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Make sure the user provides a resolution value if the input map is in MRC/CCP4 or MAP formats #180

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merged 2 commits into from
Apr 21, 2022
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Make sure the user provides a resolution value if the input map is in MRC/CCP4 or MAP formats #180

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3744b2b
Added a check to make sure resolution is provided by user if map file…
ashrayar Apr 20, 2022
5b37503
Update error message
blake-riley Apr 21, 2022
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2 changes: 2 additions & 0 deletions src/qfit/volume.py
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Original file line number Diff line number Diff line change
Expand Up @@ -137,6 +137,8 @@ def fromfile(cls, fname, fmt=None, resolution=None, label="FWT,PHWT"):
if fmt is None:
fmt = os.path.splitext(fname)[1]
if fmt in ('.ccp4', '.mrc', '.map'):
if resolution is None:
raise ValueError(f"{fname} is a CCP4/MRC/MAP file. Please provide a resolution (use the '-r'/'--resolution' flag).")
parser = parse_volume(fname, fmt=fmt)
a, b, c = parser.abc
alpha, beta, gamma = parser.angles
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