Commit 732d283a authored by ljarosch's avatar ljarosch
Browse files

Fix resolution field in mmcif_parsing

Without the break statement this function will fall back to setting the resolution to _reflns.d_resolution_high for most structures, which reflects the resolution limit in the raw data and not the final structure (see https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.d_resolution_high.html and https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html).
parent ef0c9fac
......@@ -347,6 +347,7 @@ def _get_header(parsed_info: MmCIFDict) -> PdbHeader:
try:
raw_resolution = parsed_info[res_key][0]
header["resolution"] = float(raw_resolution)
break
except ValueError:
logging.debug(
"Invalid resolution format: %s", parsed_info[res_key]
......
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