def setUp(self):
"""
A function run before each unit test in this class.
"""
from rmgpy.chemkin import loadChemkinFile
folder = os.path.join(os.path.dirname(rmgpy.__file__),'tools/data/various_kinetics')
chemkinPath = os.path.join(folder, 'chem_annotated.inp')
dictionaryPath = os.path.join(folder, 'species_dictionary.txt')
transportPath = os.path.join(folder, 'tran.dat')
species, reactions = loadChemkinFile(chemkinPath, dictionaryPath,transportPath)
self.rmg_ctSpecies = [spec.toCantera(useChemkinIdentifier = True) for spec in species]
self.rmg_ctReactions = []
for rxn in reactions:
convertedReactions = rxn.toCantera(species, useChemkinIdentifier = True)
if isinstance(convertedReactions,list):
self.rmg_ctReactions.extend(convertedReactions)
else:
self.rmg_ctReactions.append(convertedReactions)
job = Cantera()
job.loadChemkinModel(chemkinPath, transportFile=transportPath,quiet=True)
self.ctSpecies = job.model.species()
self.ctReactions = job.model.reactions()
def setUp(self):
"""
A function run before each unit test in this class.
"""
from rmgpy.chemkin import load_chemkin_file
folder = os.path.join(os.path.dirname(rmgpy.__file__),
'tools/data/various_kinetics')
chemkin_path = os.path.join(folder, 'chem_annotated.inp')
dictionary_path = os.path.join(folder, 'species_dictionary.txt')
transport_path = os.path.join(folder, 'tran.dat')
species, reactions = load_chemkin_file(chemkin_path, dictionary_path,
transport_path)
self.rmg_ctSpecies = [
spec.to_cantera(use_chemkin_identifier=True) for spec in species
]
self.rmg_ctReactions = []
for rxn in reactions:
converted_reactions = rxn.to_cantera(species,
use_chemkin_identifier=True)
if isinstance(converted_reactions, list):
self.rmg_ctReactions.extend(converted_reactions)
else:
self.rmg_ctReactions.append(converted_reactions)
job = Cantera()
job.load_chemkin_model(chemkin_path,
transport_file=transport_path,
quiet=True)
self.ctSpecies = job.model.species()
self.ctReactions = job.model.reactions()
def __init__(self,
title='',
old_dir='',
new_dir='',
observables=None,
expt_data=None,
ck2cti=True):
self.title = title
self.new_dir = new_dir
self.old_dir = old_dir
self.conditions = None
self.expt_data = expt_data if expt_data else []
self.observables = observables if observables else {}
# Detect if the transport file exists
old_transport_path = None
if os.path.exists(os.path.join(old_dir, 'tran.dat')):
old_transport_path = os.path.join(old_dir, 'tran.dat')
new_transport_path = None
if os.path.exists(os.path.join(new_dir, 'tran.dat')):
new_transport_path = os.path.join(new_dir, 'tran.dat')
# load the species and reactions from each model
old_species_list, old_reaction_list = load_chemkin_file(
os.path.join(old_dir, 'chem_annotated.inp'),
os.path.join(old_dir, 'species_dictionary.txt'),
old_transport_path)
new_species_list, new_reaction_list = load_chemkin_file(
os.path.join(new_dir, 'chem_annotated.inp'),
os.path.join(new_dir, 'species_dictionary.txt'),
new_transport_path)
self.old_sim = Cantera(species_list=old_species_list,
reaction_list=old_reaction_list,
output_directory=old_dir)
self.new_sim = Cantera(species_list=new_species_list,
reaction_list=new_reaction_list,
output_directory=new_dir)
# load each chemkin file into the cantera model
if not ck2cti:
self.old_sim.load_model()
self.new_sim.load_model()
else:
self.old_sim.load_chemkin_model(os.path.join(
old_dir, 'chem_annotated.inp'),
transport_file=old_transport_path,
quiet=True)
self.new_sim.load_chemkin_model(os.path.join(
new_dir, 'chem_annotated.inp'),
transport_file=new_transport_path,
quiet=True)
def __init__(self,
title='',
oldDir='',
newDir='',
observables={},
exptData=[],
ck2cti=True):
self.title = title
self.newDir = newDir
self.oldDir = oldDir
self.conditions = None
self.exptData = exptData
self.observables = observables
# Detect if the transport file exists
oldTransportPath = None
if os.path.exists(os.path.join(oldDir, 'tran.dat')):
