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.

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

DataSet.write_mtz() with unmerged DataSet moves reflections to ASU #110

Closed
JBGreisman opened this issue Nov 8, 2021 · 0 comments · Fixed by #111
Closed

DataSet.write_mtz() with unmerged DataSet moves reflections to ASU #110

JBGreisman opened this issue Nov 8, 2021 · 0 comments · Fixed by #111
Assignees
Labels
bug Something isn't working

Comments

@JBGreisman
Copy link
Member

If a DataSet object contains unmerged reflections, a call to DataSet.write_mtz() currently has the side effect of calling DataSet.hkl_to_asu(inplace=True) on the object:

In [1]: ds = rs.read_mtz("data_unmerged.mtz")

In [2]: ds["BATCH"].head()
Out[2]: 
H    K    L 
19   -11  2    1424
3    18   -1    328
-17  21   17    576
21   26   -7     70
-9   17   11    798
Name: BATCH, dtype: Batch

In [3]: ds.write_mtz("/dev/null")

In [4]: ds["BATCH"].head()
Out[4]: 
H   K   L 
19  11  2    1424
18  3   1     328
21  17  17    576
26  21  7      70
17  9   11    798
Name: BATCH, dtype: Batch

I consider this to be a bug because writing data to a file should not change the underlying object.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
None yet
1 participant