@@ -73,29 +73,17 @@ def get_residue_axes(
7373 (previous/next in sequence) using MDAnalysis bonded selections.
7474 - If there are *no* bonds to other residues:
7575 * Use a custom principal axes, from a moment-of-inertia (MOI) tensor
76- that uses positions of heavy atoms only, but includes masses of
7776 that uses positions of heavy atoms only, but includes masses of
7877 heavy atom + bonded hydrogens.
7978 * Set translational axes equal to rotational axes (as per the original
8079 code convention).
8180
82- - If bonded to only one other residue:
83-
8481 - If bonded to only one other residue:
8582 * Translational axes are principal axes of data_container.
8683 * Find edge heavy atom (i.e. heavy atoms bonded to neighbour residue).
8784 Compute rotation centre and axes as in get_terminal_axes.
88- custom MOI, using heavy atom positions and heavy atom + hydrogen masses.
89-
90- - If bonded to at least two other residues:
91- * Translational axes are principal axes of data_container.
92- * Find edge heavy atoms (i.e. heavy atoms bonded to neighbour residues).
93- Compute rotation centre and axes as in get_non_terminal_axes.
94- Compute a custom MOI, using heavy atom positions and
85+ Compute custom MOI, using heavy atom positions and
9586 heavy atom + hydrogen masses.
96- * Find edge heavy atom (i.e. heavy atoms bonded to neighbour residue).
97- Compute rotation centre and axes as in get_terminal_axes.
98- custom MOI, using heavy atom positions and heavy atom + hydrogen masses.
9987
10088 - If bonded to at least two other residues:
10189 * Translational axes are principal axes of data_container.
@@ -257,18 +245,12 @@ def get_UA_axes(self, data_container, index: int, res_position):
257245 only, but includes masses of heavy atom + bonded hydrogens.
258246 - If bonded to only one other residue, see get_terminal_axes.
259247 - If bonded to at least two other residues, see get_non_terminal_axes.
260- - If there are *no* bonds to other residues, use a custom principal axes
261- from a moment-of-inertia (MOI) tensor that uses positions of heavy atoms
262- only, but includes masses of heavy atom + bonded hydrogens.
263- - If bonded to only one other residue, see get_terminal_axes.
264- - If bonded to at least two other residues, see get_non_terminal_axes.
265248
266249 - Rotational axes:
267250 Identify heavy atoms in the residue/molecule of interest and choose
268251 the `index`-th heavy atom (where index corresponds to the bead index).
269252 Use bonded topology around that heavy atom to determine UA rotational
270253 axes (see :meth:`get_bonded_axes`). Compute a custom MOI tensor.
271- axes (see :meth:`get_bonded_axes`). Compute a custom MOI tensor.
272254
273255 Args:
274256 data_container (MDAnalysis.Universe or AtomGroup):
0 commit comments