def setUp(self):
self.rates = {(("A", "B"), ("B", "C")): 2.0}
self.net = ReactionNetwork(self.rates)
self.othernet = ReactionNetwork(self.rates)
self.wrongrates = {(("A", "B"), ("B", "C")): 3.0}
self.wrongnet = ReactionNetwork(self.wrongrates)
def setUp(self):
self.rates = {
(OrderedFrozenBag(["A", "B"]), OrderedFrozenBag(["B", "C"])): 2.0
}
self.net = ReactionNetwork(self.rates)
self.othernet = ReactionNetwork(self.rates)
self.wrongrates = {
(OrderedFrozenBag(["A", "B"]), OrderedFrozenBag(["B", "C"])): 3.0
}
self.wrongnet = ReactionNetwork(self.wrongrates)
def reactionnet(self):
"""
A property that generates and caches a :py:class:`~.ReactionNetwork` object
representing the reaction network exhibited by this bucket.
Rates are calculated based on repeats of events in this bucket. This may have a large sampling
error depending on how many repeates there were.
"""
if self._reactionnet == None:
#need to create a rates structure, then convert it to a reactionnet
rates = {}
seenreactants = {}
for event in self.events:
reactants = event.reactants
products = event.products
reaction = (reactants, products)
if event.rateconstant is None:
if reaction not in rates:
rates[reaction] = 0
rates[reaction] += 1
else:
if reaction not in rates:
rates[reaction] = event.rateconstant
else:
assert rates[reaction] == event.rateconstant
self._reactionnet = ReactionNetwork(rates)
return self._reactionnet
