Closed JBGreisman closed 2 years ago
This issue ends up affecting the round-tripping of MTZ files to/from gemmi
if they contain NaNs in integer fields. This is very common for phenix output, which often contain NaN
entries in the R-free-flags for reflections that were filled (not observed).
Minimal example:
Traceback:
This error is related to the overloading of the pandas
to_numpy()
method, and can be fixed by changing the defaultna_value
tonp.nan
. This is a safe assumption to be making here, because allMTZIntegerArray
-backed datatypes have to be compatible with float32 dtypes by construction.I have a local fix implemented, and will make a PR shortly -- just posting this issue to log the error.