Commit 007ab6f3 authored by Vaclav Hanzl's avatar Vaclav Hanzl
Browse files

Fix notebook: Also save the protein to zip when relaxation is off

Previously protein got computed and shown in both cases but only
saved to the downloaded zip when relaxation was done.
parent c84fd443
......@@ -579,14 +579,13 @@
" relaxed_pdb, _, _ = amber_relaxer.process(\n",
" prot=unrelaxed_proteins[best_model_name]\n",
" )\n",
"\n",
" # Write out the prediction\n",
" pred_output_path = os.path.join(output_dir, 'selected_prediction.pdb')\n",
" with open(pred_output_path, 'w') as f:\n",
" f.write(relaxed_pdb)\n",
"\n",
" best_pdb = relaxed_pdb\n",
"\n",
" # Write out the prediction\n",
" pred_output_path = os.path.join(output_dir, 'selected_prediction.pdb')\n",
" with open(pred_output_path, 'w') as f:\n",
" f.write(best_pdb)\n",
"\n",
" pbar.update(n=1) # Finished AMBER relax.\n",
"\n",
"# Construct multiclass b-factors to indicate confidence bands\n",
......
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