oldTransportPath = os.path.join(oldDir, 'tran.dat')
newTransportPath = None
if os.path.exists(os.path.join(newDir, 'tran.dat')):
newTransportPath = os.path.join(newDir, 'tran.dat')
# load the species and reactions from each model
oldSpeciesList, oldReactionList = loadChemkinFile(
os.path.join(oldDir, 'chem_annotated.inp'),
os.path.join(oldDir, 'species_dictionary.txt'), oldTransportPath)
newSpeciesList, newReactionList = loadChemkinFile(
os.path.join(newDir, 'chem_annotated.inp'),
os.path.join(newDir, 'species_dictionary.txt'), newTransportPath)
self.oldSim = Cantera(speciesList=oldSpeciesList,
reactionList=oldReactionList,
outputDirectory=oldDir)
self.newSim = Cantera(speciesList=newSpeciesList,
reactionList=newReactionList,
outputDirectory=newDir)
# load each chemkin file into the cantera model
if not ck2cti:
self.oldSim.loadModel()
self.newSim.loadModel()
else:
self.oldSim.loadChemkinModel(os.path.join(oldDir,
'chem_annotated.inp'),
transportFile=oldTransportPath,
quiet=True)
self.newSim.loadChemkinModel(os.path.join(newDir,
'chem_annotated.inp'),
transportFile=newTransportPath,
quiet=True)
def __init__(self, title='', oldDir='', newDir='', observables = {}, exptData = [], ck2cti=True):
self.title=title
self.newDir=newDir
self.oldDir=oldDir
self.conditions=None
self.exptData=exptData
self.observables=observables
# Detect if the transport file exists
oldTransportPath = None
if os.path.exists(os.path.join(oldDir,'tran.dat')):
oldTransportPath = os.path.join(oldDir,'tran.dat')
newTransportPath = None
if os.path.exists(os.path.join(newDir,'tran.dat')):
newTransportPath = os.path.join(newDir,'tran.dat')
# load the species and reactions from each model
oldSpeciesList, oldReactionList = loadChemkinFile(os.path.join(oldDir,'chem_annotated.inp'),
os.path.join(oldDir,'species_dictionary.txt'),
oldTransportPath)
newSpeciesList, newReactionList = loadChemkinFile(os.path.join(newDir,'chem_annotated.inp'),
os.path.join(newDir,'species_dictionary.txt'),
newTransportPath)
self.oldSim = Cantera(speciesList = oldSpeciesList,
reactionList = oldReactionList,
outputDirectory = oldDir)
self.newSim = Cantera(speciesList = newSpeciesList,
reactionList = newReactionList,
outputDirectory = newDir)
# load each chemkin file into the cantera model
if not ck2cti:
self.oldSim.loadModel()
self.newSim.loadModel()
else:
self.oldSim.loadChemkinModel(os.path.join(oldDir,'chem_annotated.inp'), transportFile=oldTransportPath, quiet=True)
self.newSim.loadChemkinModel(os.path.join(newDir,'chem_annotated.inp'), transportFile=newTransportPath, quiet=True)
def __init__(self, title='', oldDir='', newDir='', observables = {}, exptData = []):
self.title=title
self.newDir=newDir
self.oldDir=oldDir
self.conditions=None
self.exptData=exptData
self.observables=observables
# load the species and reactions from each model
oldSpeciesList, oldReactionList = loadChemkinFile(os.path.join(oldDir,'chem_annotated.inp'),
os.path.join(oldDir,'species_dictionary.txt'))
newSpeciesList, newReactionList = loadChemkinFile(os.path.join(newDir,'chem_annotated.inp'),
os.path.join(newDir,'species_dictionary.txt'))
self.oldSim = Cantera(speciesList = oldSpeciesList,
reactionList = oldReactionList,
outputDirectory = oldDir)
self.newSim = Cantera(speciesList = newSpeciesList,
reactionList = newReactionList,
outputDirectory = newDir)
# load each chemkin file into the cantera model
self.oldSim.loadChemkinModel(os.path.join(oldDir,'chem_annotated.inp'))
self.newSim.loadChemkinModel(os.path.join(newDir,'chem_annotated.inp'))
class ObservablesTestCase:
"""
We use this class to run regressive tests
======================= ==============================================================================================
Attribute Description
======================= ==============================================================================================
`title` A string describing the test. For regressive tests, should be same as example's name.
