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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.
1 parent 6cc332a commit a1f8fee

1 file changed

Lines changed: 3 additions & 30 deletions

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rmgpy/data/kinetics/family.py

Lines changed: 3 additions & 30 deletions
Original file line numberDiff line numberDiff line change
@@ -4683,16 +4683,6 @@ def average_kinetics(kinetics_list):
46834683
logA = 0.0
46844684
n = 0.0
46854685
Ea = 0.0
4686-
alpha = 0.5
4687-
electrons = None
4688-
if isinstance(kinetics_list[0], SurfaceChargeTransfer) or isinstance(kinetics_list[0], ArrheniusChargeTransfer):
4689-
if electrons is None:
4690-
electrons = kinetics_list[0].electrons.value_si
4691-
if not all(np.abs(k.V0.value_si) < 0.0001 for k in kinetics_list):
4692-
raise ValueError(f"Trying to average charge transfer rates with non-zero V0 values: {[k.V0.value_si for k in kinetics_list]}")
4693-
if not all(np.abs(k.alpha.value_si - 0.5) < 0.001 for k in kinetics_list):
4694-
raise ValueError(f"Trying to average charge transfer rates with alpha values not equal to 0.5: {[k.alpha for k in kinetics_list]}")
4695-
V0 = 0.0
46964686
count = 0
46974687
for kinetics in kinetics_list:
46984688
count += 1
@@ -4702,7 +4692,6 @@ def average_kinetics(kinetics_list):
47024692

47034693
logA /= count
47044694
n /= count
4705-
alpha /= count
47064695
Ea /= count
47074696
Aunits = kinetics_list[0].A.units
47084697
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):
47244713
else:
47254714
raise Exception('Invalid units {0} for averaging kinetics.'.format(Aunits))
47264715

4727-
if type(kinetics) not in [Arrhenius,SurfaceChargeTransfer,ArrheniusChargeTransfer]:
4716+
if type(kinetics) not in [Arrhenius,]:
47284717
raise Exception('Invalid kinetics type {0!r} for {1!r}.'.format(type(kinetics), self))
47294718

4730-
if isinstance(kinetics, SurfaceChargeTransfer):
4731-
averaged_kinetics = SurfaceChargeTransfer(
4732-
A=(10 ** logA, Aunits),
4733-
n=n,
4734-
electrons=electrons,
4735-
alpha=alpha,
4736-
V0=(V0,'V'),
4737-
Ea=(Ea * 0.001, "kJ/mol"),
4738-
)
4739-
elif isinstance(kinetics, ArrheniusChargeTransfer):
4740-
averaged_kinetics = ArrheniusChargeTransfer(
4741-
A=(10 ** logA, Aunits),
4742-
n=n,
4743-
electrons=electrons,
4744-
alpha=alpha,
4745-
V0=(V0,'V'),
4746-
Ea=(Ea * 0.001, "kJ/mol"),
4747-
)
4719+
if False:
4720+
pass
47484721
else:
47494722
averaged_kinetics = Arrhenius(
47504723
A=(10 ** logA, Aunits),

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