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Fix resolution field in mmcif_parsing
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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).
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ljarosch committed Mar 21, 2024
1 parent ef0c9fa commit 732d283
Showing 1 changed file with 1 addition and 0 deletions.
1 change: 1 addition & 0 deletions openfold/data/mmcif_parsing.py
Expand Up @@ -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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