`oldDir` A directory path containing the chem_annotated.inp and species_dictionary.txt of the old model
`newDir` A directory path containing the chem_annotated.inp and species_dictionary.txt of the new model
`conditions` A list of the :class: 'CanteraCondition' objects describing reaction conditions
`observables` A dictionary of observables
key: 'species', value: a list of the "class" 'Species' that correspond with species mole fraction observables
key: 'variable', value: a list of state variable observables, i.e. ['Temperature'] or ['Temperature','Pressure']
key: 'ignitionDelay', value: a tuple containing (ignition metric, yVar)
for example: ('maxDerivative','P')
('maxHalfConcentration', '[OH]')
('maxSpeciesConcentrations',['[CH2]','[O]'])
see findIgnitionDelay function for more details
'exptData' An array of GenericData objects
'ck2tci' Indicates whether to convert chemkin to cti mechanism. If set to False, RMG will convert the species
and reaction objects to Cantera objects internally
======================= ==============================================================================================
"""
def __init__(self, title='', oldDir='', newDir='', observables = {}, exptData = [], ck2cti=True):
self.title=title
self.newDir=newDir
self.oldDir=oldDir
self.conditions=None
self.exptData=exptData
self.observables=observables
# Detect if the transport file exists
oldTransportPath = None
if os.path.exists(os.path.join(oldDir,'tran.dat')):
oldTransportPath = os.path.join(oldDir,'tran.dat')
newTransportPath = None
if os.path.exists(os.path.join(newDir,'tran.dat')):
newTransportPath = os.path.join(newDir,'tran.dat')
# load the species and reactions from each model
oldSpeciesList, oldReactionList = loadChemkinFile(os.path.join(oldDir,'chem_annotated.inp'),
os.path.join(oldDir,'species_dictionary.txt'),
oldTransportPath)
newSpeciesList, newReactionList = loadChemkinFile(os.path.join(newDir,'chem_annotated.inp'),
os.path.join(newDir,'species_dictionary.txt'),
newTransportPath)
self.oldSim = Cantera(speciesList = oldSpeciesList,
reactionList = oldReactionList,
outputDirectory = oldDir)
self.newSim = Cantera(speciesList = newSpeciesList,
reactionList = newReactionList,
outputDirectory = newDir)
# load each chemkin file into the cantera model
if not ck2cti:
self.oldSim.loadModel()
self.newSim.loadModel()
else:
self.oldSim.loadChemkinModel(os.path.join(oldDir,'chem_annotated.inp'), transportFile=oldTransportPath, quiet=True)
self.newSim.loadChemkinModel(os.path.join(newDir,'chem_annotated.inp'), transportFile=newTransportPath, quiet=True)
def __str__(self):
"""
Return a string representation of this test case, using its title'.
"""
return 'Observables Test Case: {0}'.format(self.title)
def generateConditions(self, reactorTypeList, reactionTimeList, molFracList, Tlist=None, Plist=None, Vlist=None):
"""
Creates a list of conditions from from the lists provided.
======================= ====================================================
Argument Description
======================= ====================================================
`reactorTypeList` A list of strings of the cantera reactor type. List of supported types below:
IdealGasReactor: A constant volume, zero-dimensional reactor for ideal gas mixtures
IdealGasConstPressureReactor: A homogeneous, constant pressure, zero-dimensional reactor for ideal gas mixtures
`reactionTimeList` A tuple object giving the ([list of reaction times], units)
`molFracList` A list of molfrac dictionaries with species object keys
and mole fraction values
To specify the system for an ideal gas, you must define 2 of the following 3 parameters:
`T0List` A tuple giving the ([list of initial temperatures], units)
'P0List' A tuple giving the ([list of initial pressures], units)
'V0List' A tuple giving the ([list of initial specific volumes], units)
This saves all the reaction conditions into both the old and new cantera jobs.
