Skip to content

Added test for issue 98 #115

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

Merged
charnley merged 5 commits into from
Nov 24, 2024
Merged

Added test for issue 98 #115

Show file tree
Hide file tree
Changes from 1 commit
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
4a02183
Added carbon-only feature
charnley Mar 27, 2023
a9edb5b
Merge branch 'master' into charnley/issue-98
charnley Nov 24, 2024
15c0c6b
Added issue98 test data
charnley Nov 24, 2024
911c2dc
Align main function
charnley Nov 24, 2024
cbd7ec9
Added with reorder example
charnley Nov 24, 2024
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
Prev Previous commit
Added with reorder example
  • Loading branch information
@charnley
charnley committed Nov 24, 2024
commit cbd7ec9be867278978c211f6da704aa883d3a064
2 changes: 1 addition & 1 deletion tests/test_pdb.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ def test_pdb_only_carbon_possible() -> None:
cmd = f"{filename_a} {filename_b}"
_ = rmsdlib.main(cmd.split())

cmd = f"--reorder --only-alpha-carbons {filename_a} {filename_b}"
cmd = f"--reorder --reorder-method qml --only-alpha-carbons {filename_a} {filename_b}"
out = rmsdlib.main(cmd.split())

print(out)
Expand Down
13 changes: 13 additions & 0 deletions tests/test_reorder_qml.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -104,3 +104,16 @@ def test_reorder_qml_distmat() -> None:

# Assert this is the same molecule
pytest.approx(0.0) == _rmsd


def test_pdb_only_carbon_possible() -> None:

filename_a = RESOURCE_PATH / "issue98" / "test1.pdb"
filename_b = RESOURCE_PATH / "issue98" / "test2.pdb"

cmd = f"--reorder --reorder-method qml --only-alpha-carbons {filename_a} {filename_b}"
out = rmsdlib.main(cmd.split())

print(out)
rmsd = float(out)
assert isinstance(rmsd, float)