@@ -77,23 +77,23 @@ def get_residue_axes(
7777 heavy atom + bonded hydrogens.
7878 * Set translational axes equal to rotational axes (as per the original
7979 code convention).
80+
8081 - If bonded to only one other residue:
8182 * Translational axes are principal axes of data_container.
8283 * Find edge heavy atom (i.e. heavy atoms bonded to neighbour residue).
8384 Find all heavy atoms bonded to edge heavy atom and compute their average
8485 position. Find all other heavy atoms in residue and compute their average
8586 position.The three points are now used to obtain determine residue
86- rotational axes. (see get_residue_custom_axes)
87- Compute a custom MOI, using heavy atom positions and
88- heavy atom + hydrogen masses.
87+ rotational axes. (see get_residue_custom_axes) Compute a custom MOI,
88+ using heavy atom positions and heavy atom + hydrogen masses.
89+
8990 - If bonded to at least two other residues:
9091 * Translational axes are principal axes of data_container.
9192 * Find edge heavy atoms (i.e. heavy atoms bonded to neighbour residues)
9293 and find the shortest chain between them: the backbone. Edge
9394 atoms + backbone COM are used to determine residue rotational axes.
94- (see get_residue_custom_axes).
95- Compute a custom MOI, using heavy atom positions and
96- heavy atom + hydrogen masses.
95+ (see get_residue_custom_axes). Compute a custom MOI, using heavy
96+ atom positions and heavy atom + hydrogen masses.
9797
9898 Args:
9999 data_container (MDAnalysis.Universe or AtomGroup):
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