Update code/alphafold_featureVector.py

code/alphafold_featureVector.py

@@ -678,18 +678,21 @@ def alphafold(input_set, mode, impute):
                 alignments = (list(alignments))
                 #if get_alignments_3D(uniprotID, mod, pdb_path, pdbSequence, 'nan', 'nan', 'nan', mode, Path(path_to_output_files / '3D_alignment'),
                 #                     'gzip') != None:
-
+                
                 if alignments != None:
+                    st.write('I am here')
                     #alignments, coords, resnums_for_sasa = get_alignments_3D(uniprotID, mod, pdb_path, pdbSequence, 'nan',
                     #                                                        'nan', 'nan', mode, Path(path_to_output_files / '3D_alignment'),
                     #                                                       'gzip')
 
                     
                     alignments = alignments[0]
+                    st.write('existing_free_sasa', existing_free_sasa)
+                    st.write('existing_free_sasa', existing_free_sasa)
                     if ID not in existing_free_sasa:
-                        fullID = f'AF-{ID}-F{model_num}-{file_str }.pdb.gz'
-                        run_freesasa(Path(alphafold_path / fullID),
-                                     Path(path_to_output_files / f'freesasa_files/{fullID}.txt'), include_hetatms=True,
+                        fullID = f'AF-{uniprotID}-F{mod}-model_v4.pdb.gz'
+                        run_freesasa(fullID),
+                                     Path(path_to_output_files / f'freesasa_files/AF-{uniprotID}-F{mod}.txt'), include_hetatms=True,
                                      outdir=None, force_rerun=False)
                     st.write('Calulated')
                     #calculate_freesasa(uniprotID, mod, existing_free_sasa, alphafold_path, path_to_output_files)