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Reverse recipes should be in reverse order #1827

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Reverse recipes should be in reverse order #1827

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bd3d12a
added more exceptions to generating surface thermo for species that h…
mazeau Nov 21, 2019
27cf3ae
Revert "added more exceptions to generating surface thermo for specie…
mazeau Nov 22, 2019
fb8ade7
reverses the recipe actions for reverse templates
mazeau Nov 22, 2019
17ad6b9
made error message more specific when it can't estimate kinetics
mazeau Nov 23, 2019
9f5f5b8
switched order of tyoe(data) so Arrenhius was last instead of first t…
mazeau Nov 23, 2019
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9 changes: 5 additions & 4 deletions rmgpy/data/kinetics/family.py
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Original file line number Diff line number Diff line change
Expand Up @@ -258,6 +258,7 @@ def get_reverse(self):
other.add_action(['GAIN_PAIR', action[1], action[2]])
elif action[0] == 'GAIN_PAIR':
other.add_action(['LOSE_PAIR', action[1], action[2]])
other.actions = reversed(other.actions) # Play the reverse recipe in the reverse order
return other

def _apply(self, struct, forward, unique):
Expand Down Expand Up @@ -1138,10 +1139,7 @@ def add_rules_from_training(self, thermo_database=None, train_indices=None):
data = deepcopy(entry.data)
data.change_t0(1)

if type(data) is Arrhenius:
# more specific than isinstance(data,Arrhenius) because we want to exclude inherited subclasses!
data = data.to_arrhenius_ep()
elif isinstance(data, StickingCoefficient):
if isinstance(data, StickingCoefficient):
data = StickingCoefficientBEP(
# todo: perhaps make a method StickingCoefficient.StickingCoefficientBEP
# analogous to Arrhenius.to_arrhenius_ep
Expand All @@ -1163,6 +1161,9 @@ def add_rules_from_training(self, thermo_database=None, train_indices=None):
Tmin=deepcopy(data.Tmin),
Tmax=deepcopy(data.Tmax)
)
elif type(data) is Arrhenius:
# more specific than isinstance(data,Arrhenius) because we want to exclude inherited subclasses!
data = data.to_arrhenius_ep()
else:
raise NotImplementedError("Unexpected training kinetics type {} for {}".format(type(data), entry))

Expand Down
2 changes: 1 addition & 1 deletion rmgpy/reaction.py
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Expand Up @@ -683,7 +683,7 @@ def get_surface_rate_coefficient(self, T, surface_site_density):
if isinstance(self.kinetics, SurfaceArrhenius):
return self.kinetics.get_rate_coefficient(T, P=0)

raise NotImplementedError("Can't get_surface_rate_coefficient for kinetics type {!r}".format(type(self.kinetics)))
raise NotImplementedError("Can't get_surface_rate_coefficient for kinetics type {!r} and reaction {}".format(type(self.kinetics),self.to_labeled_str()))

def fix_diffusion_limited_a_factor(self, T):
"""
Expand Down