Regression Test Example Using ObservablesTestCase Class

This demonstrates using the ObservablesTestCase class through cantera that can compare between two version of a model. It is expected to also compare against experimental data in the future (currently not implemented).



In [ ]:

    
from rmgpy.tools.observablesRegression import ObservablesTestCase
from IPython.display import display, Image
from rmgpy.species import Species



In [ ]:

    
# Set up reactor conditions 
ethane=Species().fromSMILES('CC')
argon=Species().fromSMILES('[Ar]')
methyl=Species().fromSMILES('[CH3]')

reactorTypeList = ['IdealGasReactor']
molFracList=[{ethane: 0.05, argon: 0.95}]
Plist=([3],'atm')
Tlist=([1500,1750,2000],'K')
terminationTime = ([5e-5],'s')



In [ ]:

    
# Set the observables that we care about
observables = {'species':[ethane, methyl]}



In [ ]:

    
# Create observables test case and compare the old and new models

minimal = ObservablesTestCase(title = 'Ethane Pyrolysis',
                              oldDir = 'data/regression/old',
                              newDir = 'data/regression/new',
                              observables = observables,
                              #ck2cti = False,  # Set to false means we use RMG's internal conversion to Cantera objects
                                              # rather than using cantera's ck2cti parser on the chemkin file.
                             )

minimal.generateConditions(reactorTypeList = reactorTypeList,
                           reactionTimeList = terminationTime,
                           molFracList = molFracList,
                           Tlist = Tlist,
                           Plist = Plist)

variablesFailed = minimal.compare(tol=0.05, plot = True)



In [ ]:

    
# Display the plots for the conditions
observableSpecies = observables['species']
for i in range(len(minimal.conditions)):
    for j in range(len(observables['species'])):
        conditionIndex = i+1
        speciesLabel = observableSpecies[j].molecule[0].toSMILES()
        print 'Plotting condition {0} comparison for species {1}'.format(conditionIndex, speciesLabel)
        display(Image(filename="condition_{0}_species_{1}.png".format(conditionIndex, speciesLabel)))