"""
# Store the conditions in the observables test case, for bookkeeping
self.conditions = generateCanteraConditions(reactorTypeList, reactionTimeList, molFracList, Tlist=Tlist, Plist=Plist, Vlist=Vlist)
# Map the mole fractions dictionaries to species objects from the old and new models
oldMolFracList = []
newMolFracList = []
for molFracCondition in molFracList:
oldCondition = {}
newCondition = {}
oldSpeciesDict = getRMGSpeciesFromUserSpecies(molFracCondition.keys(), self.oldSim.speciesList)
newSpeciesDict = getRMGSpeciesFromUserSpecies(molFracCondition.keys(), self.newSim.speciesList)
for smiles, molfrac in molFracCondition.iteritems():
if oldSpeciesDict[smiles] is None:
raise Exception('SMILES {0} was not found in the old model!'.format(smiles))
if newSpeciesDict[smiles] is None:
raise Exception('SMILES {0} was not found in the new model!'.format(smiles))
oldCondition[oldSpeciesDict[smiles]] = molfrac
newCondition[newSpeciesDict[smiles]] = molfrac
oldMolFracList.append(oldCondition)
newMolFracList.append(newCondition)
# Generate the conditions in each simulation
self.oldSim.generateConditions(reactorTypeList, reactionTimeList, oldMolFracList, Tlist=Tlist, Plist=Plist, Vlist=Vlist)
self.newSim.generateConditions(reactorTypeList, reactionTimeList, newMolFracList, Tlist=Tlist, Plist=Plist, Vlist=Vlist)
def compare(self, tol, plot=False):
"""
Compare the old and new model
'tol': average error acceptable between old and new model for variables
`plot`: if set to True, it will comparison plots of the two models comparing their species.
Returns a list of variables failed in a list of tuples in the format:
(CanteraCondition, variable label, variableOld, variableNew)
"""
# Ignore Inerts
inertList = ['[Ar]','[He]','[N#N]','[Ne]']
oldConditionData, newConditionData = self.runSimulations()
conditionsBroken=[]
variablesFailed=[]
print ''
print '{0} Comparison'.format(self)
print '================'
# Check the species profile observables
if 'species' in self.observables:
oldSpeciesDict = getRMGSpeciesFromUserSpecies(self.observables['species'], self.oldSim.speciesList)
newSpeciesDict = getRMGSpeciesFromUserSpecies(self.observables['species'], self.newSim.speciesList)
# Check state variable observables
implementedVariables = ['temperature','pressure']
if 'variable' in self.observables:
for item in self.observables['variable']:
if item.lower() not in implementedVariables:
print 'Observable variable {0} not yet implemented'.format(item)
failHeader='\nThe following observables did not match:\n'
failHeaderPrinted=False
for i in range(len(oldConditionData)):
timeOld, dataListOld = oldConditionData[i]
timeNew, dataListNew = newConditionData[i]
# Compare species observables
if 'species' in self.observables:
smilesList=[] #This is to make sure we don't have species with duplicate smiles
multiplicityList=['','(S)','(D)','(T)','(Q)'] #list ot add multiplcity
for species in self.observables['species']:
smiles=species.molecule[0].toSMILES() #For purpose of naming the plot only
if smiles in smilesList: smiles=smiles+multiplicityList[species.molecule[0].multiplicity]
smilesList.append(smiles)
fail = False
oldRmgSpecies = oldSpeciesDict[species]
newRmgSpecies = newSpeciesDict[species]
if oldRmgSpecies:
variableOld = next((data for data in dataListOld if data.species == oldRmgSpecies), None)
else:
print 'No RMG species found for observable species {0} in old model.'.format(smiles)
fail = True
if newRmgSpecies:
variableNew = next((data for data in dataListNew if data.species == newRmgSpecies), None)
else:
print 'No RMG species found for observable species {0} in new model.'.format(smiles)
fail = True
if fail is False:
if not curvesSimilar(timeOld.data, variableOld.data, timeNew.data, variableNew.data, tol):
fail = True
# Try plotting only when species are found in both models
if plot:
oldSpeciesPlot = SimulationPlot(xVar=timeOld, yVar=variableOld)
newSpeciesPlot = SimulationPlot(xVar=timeNew, yVar=variableNew)
oldSpeciesPlot.comparePlot(newSpeciesPlot,
title='Observable Species {0} Comparison'.format(smiles),
ylabel='Mole Fraction',
filename='condition_{0}_species_{1}.png'.format(i+1,smiles))
# Append to failed variables or conditions if this test failed
if fail:
if not failHeaderPrinted:
print failHeader
failHeaderPrinted=True
if i not in conditionsBroken: conditionsBroken.append(i)
print "Observable species {0} varied by more than {1:.3f} on average between old model {2} and \
new model {3} in condition {4:d}.".format(smiles,
tol,
variableOld.label,
variableNew.label,
i+1)
variablesFailed.append((self.conditions[i], smiles, variableOld, variableNew))
