diff --git a/cool_tools/table1.py b/cool_tools/table1.py index 913c200..df73eff 100644 --- a/cool_tools/table1.py +++ b/cool_tools/table1.py @@ -22,11 +22,11 @@ import re HEADER = "Reflections measured after indexing" ROW_ORDER = [ + "Number of crystals", "Wavelength", "Resolution range", "Space group", "Unit cell", - "Number of crystals", "Total reflections", "Unique reflections", "Multiplicity", @@ -137,9 +137,9 @@ def gather_stats(proc_dir, stream_file=None): "Resolution range": f"{low_res:.2f} - {high_res:.2f} ({shell_low:.2f} - {shell_high:.2f})", "Space group": spacegroup or "N/A", "Unit cell": " ".join(f"{v:.2f}" for v in cell) if cell else "N/A", - "Number of crystals": f"{n_crystals:,}" if n_crystals is not None else "N/A", - "Total reflections": f"{total_measurements:,}" if total_measurements is not None else "N/A", - "Unique reflections": f"{total_unique:,} ({shell_unique:,})" if total_unique is not None else "N/A", + "Number of crystals": n_crystals if n_crystals is not None else "N/A", + "Total reflections": total_measurements if total_measurements is not None else "N/A", + "Unique reflections": f"{total_unique} ({shell_unique})" if total_unique is not None else "N/A", "Multiplicity": f"{overall_mult:.2f} ({shell_mult:.2f})" if overall_mult is not None else "N/A", "Completeness (%)": f"{overall_comp:.2f} ({shell_comp:.2f})" if overall_comp is not None else "N/A", "Mean I/sigma(I)": f"{overall_snr:.2f} ({shell_snr:.2f})" if overall_snr is not None else "N/A", @@ -187,7 +187,7 @@ def main(): for row in ROW_ORDER: rows.append([row] + [columns[label][row] for label in columns]) - print("\n".join(", ".join(row) for row in rows)) + print("\n".join(", ".join(str(v) for v in row) for row in rows)) if args.output: with open(args.output, "w", newline="") as f: