Update app.py

app.py

@@ -947,32 +947,54 @@ def main():
             )
             
             # Get the selected comparison
-            selected_comparison = filtered_df.loc[selected_viz_idx]
+            selected_row = filtered_df.loc[selected_viz_idx]
             
             # Import visualization function
-            from visualization_multi import create_pairwise_visualization
+            from visualization import create_structure_visualization
             
-            # Create visualization
-            try:
-                viz_html = create_pairwise_visualization(
-                    ref_path=selected_comparison['Ref_Path'],
-                    query_path=selected_comparison['Query_Path'],
-                    ref_window=selected_comparison['Ref_Window'],
-                    query_window=selected_comparison['Query_Window'],
-                    rotation_matrix=selected_comparison['Rotation_Matrix'],
-                    ref_com=selected_comparison['Ref_COM'],
-                    query_com=selected_comparison['Query_COM'],
-                    rmsd=selected_comparison['RMSD'],
-                    ref_name=selected_comparison['Reference'],
-                    query_name=selected_comparison['Query']
-                )
+            # Display RMSD info
+            st.info(f"**RMSD: {selected_row['RMSD']:.3f} Å** ({selected_row['Num_Residues']} residues) | Reference: {selected_row['Reference']}{selected_row['Ref_Residues']} ({selected_row['Ref_Sequence']}) | Query: {selected_row['Query']}{selected_row['Query_Residues']} ({selected_row['Query_Sequence']})")
+            
+            # Create visualization - wider display
+            col1, col2, col3 = st.columns([0.5, 4, 0.5])
+            
+            with col2:
+                try:
+                    viz_html = create_structure_visualization(
+                        selected_row['Ref_Path'],
+                        selected_row['Query_Path'],
+                        selected_row['Ref_Window'],
+                        selected_row['Query_Window'],
+                        selected_row['Rotation_Matrix'],
+                        selected_row['Ref_COM'],
+                        selected_row['Query_COM'],
+                        selected_row['RMSD']
+                    )
+                    st.components.v1.html(viz_html, width=1400, height=750, scrolling=False)
+                except Exception as e:
+                    st.error(f"Error creating visualization: {str(e)}")
+                    import traceback
+                    st.code(traceback.format_exc())
+            
+
+            # Show transformation details
+            with st.expander("🔧 Transformation Details"):
+                col1, col2 = st.columns(2)
                 
-                st.components.v1.html(viz_html, width=1400, height=750, scrolling=False)
+                with col1:
+                    st.markdown("**Rotation Matrix (U):**")
+                    st.dataframe(
+                        pd.DataFrame(selected_row['Rotation_Matrix']).round(4),
+                        use_container_width=True
+                    )
                 
-            except Exception as e:
-                st.error(f"Error creating visualization: {str(e)}")
-                import traceback
-                st.code(traceback.format_exc())
+                with col2:
+                    st.markdown("**Translation Vectors:**")
+                    st.write(f"Reference COM: [{selected_row['Ref_COM'][0]:.3f}, {selected_row['Ref_COM'][1]:.3f}, {selected_row['Ref_COM'][2]:.3f}]")
+                    st.write(f"Query COM: [{selected_row['Query_COM'][0]:.3f}, {selected_row['Query_COM'][1]:.3f}, {selected_row['Query_COM'][2]:.3f}]")
+            
+            
+        
         else:
             st.warning("No comparisons below RMSD threshold to visualize")