# Compare state variable observables
if 'variable' in self.observables:
for varName in self.observables['variable']:
variableOld = next((data for data in dataListOld if data.label == varName), None)
variableNew = next((data for data in dataListNew if data.label == varName), None)
if not curvesSimilar(timeOld.data, variableOld.data, timeNew.data, variableNew.data, 0.05):
if i not in conditionsBroken: conditionsBroken.append(i)
if not failHeaderPrinted:
failHeaderPrinted=True
print failHeader
print "Observable variable {0} varied by more than {1:.3f} on average between old model and \
new model in condition {2:d}.".format(variableOld.label, i+1)
variablesFailed.append((self.conditions[i], tol, varName, variableOld, variableNew))
if plot:
oldVarPlot = GenericPlot(xVar=timeOld, yVar=variableOld)
newVarPlot = GenericPlot(xVar=timeNew, yVar=variableNew)
oldVarPlot.comparePlot(newSpeciesPlot,
title='Observable Variable {0} Comparison'.format(varName),
filename='condition_{0}_variable_{1}.png'.format(i+1, varName))
# Compare ignition delay observables
if 'ignitionDelay' in self.observables:
print 'Ignition delay observable comparison not implemented yet.'
if failHeaderPrinted:
print ''
print 'The following reaction conditions were had some discrepancies:'
print ''
for index in conditionsBroken:
print "Condition {0:d}:".format(index+1)
print str(self.conditions[index])
print ''
return variablesFailed
else:
print ''
print 'All Observables varied by less than {0:.3f} on average between old model and \
new model in all conditions!'.format(tol)
print ''
def runSimulations(self):
"""
Run a selection of conditions in Cantera and return
generic data objects containing the time, pressure, temperature,
and mole fractions from the simulations.
Returns (oldConditionData, newConditionData)
where conditionData is a list of of tuples: (time, dataList) for each condition in the same order as conditions
time is a GenericData object which gives the time domain for each profile
dataList is a list of GenericData objects for the temperature, profile, and mole fraction of major species
"""
oldConditionData = self.oldSim.simulate()
newConditionData = self.newSim.simulate()
return (oldConditionData, newConditionData)
def run_cantera_job(
smiles_dictionary,
specie_initial_mol_frac,
final_time,
temp_initial,
initial_p,
chemkin_file='',
species_dictionary_file='',
transport_file=None,
reactor_type='IdealGasConstPressureTemperatureReactor',
time_units='s',
temp_units='K',
p_units='atm',
species_list=None,
reaction_list=None,
):
"""General function for running Cantera jobs from chemkin files with common defaults
=========================== =======================================================================
Input (Required) Description
=========================== =======================================================================
smiles_dictionary A dictionary with user names as keys and SMILES strings as values
specie_initial_mol_frac A dictionary with user specie names as keys and mol fractions as values
final_time Termination time for the simulation
temp_initial Initial temperature for the simulation
initial_p Initial pressure for the simulation
=========================== =======================================================================
Inputs with Defaults Description
=========================== =======================================================================
chemkin_file String relative path of the chem.inp or chem_annotated.inp file
species_dictionary_file String relative path of species_dictionary file
reactor_type String with Cantera reactor type
time_units Default is s (min and h are also supported)
temp_units Default is K (C is also supported)
p_units Default is atm (bar and Pa are also supported)
=========================== =======================================================================
Optional Inputs Description
=========================== =======================================================================
transport_file String relative path of trans.dat file
species_list Output from loadChemkinFile for faster simulation (otherwise generated)
reaction_list Output from loadChemkinFile for faster simulation (otherwise generated)
===================================================================================================
=========================== =======================================================================
Output Description
=========================== =======================================================================
all_data Cantera Simulation Data Object [time, [temp, pressure, spc1, spc2,..]]
