ||
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| """ | ||
| atomgroup = group.atoms |
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@richardjgowers @jbarnoud Is there a reason for using atomgroup = group.atoms
in place of directly using group.moment_of_inertia?
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Here it should be fine since MOI is doing the conversion. In general these methods are attached to all groups, so ResidueGroup too, but they want to operate on atoms. So for a RG, atomgroup = group.atoms is converting to an AtomGroup within the method.
Codecov Report
@@ Coverage Diff @@
## develop #2295 +/- ##
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- Coverage 89.66% 89.65% -0.01%
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Files 172 172
Lines 21421 21421
Branches 2792 2792
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- Hits 19208 19206 -2
- Misses 1616 1617 +1
- Partials 597 598 +1
Continue to review full report at Codecov.
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@NinadBhat @richardjgowers what is missing to merge this PR? |
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@orbeckst I was waiting for #2299 to be merged. Once that is merged I will merge develop into this PR and resolve the conflicts. |
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Ok, thanks. Good idea to focus on the things are blocking others. |
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