rmgpy.data.thermo.getAllThermoData once again returns a list of tuples.

This is currently required by the website.
Hopefully this fixes the website without breaking anything else.

Only getThermoDataFromLibraries and getThermoDataFromDepository return tuples.
(What does getThermoDataFromDepository do? should it exist?)

Author: rwest

rmgpy/data/thermo.py

@@ -604,7 +604,10 @@ def getThermoData(self, species):
         """
         # Check the libraries in order first; return the first successful match
         thermoData = self.getThermoDataFromLibraries(species)
-        if thermoData is None:
+        if thermoData is not None:
+            assert len(thermoData)==3, "thermoData should be a tuple at this point, eg. (thermoData, library, entry)"
+            thermoData = thermoData[0]
+        else:
             # Thermo not found in any loaded libraries, so estimate
             thermoData = self.getThermoDataFromGroups(species)
 
@@ -631,7 +634,8 @@ def getThermoDataFromLibraries(self, species):
         for label in self.libraryOrder:
             thermoData = self.getThermoDataFromLibrary(species, self.libraries[label])
             if thermoData is not None:
-                thermoData.comment = label
+                assert len(thermoData) == 3, "thermoData should be a tuple at this point"
+                thermoData[0].comment += label
                 return thermoData
         return None
 
@@ -657,7 +661,8 @@ def getAllThermoData(self, species):
         first, then the libraries (in order), and then the group additivity
         estimate. This method is useful for a generic search job.
         
-        Returns: a list of ThermoData
+        Returns: a list of tuples (ThermoData, source, entry) 
+        (Source is a library or depository, or None)
         """
         thermoDataList = []
         # Data from depository comes first
@@ -666,10 +671,13 @@ def getAllThermoData(self, species):
         for label in self.libraryOrder:
             data = self.getThermoDataFromLibrary(species, self.libraries[label])
             if data: 
-                data.comment = label
+                assert len(data) == 3, "thermoData should be a tuple at this point"
+                data[0].comment += label
                 thermoDataList.append(data)
         # Last entry is always the estimate from group additivity
-        thermoDataList.append(self.getThermoDataFromGroups(species))
+        # Make it a tuple
+        data = (self.getThermoDataFromGroups(species), None, None)
+        thermoDataList.append(data)
 
         # Return all of the resulting thermo parameters
         return thermoDataList
@@ -704,14 +712,14 @@ def getThermoDataFromLibrary(self, species, library):
         ``None`` is returned. If no corresponding library is found, a
         :class:`DatabaseError` is raised.
         
-        Returns: ThermoData
+        Returns a tuple: (ThermoData, library, entry)  or None.
         """
         for label, entry in library.entries.iteritems():
             for molecule in species.molecule:
                 if molecule.isIsomorphic(entry.item) and entry.data is not None:
                     thermoData = deepcopy(entry.data)
                     self.findCp0andCpInf(species, thermoData)
-                    return thermoData
+                    return (thermoData, library, entry)
         return None
 
     def getThermoDataFromGroups(self, species):
@@ -721,6 +729,9 @@ def getThermoDataFromGroups(self, species):
         additivity values. If no group additivity values are loaded, a
         :class:`DatabaseError` is raised.
         
+        The resonance isomer (molecule) with the lowest H298 is used, and as a side-effect
+        the resonance isomers (items in `species.molecule` list) are sorted in ascending order.
+        
         Returns: ThermoData
         """       
         thermo = []

rmgpy/rmg/model.py

@@ -78,15 +78,17 @@ def __reduce__(self):
 
     def generateThermoData(self, database, thermoClass=NASA, quantumMechanics=None):
         """
-        Generates thermo data, using either QM or Database.
+        Generates thermo data, first checking Libraries, then using either QM or Database.
         
-        If quantumMechanics is not None, it is aksed to calculate the thermo.
+        If quantumMechanics is not None, it is asked to calculate the thermo.
         Failing that, the database is used.
         
-        The database enerates the thermo data for each structure (resonance isomer),
+        The database generates the thermo data for each structure (resonance isomer),
         picks that with lowest H298 value.
         
-        It then calls :meth:`processThermoData`.
+        It then calls :meth:`processThermoData`, to convert (via Wilhoit) to NASA
+        and set the E0.
+        
         Result stored in `self.thermo` and returned.
         """
         thermo0 = None
@@ -95,6 +97,8 @@ def generateThermoData(self, database, thermoClass=NASA, quantumMechanics=None):
 
         if thermo0 is not None:
             logging.info("Found thermo for {0} in thermo library".format(self.label))
+            assert len(thermo0) == 3, "thermo0 should be a tuple at this point: (thermoData, library, entry)"
+            thermo0 = thermo0[0]
 
         elif quantumMechanics:
             molecule = self.molecule[0]