Removes element guessing from ParmedParser (Issue #2933)#2959
Removes element guessing from ParmedParser (Issue #2933)#2959lilyminium merged 4 commits intoMDAnalysis:developfrom
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| expected_n_atoms = 252 | ||
| expected_n_residues = 14 | ||
| elems_ranges = ((0, 8), (30, 38)) |
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So strangely enough Parmed here actually guesses elements from masses (hence why PRM directly loaded in MDA has no elements, but this yields an element list). But since it's outside our hands... I guess it's fine?
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I agree, IMO the goal should be to faithfully represent the ParmEd object, however it chooses to interpret the original file.
Codecov Report
@@ Coverage Diff @@
## develop #2959 +/- ##
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- Coverage 93.05% 93.05% -0.01%
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Files 186 186
Lines 24613 24609 -4
Branches 3187 3187
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- Hits 22904 22900 -4
Misses 1661 1661
Partials 48 48
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lilyminium
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lilyminium
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LGTM! Thanks for doing this and cleaning up the code 😅
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| expected_n_atoms = 252 | ||
| expected_n_residues = 14 | ||
| elems_ranges = ((0, 8), (30, 38)) |
There was a problem hiding this comment.
I agree, IMO the goal should be to faithfully represent the ParmEd object, however it chooses to interpret the original file.
…DAnalysis#2959) * assigns empty string for missing elements * PEP8 fixes
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Fixes #2933
Changes made in this Pull Request:
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