@@ -80,18 +80,19 @@ def get_residue_axes(
8080 - If bonded to only one other residue:
8181 * Translational axes are principal axes of data_container.
8282 * Find edge heavy atom (i.e. heavy atoms bonded to neighbour residue).
83- Find all heavy atoms bonded to edge heavy atom and compute their average
84- position.
85- Find all other heavy atoms in residue and compute their average position.
86- The three points are now used to obtain determine residue rotational axes.
87- (see get_residue_custom_axes)
83+ Find all heavy atoms bonded to edge heavy atom and compute their average
84+ position. Find all other heavy atoms in residue and compute their average
85+ 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.
8889 - If bonded to at least two other residues:
8990 * Translational axes are principal axes of data_container.
9091 * Find edge heavy atoms (i.e. heavy atoms bonded to neighbour residues)
91- and find the shortest chain between them: the backbone. Edge
92- atoms + backbone COM are used to determine residue rotational axes.
93- (see get_residue_custom_axes).
94- Compute a custom MOI, using heavy atom positions and
92+ and find the shortest chain between them: the backbone. Edge
93+ 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
9596 heavy atom + hydrogen masses.
9697
9798 Args:
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