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.
If a DataSet object contains unmerged reflections, a call to
DataSet.write_mtz()
currently has the side effect of callingDataSet.hkl_to_asu(inplace=True)
on the object:I consider this to be a bug because writing data to a file should not change the underlying object.