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Fix: align.py doctest error (PR #4521)
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* contributes to #3925
* fix analysis.align doctest errors:
  added :: in the end of two sentences, to remove two "not defined" errors
* Update AUTHORS
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talagayev committed Mar 29, 2024
1 parent ff222fe commit 3cbbab5
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1 change: 1 addition & 0 deletions package/AUTHORS
Expand Up @@ -238,6 +238,7 @@ Chronological list of authors
- Philipp Stärk
- Sampurna Mukherjee
- Leon Wehrhan
- Valerij Talagayev


External code
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4 changes: 2 additions & 2 deletions package/MDAnalysis/analysis/align.py
Expand Up @@ -80,14 +80,14 @@
Note that in this example translations have not been removed. In order
to look at the pure rotation one needs to superimpose the centres of
mass (or geometry) first:
mass (or geometry) first::
>>> rmsd(mobile.select_atoms('name CA').positions, ref.select_atoms('name CA').positions, center=True)
21.892591663632704
This has only done a translational superposition. If you want to also do a
rotational superposition use the superposition keyword. This will calculate a
minimized RMSD between the reference and mobile structure.
minimized RMSD between the reference and mobile structure::
>>> rmsd(mobile.select_atoms('name CA').positions, ref.select_atoms('name CA').positions,
... superposition=True)
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