Adds unwrap keyword to shape_parameter#2296
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NinadBhat wants to merge 43 commits intoMDAnalysis:developfrom
NinadBhat:shape_parameter
Closed
Adds unwrap keyword to shape_parameter#2296NinadBhat wants to merge 43 commits intoMDAnalysis:developfrom NinadBhat:shape_parameter
NinadBhat wants to merge 43 commits intoMDAnalysis:developfrom
NinadBhat:shape_parameter
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Codecov Report
@@ Coverage Diff @@
## develop #2296 +/- ##
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+ Coverage 89.7% 89.7% +<.01%
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Files 173 173
Lines 21499 21505 +6
Branches 2801 2803 +2
==========================================
+ Hits 19286 19292 +6
Misses 1616 1616
Partials 597 597
Continue to review full report at Codecov.
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Member
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@NinadBhat only the linter complains https://travis-ci.com/MDAnalysis/mdanalysis/jobs/215053492 Once you fix this then all tests pass and that might help with getting it reviewed faster. P.S.: Run the linter locally when fixing these kind of minor issues: |
| assert_almost_equal(ag.center_of_geometry(unwrap=True, compound='residues'), ref_Unwrap_residues['COG'], self.prec) | ||
| assert_almost_equal(ag.center_of_mass(unwrap=True, compound='residues'), ref_Unwrap_residues['COM'], self.prec) | ||
| assert_almost_equal(ag.moment_of_inertia(unwrap=True, compound='residues'), ref_Unwrap_residues['MOI'], self.prec) | ||
| assert_almost_equal(ag.asphericity(unwrap=True, compound='residues'), ref_Unwrap_residues['Asph'], self.prec) |
richardjgowers
requested changes
Jul 24, 2019
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| com = group.center_of_mass(pbc=pbc, unwrap=unwrap, compound=compound) | ||
| if compound is not 'group': | ||
| com = (com * group.masses[:, None]).sum(axis=0) / group.masses.sum() |
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needs tests for compound != group
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Fixes #2292
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