def test_rev_reaction():
"""Returns a valid reaction (from rev_rxn.xml)"""
return Reactions.ReversibleReaction(rxn_type="Elementary",
is_reversible=True,
rxn_equation="H + O2 [=] H2O ",
species_list=['H', 'H2O', 'O2'],
rate_coeffs_components={'k': 10},
reactant_stoich_coeffs={
'H': 2,
'O2': 1
},
product_stoich_coeffs={'H2O': 2})
def get_reaction_list(self):
"""Appends a Reaction/Reaction-inherited object to each reaction
described by input xml file to reaction_list.
"""
for reactionData in self.rxns.findall('reactionData'):
for reaction in reactionData.findall('reaction'):
species = self.get_species()
is_reversible = self.get_is_reversible(reaction)
rxn_type = self.get_rxn_type(reaction)
rxn_equation = self.get_rxn_equation(reaction)
rate_coeffs_components = self.get_rate_coeffs_components(
reaction)
reactant_stoich_coeffs = self.get_reactant_stoich_coeffs(
reaction)
product_stoich_coeffs = self.get_product_stoich_coeffs(
reaction)
# IRREVERSIBLE elementary reaction case
if is_reversible == False and rxn_type == "Elementary":
rxn = Reactions.IrreversibleReaction(
rxn_type, is_reversible, rxn_equation, species,
rate_coeffs_components, reactant_stoich_coeffs,
product_stoich_coeffs)
self.reaction_list.append(rxn)
# REVERSIBLE elementary reaction case
elif is_reversible == True and rxn_type == "Elementary":
rxn = Reactions.ReversibleReaction(rxn_type, is_reversible,
rxn_equation, species,
rate_coeffs_components,
reactant_stoich_coeffs,
product_stoich_coeffs)
self.reaction_list.append(rxn)
# Unhandled reaction case
else:
raise NotImplementedError(
"This type of reaction has not been implemented yet!")
def test_base_reaction():
"""Returns a valid reaction (from rxns.xml)"""
return Reactions.Reaction(rxn_type="Elementary",
is_reversible=False,
rxn_equation="H2 + OH =] H2O + H",
species_list=['H', 'O', 'OH', 'H2', 'H2O', 'O2'],
rate_coeffs_components={'k': 10},
reactant_stoich_coeffs={
'H2': 1,
'OH': 1
},
product_stoich_coeffs={
'H2O': 1,
'H': 1
})
def test_IrrevReaction_compute_reaction_rate_neg_product_stoich_coeffs(
test_base_reaction):
"""Test compute_reaction_rate() for an elementary, irreversible reaction."""
test = Reactions.IrreversibleReaction(rxn_type="Elementary",
is_reversible=False,
rxn_equation="A + B =] C",
species_list=['A', 'B', 'C'],
rate_coeffs_components={'k': 10},
reactant_stoich_coeffs={
'A': 2,
'B': 1
},
product_stoich_coeffs={'C': -1})
test.set_concentrations({'A': 1, 'B': 2, 'C': 3})
with pytest.raises(ValueError):
rxnrate = test.compute_reaction_rate()
def test_wrongly_classified_rev_rxn_nonElementary():
"""Tests initializing wrongly classified ReversibleReaction (actually non-elementary)"""
with pytest.raises(Reactions.ReversibleReactionError):
test = Reactions.ReversibleReaction(
rxn_type="Non-elementary",
is_reversible=True,
rxn_equation="H2 + OH =] H2O + H",
species_list=['H', 'O', 'OH', 'H2', 'H2O', 'O2'],
rate_coeffs_components={'k': 10},
reactant_stoich_coeffs={
'H2': 1,
'OH': 1
},
product_stoich_coeffs={
'H2O': 1,
'H': 1
})
def test_IrrevReaction_compute_reaction_rate(test_irrev_reaction):
"""Test compute_reaction_rate() for an elementary,
irreversible reaction."""
test = Reactions.IrreversibleReaction(rxn_type="Elementary",
is_reversible=False,
rxn_equation="A + B =] C",
species_list=['A', 'B', 'C'],
rate_coeffs_components={'k': 10},
reactant_stoich_coeffs={
'A': 2,
'B': 1
},
product_stoich_coeffs={'C': 1})
test.set_concentrations({'A': 1, 'B': 2, 'C': 3})
rxnrate = test.compute_reaction_rate()
expected = numpy.array([-40.0, -20.0, 20.0])
assert (rxnrate == expected).all()
def test_IrrevReaction_compute_reaction_rate_coeff_invalid_constant():
"""Test reaction constant reaction rate coefficient
but invalid constant (non-positive)"""
test_rxn = Reactions.IrreversibleReaction(
rxn_type="Elementary",
is_reversible=False,
rxn_equation="H2 + OH =] H2O + H",
species_list=['H', 'O', 'OH', 'H2', 'H2O', 'O2'],
rate_coeffs_components={'k': -10},
reactant_stoich_coeffs={
'H2': 1,
'OH': 1
},
product_stoich_coeffs={
'H2O': 1,
'H': 1
})
with pytest.raises(ValueError):
test_rxn.compute_reaction_rate_coeff()
def test_irrev_reaction_arrhenius():
"""Returns a reaction with Arrhenius reaction rate coefficient."""
return Reactions.IrreversibleReaction(
rxn_type="Elementary",
is_reversible=False,
rxn_equation="H2 + OH =] H2O + H",
species_list=['H', 'O', 'OH', 'H2', 'H2O', 'O2'],
rate_coeffs_components={
'A': 10,
'E': 100
},
reactant_stoich_coeffs={
'H2': 1,
'OH': 1
},
product_stoich_coeffs={
'H2O': 1,
'H': 1
})