Reduced the unnecessary calls to calculateSymmetryNumber when calculating radical thermo.

calculateSymmetryNumber for saturated structure was called too frequently
when calculating entropy of radical.

Author: connie

rmgpy/data/thermo.py

@@ -814,16 +814,13 @@ def estimateRadicalThermoViaHBI(self, molecule, stableThermoEstimator ):
         saturatedStruct.updateLonePairs()
         saturatedStruct.multiplicity = 1
 
-        # Get thermo estimate for saturated form of structure        
-        thermoData = stableThermoEstimator(saturatedStruct)        
+        # Get thermo estimate for saturated form of structure
+        thermoData = stableThermoEstimator(saturatedStruct)
         if thermoData is None:
             logging.info("Thermo data of saturated {0} of molecule {1} is None.".format(saturatedStruct, molecule))
             return None
         assert thermoData is not None, "Thermo data of saturated {0} of molecule {1} is None!".format(saturatedStruct, molecule)
 
-        # Undo symmetry number correction for saturated structure
-        # saturatedStruct.calculateSymmetryNumber()
-        # thermoData.S298.value_si += constants.R * math.log(saturatedStruct.symmetryNumber)
         # Correct entropy for symmetry number of radical structure
         molecule.calculateSymmetryNumber()
         thermoData.S298.value_si -= constants.R * math.log(molecule.symmetryNumber)