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fixed 2-hydroxyl selection
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- fixes #2218
- RNA 2-hydroxyl selection now agrees with our docs:
  H2'' (wrong) --> H2' (correct)
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orbeckst committed Apr 2, 2019
1 parent 9428866 commit a1ae030
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions package/MDAnalysis/analysis/nuclinfo.py
Original file line number Diff line number Diff line change
Expand Up @@ -704,10 +704,10 @@ def hydroxyl(universe, seg, i):
.. versionadded:: 0.7.6
"""
h = universe.select_atoms(" atom {0!s} {1!s} C1\' ".format(seg, i),
" atom {0!s} {1!s} C2\' ".format(seg, i),
" atom {0!s} {1!s} O2\' ".format(seg, i),
" atom {0!s} {1!s} H2\'\' ".format(seg, i))
h = universe.select_atoms("atom {0!s} {1!s} C1'".format(seg, i),
"atom {0!s} {1!s} C2'".format(seg, i),
"atom {0!s} {1!s} O2'".format(seg, i),
"atom {0!s} {1!s} H2'".format(seg, i))
try:
hydr = h.dihedral.value() % 360
except ValueError:
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