Update app.py

app.py

@@ -349,7 +349,7 @@ def preprocess_mol(pdb_code="", filepath=""):
     print("cleaned", tf_cleaned)
     mol.write(tf_cleaned.name)
     print(os.listdir())
-    return tf_cleaned.name, df
+    return tf_cleaned.name, df, tf_original
 
 
 def assign_sasa(mol):
@@ -378,9 +378,9 @@ def process_atomsel(atomsel):
     return atomsel
 
 
-def make_fixed_positions_dict(atomsel, residue_index_df):
+def make_fixed_positions_dict(original_file, atomsel, residue_index_df):
     # we use the uploaded file for the selection
-    mol = Molecule("original.pdb")
+    mol = Molecule(original_file)
     # use index for selection as resids will change
 
     # set sasa to 0 for all non protein atoms (all non protein atoms are deleted later)
@@ -447,7 +447,7 @@ def update(
 
     #pdb_path = get_pdb(pdb_code=inp, filepath=file)
 
-    pdb_path, mol_index = preprocess_mol(pdb_code=inp,filepath=file)
+    pdb_path, mol_index, path_unprocessed = preprocess_mol(pdb_code=inp,filepath=file)
 
     print("done processing mol")
     if pdb_path == None:
@@ -505,7 +505,7 @@ def update(
     if atomsel == "":
         fixed_positions_dict, selected_residues = None, []
     else:
-        fixed_positions_dict, selected_residues = make_fixed_positions_dict(
+        fixed_positions_dict, selected_residues = make_fixed_positions_dict(path_unprocessed,
             atomsel, mol_index
         )