def test4CanteraVsRMGComplex(self):
# run it in RMG
filename = 'canteraHXD13.cti'
filepath = os.path.join(self.testfolder,filename)
model = rmg.cantera_loader.loadCanteraFile(filepath)
system = rmg.model.BatchReactor()
initializeRMGSimulation(T=self.T, P=self.P, tf=self.tf, model=model, system=system)
HXD13 = rmg.cantera_loader._speciesByName['HXD13(1)'].getRmgSpecies()
molarVolume = system.equationOfState.getVolume(T=self.T, P=self.P, N=1.0)
system.initialConcentration[HXD13] = 1.0/molarVolume
logging.info('Running RMG simulation...')
rmg_t, rmg_y = runRMGSimulation(model, system)
postprocessRMGOutput(rmg_t, rmg_y, model)
gas, gasAir, reactor, environment, wall, sim, maxtime = \
initializeCanteraSimulation(filepath=filepath, T=self.T, P=self.P, tf=self.tf)
speciesA = gas.speciesIndex('HXD13(1)')
gas.setMoleFractions("HXD13(1):1")
logging.info('Running cantera simulation...')
cantera_t, cantera_y = runCanteraSimulation(rmg_t, gas, gasAir,
reactor, environment, wall, sim, maxtime)
postprocessCanteraOutput(cantera_t, cantera_y)
#check the results are the same shape
self.assert_( cantera_y.shape == rmg_y.shape )
#compare times
for i in range(1,len(rmg_t)): #skip time[0]
# NB. assertAlmostEqual compares *decimal places* not significant
# figures so instead of aAE(A,B,3) do aAE(A/B,1.0,3)
self.assertAlmostEqual(rmg_t[i] / cantera_t[i], 1.0, 3,
"Times diverged at %g sec"%rmg_t[i] )
#compare pressures
for i in rmg_y[:,0]/cantera_y[:,0]:
self.assertAlmostEqual(i,1.0,2)
#compare volumes
for i in range(len(rmg_t)):
self.assertAlmostEqual(rmg_y[i,1]/cantera_y[i,1], 1.0, 2,
"Volumes diverged at %g sec"%rmg_t[i] )
#compare temperatures
for i in rmg_y[:,2]/cantera_y[:,2]:
self.assertAlmostEqual(i,1.0,2)
#compare concentration profiles
ratio = rmg_y[1:,3:] / cantera_y[1:,3:]
for i in ratio.reshape(ratio.size,1):
self.assertAlmostEqual(i,1.0,2)
def test3CanteraVsRMGSimple(self):
# run it in RMG
filename = 'canteraA=B_2B.cti'
filepath = os.path.join(self.testfolder,filename)
model = rmg.cantera_loader.loadCanteraFile(filepath)
system = rmg.model.BatchReactor()
initializeRMGSimulation(T=self.T, P=self.P, tf=self.tf,
model=model, system=system)
speciesA = rmg.cantera_loader._speciesByName['A'].getRmgSpecies()
molarVolume = system.equationOfState.getVolume(T=self.T, P=self.P, N=1.0)
system.initialConcentration[speciesA] = 1.0/molarVolume
rmg_t, rmg_y = runRMGSimulation(model, system)
postprocessRMGOutput(rmg_t, rmg_y)
#run it in Cantera
gas, gasAir, reactor, environment, wall, sim, maxtime = \
initializeCanteraSimulation(filepath=filepath, T=self.T, P=self.P, tf=self.tf)
speciesA_index = gas.speciesIndex('A')
gas.setMoleFractions("A:1")
cantera_t, cantera_y = runCanteraSimulation(rmg_t, gas, gasAir,
reactor, environment, wall, sim, maxtime)
postprocessCanteraOutput(cantera_t, cantera_y)
#check the results are the same shape
self.assert_( cantera_y.shape == rmg_y.shape )
#compare pressures
for i in rmg_y[:,0]/cantera_y[:,0]:
self.assertAlmostEqual(i,1.0,3)
#compare volumes
for i in rmg_y[:,1]/cantera_y[:,1]:
self.assertAlmostEqual(i,1.0,3)
#compare temperatures
for i in rmg_y[:,2]/cantera_y[:,2]:
self.assertAlmostEqual(i,1.0,3)
#compare concentration profiles
ratio = rmg_y[1:,3:] / cantera_y[1:,3:]
for i in ratio.reshape(ratio.size,1):
self.assertAlmostEqual(i,1.0,3)