===================================================================================================
"""
logging.info(
'Running a cantera job using the chemkin file {}'.format(chemkin_file))
logging.debug('loading chemkin and species dictionary file')
cwd = os.getcwd()
if chemkin_file == '':
chemkin_file = os.path.join(cwd, 'chem_annotated.inp')
if species_dictionary_file == '':
species_dictionary_file = os.path.join(cwd, 'species_dictionary.txt')
user_species_dictionary = create_species_from_smiles(smiles_dictionary)
specie_initial_mol_frac = set_species_mol_fractions(
specie_initial_mol_frac, user_species_dictionary)
if (not species_list) or (not reaction_list):
(species_list,
reaction_list) = loadChemkinFile(chemkin_file,
species_dictionary_file)
name_dictionary = getRMGSpeciesFromUserSpecies(
user_species_dictionary.values(), species_list)
mol_fractions = {}
for (user_name, chemkin_name) in name_dictionary.iteritems():
try:
mol_fractions[chemkin_name] = specie_initial_mol_frac[user_name]
except KeyError:
logging.debug(
'{} initial mol fractions set to 0'.format(user_name))
if temp_units == 'C':
temp_initial += 273.0
temp_initial = ([temp_initial], 'K')
initial_p = ([initial_p], p_units)
job = Cantera(speciesList=species_list,
reactionList=reaction_list,
outputDirectory='')
job.loadChemkinModel(chemkin_file, transportFile=transport_file)
job.generateConditions([reactor_type], ([final_time], time_units),
[mol_fractions], temp_initial, initial_p)
logging.debug('Starting Cantera Simulation')
all_data = job.simulate()
all_data = all_data[0]
logging.info('Cantera Simulation Complete')
logging.debug('Setting labels to user defined species labels')
species_index = {}
for i in range(len(species_list)):
species_index[species_list[i]] = i + 2
user_index = {}
for (user_name, specie) in user_species_dictionary.iteritems():
try:
user_index[species_index[name_dictionary[specie]]] = user_name
except KeyError:
logging.info('{0} is not in the model for {1}'.format(
user_name, chemkin_file))
for (indices, user_label) in user_index.iteritems():
try:
all_data[1][indices].label = user_label
except KeyError:
pass
return all_data
class ObservablesTestCase(object):
"""
We use this class to run regressive tests
======================= ==============================================================================================
Attribute Description
======================= ==============================================================================================
`title` A string describing the test. For regressive tests, should be same as example's name.
