Minimum mass for hydrogen guess in HydrogenBondAnalysis#2516
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richardjgowers merged 34 commits intoMDAnalysis:developfrom Feb 12, 2020
Merged
Minimum mass for hydrogen guess in HydrogenBondAnalysis#2516richardjgowers merged 34 commits intoMDAnalysis:developfrom
richardjgowers merged 34 commits intoMDAnalysis:developfrom
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couple silly questions
Codecov Report
@@ Coverage Diff @@
## develop #2516 +/- ##
===========================================
+ Coverage 90.25% 90.33% +0.08%
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Files 169 170 +1
Lines 23210 23146 -64
Branches 3008 2989 -19
===========================================
- Hits 20948 20909 -39
+ Misses 1655 1634 -21
+ Partials 607 603 -4
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IAlibay
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Feb 9, 2020
testsuite/MDAnalysisTests/analysis/test_hydrogenbonds_analysis.py
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richardjgowers
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Feb 12, 2020
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Fixes #2472
Changes made in this Pull Request:
min_massparameter (set to0.9by default) toguess_hydrogensinHydrogenBondAnalysisWhen the mass can't be guessed it is usually set to
0.0. This could lead to an erroneous identification of hydrogen atoms.PR Checklist