changed order of files and output format - only ints - no strings
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@@ -22,11 +22,11 @@ import re
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HEADER = "Reflections measured after indexing"
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ROW_ORDER = [
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"Number of crystals",
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"Wavelength",
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"Resolution range",
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"Space group",
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"Unit cell",
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"Number of crystals",
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"Total reflections",
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"Unique reflections",
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"Multiplicity",
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@@ -137,9 +137,9 @@ def gather_stats(proc_dir, stream_file=None):
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"Resolution range": f"{low_res:.2f} - {high_res:.2f} ({shell_low:.2f} - {shell_high:.2f})",
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"Space group": spacegroup or "N/A",
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"Unit cell": " ".join(f"{v:.2f}" for v in cell) if cell else "N/A",
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"Number of crystals": f"{n_crystals:,}" if n_crystals is not None else "N/A",
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"Total reflections": f"{total_measurements:,}" if total_measurements is not None else "N/A",
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"Unique reflections": f"{total_unique:,} ({shell_unique:,})" if total_unique is not None else "N/A",
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"Number of crystals": n_crystals if n_crystals is not None else "N/A",
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"Total reflections": total_measurements if total_measurements is not None else "N/A",
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"Unique reflections": f"{total_unique} ({shell_unique})" if total_unique is not None else "N/A",
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"Multiplicity": f"{overall_mult:.2f} ({shell_mult:.2f})" if overall_mult is not None else "N/A",
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"Completeness (%)": f"{overall_comp:.2f} ({shell_comp:.2f})" if overall_comp is not None else "N/A",
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"Mean I/sigma(I)": f"{overall_snr:.2f} ({shell_snr:.2f})" if overall_snr is not None else "N/A",
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@@ -187,7 +187,7 @@ def main():
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for row in ROW_ORDER:
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rows.append([row] + [columns[label][row] for label in columns])
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print("\n".join(", ".join(row) for row in rows))
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print("\n".join(", ".join(str(v) for v in row) for row in rows))
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if args.output:
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with open(args.output, "w", newline="") as f:
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