added exception families

Author: donerancl

rmgpy/data/kinetics/family.py

@@ -1992,7 +1992,7 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
                 specified reactants and products within this family.
             Degenerate reactions are returned as separate reactions.
         """
-
+        check_spin = True
         rxn_list = []
 
         # Wrap each reactant in a list if not already done (this is done to
@@ -2048,7 +2048,9 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
                             pass
                         else:
                             if product_structures is not None:
-                                rxn = self._create_reaction(reactant_structures, product_structures, forward)
+                                if self.label in allowed_spin_violation_families:
+                                    check_spin = False
+                                rxn = self._create_reaction(reactant_structures, product_structures, forward, check_spin = check_spin)
                                 if rxn:
                                     rxn_list.append(rxn)
         # Bimolecular reactants: A + B --> products
@@ -2091,7 +2093,9 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
                                     pass
                                 else:
                                     if product_structures is not None:
-                                        rxn = self._create_reaction(reactant_structures, product_structures, forward)
+                                        if self.label in allowed_spin_violation_families:
+                                            check_spin = False
+                                        rxn = self._create_reaction(reactant_structures, product_structures, forward, check_spin = check_spin)
                                         if rxn:
                                             rxn_list.append(rxn)
 
@@ -2115,8 +2119,9 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
                                         pass
                                     else:
                                         if product_structures is not None:
-                                            rxn = self._create_reaction(reactant_structures, product_structures,
-                                                                        forward)
+                                            if self.label in allowed_spin_violation_families:
+                                               check_spin = False
+                                            rxn = self._create_reaction(reactant_structures, product_structures, forward, check_spin = check_spin)
                                             if rxn:
                                                 rxn_list.append(rxn)
 
@@ -2169,7 +2174,9 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
                             pass
                         else:
                             if product_structures is not None:
-                                rxn = self._create_reaction(reactant_structures, product_structures, forward)
+                                if self.label in allowed_spin_violation_families:
+                                    check_spin = False
+                                rxn = self._create_reaction(reactant_structures, product_structures, forward, check_spin = check_spin)
                                 if rxn:
                                     rxn_list.append(rxn)
             else:
@@ -2234,7 +2241,9 @@ def _generate_reactions(self, reactants, products=None, forward=True, prod_reson
                             pass
                         else:
                             if product_structures is not None:
-                                rxn = self._create_reaction(reactant_structures, product_structures, forward)
+                                if self.label in allowed_spin_violation_families:
+                                    check_spin = False
+                                rxn = self._create_reaction(reactant_structures, product_structures, forward, check_spin = check_spin)
                                 if rxn:
                                     rxn_list.append(rxn)
 
@@ -4926,3 +4935,5 @@ def get_site_solute_data(rxn):
         return site_data
     else:
         return None
+
+allowed_spin_violation_families =['1,2-Birad_to_alkene','1,4_Cyclic_birad_scission','1,4_Linear_birad_scission']