Remove charge transfer types from average_kinetics (to be reverted)

SurfaceChargeTransfer and ArrheniusChargeTransfer are not yet defined (on this branch). Revert this commin once they are.
ReactionMechanismGenerator · Jul 14, 2023 · 2180175 · 2180175
1 parent 0a6c456
commit 2180175
Showing 1 changed file with 3 additions and 30 deletions.
diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py
@@ -4683,16 +4683,6 @@ def average_kinetics(kinetics_list):
     logA = 0.0
     n = 0.0
     Ea = 0.0
-    alpha = 0.5
-    electrons = None
-    if isinstance(kinetics_list[0], SurfaceChargeTransfer) or isinstance(kinetics_list[0], ArrheniusChargeTransfer):
-        if electrons is None:
-            electrons = kinetics_list[0].electrons.value_si
-        if not all(np.abs(k.V0.value_si) < 0.0001 for k in kinetics_list):
-            raise ValueError(f"Trying to average charge transfer rates with non-zero V0 values: {[k.V0.value_si for k in kinetics_list]}")
-        if not all(np.abs(k.alpha.value_si - 0.5) < 0.001 for k in kinetics_list):
-            raise ValueError(f"Trying to average charge transfer rates with alpha values not equal to 0.5: {[k.alpha for k in kinetics_list]}")
-    V0 = 0.0
     count = 0
     for kinetics in kinetics_list:
         count += 1
@@ -4702,7 +4692,6 @@ def average_kinetics(kinetics_list):
 
     logA /= count
     n /= count
-    alpha /= count
     Ea /= count
     Aunits = kinetics_list[0].A.units
     if Aunits == 'cm^3/(mol*s)' or Aunits == 'cm^3/(molecule*s)' or Aunits == 'm^3/(molecule*s)':
@@ -4724,27 +4713,11 @@ def average_kinetics(kinetics_list):
     else:
         raise Exception('Invalid units {0} for averaging kinetics.'.format(Aunits))
 
-    if type(kinetics) not in [Arrhenius,SurfaceChargeTransfer,ArrheniusChargeTransfer]:
+    if type(kinetics) not in [Arrhenius,]:
         raise Exception('Invalid kinetics type {0!r} for {1!r}.'.format(type(kinetics), self))
 
-    if isinstance(kinetics, SurfaceChargeTransfer):
-        averaged_kinetics = SurfaceChargeTransfer(
-            A=(10 ** logA, Aunits),
-            n=n,
-            electrons=electrons,
-            alpha=alpha,
-            V0=(V0,'V'),
-            Ea=(Ea * 0.001, "kJ/mol"),
-            )
-    elif isinstance(kinetics, ArrheniusChargeTransfer):
-        averaged_kinetics = ArrheniusChargeTransfer(
-            A=(10 ** logA, Aunits),
-            n=n,
-            electrons=electrons,
-            alpha=alpha,
-            V0=(V0,'V'),
-            Ea=(Ea * 0.001, "kJ/mol"),
-            )
+    if False:
+        pass
     else:
         averaged_kinetics = Arrhenius(
             A=(10 ** logA, Aunits),