Skip to content

Commit 51b3e30

Browse files
committed
tidied up docstrings
1 parent 6669332 commit 51b3e30

1 file changed

Lines changed: 1 addition & 19 deletions

File tree

‎CodeEntropy/levels/axes.py‎

Lines changed: 1 addition & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -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

Comments
 (0)