`old_dir` A directory path containing the chem_annotated.inp and species_dictionary.txt of the old model
`new_dir` A directory path containing the chem_annotated.inp and species_dictionary.txt of the new model
`conditions` A list of the :class: 'CanteraCondition' objects describing reaction conditions
`observables` A dictionary of observables
key: 'species', value: a list of the "class" 'Species' that correspond with species mole fraction observables
key: 'variable', value: a list of state variable observables, i.e. ['Temperature'] or ['Temperature','Pressure']
key: 'ignitionDelay', value: a tuple containing (ignition metric, y_var)
for example: ('maxDerivative','P')
('maxHalfConcentration', '[OH]')
('maxSpeciesConcentrations',['[CH2]','[O]'])
see find_ignition_delay function for more details
'expt_data' An array of GenericData objects
'ck2tci' Indicates whether to convert chemkin to cti mechanism. If set to False, RMG will convert the species
and reaction objects to Cantera objects internally
======================= ==============================================================================================
"""
def __init__(self,
title='',
old_dir='',
new_dir='',
observables=None,
expt_data=None,
ck2cti=True):
self.title = title
self.new_dir = new_dir
self.old_dir = old_dir
self.conditions = None
self.expt_data = expt_data if expt_data else []
self.observables = observables if observables else {}
# Detect if the transport file exists
old_transport_path = None
if os.path.exists(os.path.join(old_dir, 'tran.dat')):
old_transport_path = os.path.join(old_dir, 'tran.dat')
new_transport_path = None
if os.path.exists(os.path.join(new_dir, 'tran.dat')):
new_transport_path = os.path.join(new_dir, 'tran.dat')
# load the species and reactions from each model
old_species_list, old_reaction_list = load_chemkin_file(
os.path.join(old_dir, 'chem_annotated.inp'),
os.path.join(old_dir, 'species_dictionary.txt'),
old_transport_path)
new_species_list, new_reaction_list = load_chemkin_file(
os.path.join(new_dir, 'chem_annotated.inp'),
os.path.join(new_dir, 'species_dictionary.txt'),
new_transport_path)
self.old_sim = Cantera(species_list=old_species_list,
reaction_list=old_reaction_list,
output_directory=old_dir)
self.new_sim = Cantera(species_list=new_species_list,
reaction_list=new_reaction_list,
output_directory=new_dir)
# load each chemkin file into the cantera model
if not ck2cti:
self.old_sim.load_model()
self.new_sim.load_model()
else:
self.old_sim.load_chemkin_model(os.path.join(
old_dir, 'chem_annotated.inp'),
transport_file=old_transport_path,
quiet=True)
self.new_sim.load_chemkin_model(os.path.join(
new_dir, 'chem_annotated.inp'),
transport_file=new_transport_path,
quiet=True)
def __str__(self):
"""
Return a string representation of this test case, using its title'.
"""
return 'Observables Test Case: {0}'.format(self.title)
def generate_conditions(self,
reactor_type_list,
reaction_time_list,
mol_frac_list,
Tlist=None,
Plist=None,
Vlist=None):
"""
Creates a list of conditions from from the lists provided.
======================= ====================================================
Argument Description
======================= ====================================================
`reactor_type_list` A list of strings of the cantera reactor type. List of supported types below:
IdealGasReactor: A constant volume, zero-dimensional reactor for ideal gas mixtures
IdealGasConstPressureReactor: A homogeneous, constant pressure, zero-dimensional reactor for ideal gas mixtures
`reaction_time_list` A tuple object giving the ([list of reaction times], units)
`mol_frac_list` A list of molfrac dictionaries with species object keys
and mole fraction values
To specify the system for an ideal gas, you must define 2 of the following 3 parameters:
`T0List` A tuple giving the ([list of initial temperatures], units)
'P0List' A tuple giving the ([list of initial pressures], units)
'V0List' A tuple giving the ([list of initial specific volumes], units)
This saves all the reaction conditions into both the old and new cantera jobs.
"""
# Store the conditions in the observables test case, for bookkeeping
self.conditions = generate_cantera_conditions(reactor_type_list,
reaction_time_list,
mol_frac_list,
Tlist=Tlist,
Plist=Plist,
Vlist=Vlist)
# Map the mole fractions dictionaries to species objects from the old and new models
old_mol_frac_list = []
new_mol_frac_list = []
for mol_frac in mol_frac_list:
old_condition = {}
new_condition = {}
old_species_dict = get_rmg_species_from_user_species(
list(mol_frac.keys()), self.old_sim.species_list)
new_species_dict = get_rmg_species_from_user_species(
list(mol_frac.keys()), self.new_sim.species_list)
for smiles, molfrac in mol_frac.items():
if old_species_dict[smiles] is None:
raise Exception(
'SMILES {0} was not found in the old model!'.format(
smiles))
if new_species_dict[smiles] is None:
raise Exception(
'SMILES {0} was not found in the new model!'.format(
smiles))
old_condition[old_species_dict[smiles]] = molfrac
new_condition[new_species_dict[smiles]] = molfrac
old_mol_frac_list.append(old_condition)
new_mol_frac_list.append(new_condition)
# Generate the conditions in each simulation
self.old_sim.generate_conditions(reactor_type_list,
reaction_time_list,
old_mol_frac_list,
Tlist=Tlist,
Plist=Plist,
Vlist=Vlist)
self.new_sim.generate_conditions(reactor_type_list,
reaction_time_list,
new_mol_frac_list,
Tlist=Tlist,
Plist=Plist,
Vlist=Vlist)
def compare(self, tol, plot=False):
"""
Compare the old and new model
'tol': average error acceptable between old and new model for variables
`plot`: if set to True, it will comparison plots of the two models comparing their species.
