WIP: adding to correct_binding_energy

rmgpy/data/thermo.py

@@ -1228,8 +1228,7 @@ def get_thermo_data(self, species, metal=None, training_set=None):
             return thermo0
 
         if species.contains_surface_site():
-
-
+            #
             thermo0 = self.get_thermo_data_for_surface_species(species)
             thermo0 = self.correct_binding_energy(thermo0, species, metal)
             return thermo0
@@ -1437,26 +1436,43 @@ def correct_binding_energy(self, thermo, species, metal):
         metal_db = MetalDatabase()
         metal_db.load(os.path.join(settings['database.directory'], 'surface'))
 
-        metal_db.
-
         reference_metal, metal_to_scale_to = metal
 
         if metal_to_scale_to is None:
             # assume we want to scale to the binding energies provided in the input file
-            metal_to_scale_to = self.binding_energies
+            metal_to_scale_to_binding_energies = self.binding_energies
+
         elif type(metal_to_scale_to) is str:
             facet = re.search('\d+', metal_to_scale_to)
+            if facet is not None:
+                try:
+                    metal_to_scale_to_binding_energies = metal_db.get_binding_energies(metal_to_scale_to)
+                except:
+                    # no exact match was found, so continue on as if no facet was given
+                    facet = None
+
             if facet is None:
-                # no facet was specified, so assume
+                # no facet was specified, so assume 111? don't want to hard code this in...
+                # need to search through database to find entry that matches string metal, and what to do if there are multiple facets?
+                metal_entry_matches = metal_db.get_all_entries_on_metal(metal_to_scale_to)
+
+                if len(metal_entry_matches) is 1:
+                    metal_to_scale_to_binding_energies = metal_db.get_binding_energies(metal_entry_matches[0])
+                else:  # multiple matches. what to do? or no matches?
+
 
             binding_energies = metal_db.get_binding_energies(metal_to_scale_to)  # todo: does this not work anymore?!?!?!
+
             for element, energy in binding_energies.items():
                 binding_energies[element] = rmgpy.quantity.Energy(binding_energies[element])
         if reference_metal is None:
             # assume the thermo is already corrected to the binding energies provided in the input file
             reference_metal = self.binding_energies
 
 
+        for element, deltaEnergy in self.delta_atomic_adsorption_energy.items():  # don't want to store this globally... will this mess other things up?
+            deltaEnergy.value_si = metal_to_scale_to[element].value_si - reference_metal[element].value_si
+
         molecule = species.molecule[0]
         # only want/need to do one resonance structure
         surface_sites = []