Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

resolved Issue #4026 updated request of #4029 #4049

Merged
merged 2 commits into from
Mar 1, 2023
Merged

resolved Issue #4026 updated request of #4029 #4049

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
b3c2dde
resolved Issue #4026 and added MoSchaeffler to contributers
Mar 1, 2023
f26aa8d
remove docs fix from Update package/CHANGELOG
MoSchaeffler Mar 1, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion package/AUTHORS
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -207,7 +207,7 @@ Chronological list of authors
- Pratham Chauhan
- Meet Brijwani
- Vishal Parmar

- Moritz Schaeffler

External code
-------------
Expand Down
2 changes: 1 addition & 1 deletion package/CHANGELOG
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ The rules for this file:
------------------------------------------------------------------------------

??/??/?? IAlibay, pgbarletta, mglagolev, hmacdope, manuel.nuno.melo, chrispfae,
ooprathamm, MeetB7, BFedder, v-parmar
ooprathamm, MeetB7, BFedder, v-parmar, MoSchaeffler
* 2.5.0

Fixes
Expand Down
4 changes: 2 additions & 2 deletions package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -163,8 +163,8 @@
water_hydrogens_sel = "resname TIP3 and name H1 H2"
water_acceptors_sel = "resname TIP3 and name OH2"

hbonds.hydrogens_sel = f"({protein_hydrogens_sel}) or ({water_hydrogens_sel}"
hbonds.acceptors_sel = f"({protein_acceptors_sel}) or ({water_acceptors_sel}"
hbonds.hydrogens_sel = f"({protein_hydrogens_sel}) or ({water_hydrogens_sel})"
hbonds.acceptors_sel = f"({protein_acceptors_sel}) or ({water_acceptors_sel})"

hbonds.run()

Expand Down