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transpose mtz description, add resolution info (#290)
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* transpose mtz description, add resolution info

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* update output description

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Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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kmdalton and pre-commit-ci[bot] authored Feb 18, 2025
1 parent 96ece6f commit ee4a7b1
Showing 1 changed file with 7 additions and 3 deletions.
10 changes: 7 additions & 3 deletions reciprocalspaceship/commandline/mtzdump.py
Original file line number Diff line number Diff line change
Expand Up @@ -74,9 +74,13 @@ def summarize(mtz, precision):
f"{mtz.cell.alpha:.3f} {mtz.cell.beta:.3f} {mtz.cell.gamma:.3f}"
)
)
print(f"\nmtz.head():\n\n{mtz.head()}")
print(f"\nmtz.describe():\n\n{mtz.describe()}")
print(f"\nmtz.dtypes:\n\n{mtz.dtypes}")
if mtz.cell is not None:
dHKL = mtz.compute_dHKL().dHKL
print(f"Resolution range: {dHKL.max():.3f} - {dHKL.min():.3f} Å")
with pd.option_context("display.max_rows", None):
print(f"\nmtz.head():\n\n{mtz.head()}")
print(f"\nmtz.describe().T:\n\n{mtz.describe().T}")
print(f"\nmtz.dtypes:\n\n{mtz.dtypes}")
return


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