Commented bfactor-related unused code.

esgemme.py

@@ -962,33 +962,33 @@ def doit(inAli,mutFile,retMet,bFile,fFile,n,N, jetfile, pdbfile, normWeightMode,
         df.to_csv(prot+"_jet.res", header=True, index=None, sep='\t', mode='w')
 
         print(df)
-    #If a real pdb file is given, calculate or get Bfactors for the residues. 
-    if(((normWeightMode=='bfactor') or (normWeightMode=='maxtracebfactor') or (normWeightMode=='maxbfactortrace'))):
-        isCalc = True
-        if (pdbfile == None):
-            print("ERROR: There is not any pdb file to calculate or get Bfactors!")
-            sys.exit(-1)
-        else:        
-            if (isCalc):
-                print("Computing Bfactors from the user-provided pdb file using ANM with all modes.")
-                #Original
-                # bfactors = calcBfactors(pdbfile, outfile=None, nmodes=None, \
-                #           attenuate="true", ranksorted="true", inverted=False)
-                bfactors = calcBfactors(pdbfile, outfile=None, nmodes=10, \
-                            attenuate="false", ranksorted="true", inverted=True)
-            else:
-                print("Getting Bfactors from the user-provided pdb file.")
-                bfactors = getBfactors(pdbfile, outfile=None,\
-                            attenuate="true", ranksorted="true", inverted=False)
-
-            bfactors = bfactors
-            df = pd.read_table(prot+"_jet.res")
-            print(df)
+    # #If a real pdb file is given, calculate or get Bfactors for the residues. 
+    # if(((normWeightMode=='bfactor') or (normWeightMode=='maxtracebfactor') or (normWeightMode=='maxbfactortrace'))):
+    #     isCalc = True
+    #     if (pdbfile == None):
+    #         print("ERROR: There is not any pdb file to calculate or get Bfactors!")
+    #         sys.exit(-1)
+    #     else:        
+    #         if (isCalc):
+    #             print("Computing Bfactors from the user-provided pdb file using ANM with all modes.")
+    #             #Original
+    #             # bfactors = calcBfactors(pdbfile, outfile=None, nmodes=None, \
+    #             #           attenuate="true", ranksorted="true", inverted=False)
+    #             bfactors = calcBfactors(pdbfile, outfile=None, nmodes=10, \
+    #                         attenuate="false", ranksorted="true", inverted=True)
+    #         else:
+    #             print("Getting Bfactors from the user-provided pdb file.")
+    #             bfactors = getBfactors(pdbfile, outfile=None,\
+    #                         attenuate="true", ranksorted="true", inverted=False)
+
+    #         bfactors = bfactors
+    #         df = pd.read_table(prot+"_jet.res")
+    #         print(df)
 
-            df['bfactor'] = bfactors.round(4)
-            df.to_csv(prot+"_jet.res", header=True, index=None, sep='\t', mode='w')
+    #         df['bfactor'] = bfactors.round(4)
+    #         df.to_csv(prot+"_jet.res", header=True, index=None, sep='\t', mode='w')
 
-            print(df)
+    #         print(df)
         
     launchPred(prot, inAli, mutFile, normWeightMode, alphabet)