def test_corespeciesRate(self):
"""
Test if a specific core species rate is equal to 0 over time.
"""
c0 = {self.C2H5: 0.1, self.CH3: 0.1, self.CH4: 0.4, self.C2H6: 0.4}
rxn1 = Reaction(
reactants=[self.C2H6, self.CH3],
products=[self.C2H5, self.CH4],
kinetics=Arrhenius(A=(686.375*6, 'm^3/(mol*s)'), n=4.40721, Ea=(7.82799, 'kcal/mol'), T0=(298.15, 'K'))
)
coreSpecies = [self.CH4, self.CH3, self.C2H6, self.C2H5]
edgeSpecies = []
coreReactions = [rxn1]
edgeReactions = []
sensitivity = []
terminationConversion = []
sensitivityThreshold = 0.001
ConstSpecies = ["CH4"]
rxnSystem = LiquidReactor(self.T, c0, terminationConversion, sensitivity, sensitivityThreshold, ConstSpecies)
# The test regarding the writing of constantSPCindices from input file is check with the previous test.
rxnSystem.constSPCIndices = [0]
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
tlist = numpy.array([10**(i/10.0) for i in range(-130, -49)], numpy.float64)
# Integrate to get the solution at each time point
t, y, reactionRates, speciesRates = [], [], [], []
for t1 in tlist:
rxnSystem.advance(t1)
t.append(rxnSystem.t)
self.assertEqual(rxnSystem.coreSpeciesRates[0], 0, "Core species rate has to be equal to 0 for species hold constant. Here it is equal to {0}".format(rxnSystem.coreSpeciesRates[0]))
def test_corespeciesRate(self):
"Test if a specific core species rate is equal to 0 over time"
c0={self.C2H5: 0.1, self.CH3: 0.1, self.CH4: 0.4, self.C2H6: 0.4}
rxn1 = Reaction(reactants=[self.C2H6,self.CH3], products=[self.C2H5,self.CH4], kinetics=Arrhenius(A=(686.375*6,'m^3/(mol*s)'), n=4.40721, Ea=(7.82799,'kcal/mol'), T0=(298.15,'K')))
coreSpecies = [self.CH4,self.CH3,self.C2H6,self.C2H5]
edgeSpecies = []
coreReactions = [rxn1]
edgeReactions = []
sensitivity=[]
terminationConversion = []
sensitivityThreshold=0.001
ConstSpecies = ["CH4"]
rxnSystem = LiquidReactor(self.T, c0, terminationConversion, sensitivity,sensitivityThreshold,ConstSpecies)
##The test regarding the writting of constantSPCindices from input file is check with the previous test.
rxnSystem.constSPCIndices=[0]
rxnSystem.initializeModel(coreSpecies, coreReactions, edgeSpecies, edgeReactions)
tlist = numpy.array([10**(i/10.0) for i in range(-130, -49)], numpy.float64)
# Integrate to get the solution at each time point
t = []; y = []; reactionRates = []; speciesRates = []
for t1 in tlist:
rxnSystem.advance(t1)
t.append(rxnSystem.t)
self.assertEqual(rxnSystem.coreSpeciesRates[0], 0,"Core species rate has to be equal to 0 for species hold constant. Here it is equal to {0}".format(rxnSystem.coreSpeciesRates[0]))
