diff --git a/meteor/scripts/common.py b/meteor/scripts/common.py index 3b60d6d..64f6a7f 100644 --- a/meteor/scripts/common.py +++ b/meteor/scripts/common.py @@ -31,7 +31,7 @@ INFER_COLUMN_NAME: str = "infer" PHASE_COLUMN_NAME: str = "PHI" DEFAULT_OUTPUT_MTZ: Path = Path("meteor_difference_map.mtz") -DEFAULT_OUTPUT_METADATA_FILE: Path = Path("meteor_metadata.csv") +DEFAULT_OUTPUT_METADATA_FILE: Path = Path("meteor_metadata.json") FLOAT_REGEX: re.Pattern = re.compile(r"^[-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?$") @@ -184,6 +184,8 @@ def _construct_map( ) mtz = rs.read_mtz(str(mtz_file)) + mtz.dropna(axis="index", how="any", inplace=True) + if PHASE_COLUMN_NAME in mtz.columns: log.warning( "phase column already in MTZ; overwriting with computed data", diff --git a/meteor/settings.py b/meteor/settings.py index 533b86c..2aec60d 100644 --- a/meteor/settings.py +++ b/meteor/settings.py @@ -19,11 +19,14 @@ "FP", # CCP4 & GLPh native r"FPH\d", # CCP4 derivative "F-obs", # phenix + "F-obs-filtered", # phenix ] OBSERVED_UNCERTAINTY_COLUMNS: list[str] = [ "SIGF", # generic "SIGFP", # CCP4 & GLPh native r"SIGFPH\d", # CCP4 + "SIGF-obs", # phenix + "SIGF-obs-filtered", # phenix ] COMPUTED_AMPLITUDE_COLUMNS: list[str] = ["FC"] COMPUTED_PHASE_COLUMNS: list[str] = ["PHIC"]