Returns a list of variables failed in a list of tuples in the format:
(CanteraCondition, variable label, variable_old, variable_new)
"""
# Ignore Inerts
inert_list = ['[Ar]', '[He]', '[N#N]', '[Ne]']
old_condition_data, new_condition_data = self.run_simulations()
conditions_broken = []
variables_failed = []
print('')
print('{0} Comparison'.format(self))
print('================')
# Check the species profile observables
if 'species' in self.observables:
old_species_dict = get_rmg_species_from_user_species(
self.observables['species'], self.old_sim.species_list)
new_species_dict = get_rmg_species_from_user_species(
self.observables['species'], self.new_sim.species_list)
# Check state variable observables
implemented_variables = ['temperature', 'pressure']
if 'variable' in self.observables:
for item in self.observables['variable']:
if item.lower() not in implemented_variables:
print('Observable variable {0} not yet implemented'.format(
item))
fail_header = '\nThe following observables did not match:\n'
fail_header_printed = False
for i in range(len(old_condition_data)):
time_old, data_list_old, reaction_sensitivity_data_old = old_condition_data[
i]
time_new, data_list_new, reaction_sensitivity_data_new = new_condition_data[
i]
# Compare species observables
if 'species' in self.observables:
smiles_list = [
] # This is to make sure we don't have species with duplicate smiles
multiplicity_list = ['', '(S)', '(D)', '(T)',
'(Q)'] # list ot add multiplcity
for species in self.observables['species']:
smiles = species.molecule[0].to_smiles(
) # For purpose of naming the plot only
if smiles in smiles_list:
smiles = smiles + multiplicity_list[
species.molecule[0].multiplicity]
smiles_list.append(smiles)
fail = False
old_rmg_species = old_species_dict[species]
new_rmg_species = new_species_dict[species]
if old_rmg_species:
variable_old = next(
(data for data in data_list_old
if data.species == old_rmg_species), None)
else:
print(
'No RMG species found for observable species {0} in old model.'
.format(smiles))
fail = True
if new_rmg_species:
variable_new = next(
(data for data in data_list_new
if data.species == new_rmg_species), None)
else:
print(
'No RMG species found for observable species {0} in new model.'
.format(smiles))
fail = True
if fail is False:
if not curves_similar(time_old.data, variable_old.data,
time_new.data, variable_new.data,
tol):
fail = True
# Try plotting only when species are found in both models
if plot:
old_species_plot = SimulationPlot(
x_var=time_old, y_var=variable_old)
new_species_plot = SimulationPlot(
x_var=time_new, y_var=variable_new)
old_species_plot.compare_plot(
new_species_plot,
title='Observable Species {0} Comparison'.
format(smiles),
ylabel='Mole Fraction',
filename='condition_{0}_species_{1}.png'.
format(i + 1, smiles))
# Append to failed variables or conditions if this test failed
if fail:
if not fail_header_printed:
print(fail_header)
fail_header_printed = True
if i not in conditions_broken:
conditions_broken.append(i)
print(
"Observable species {0} varied by more than {1:.3f} on average between old model {2} and "
"new model {3} in condition {4:d}.".format(
smiles, tol, variable_old.label,
variable_new.label, i + 1))
variables_failed.append((self.conditions[i], smiles,
variable_old, variable_new))
# Compare state variable observables
if 'variable' in self.observables:
for varName in self.observables['variable']:
variable_old = next(
(data
for data in data_list_old if data.label == varName),
None)
variable_new = next(
(data
for data in data_list_new if data.label == varName),
None)
if not curves_similar(time_old.data, variable_old.data,
time_new.data, variable_new.data,
0.05):
if i not in conditions_broken:
conditions_broken.append(i)
if not fail_header_printed:
fail_header_printed = True
print(fail_header)
print(
"Observable variable {0} varied by more than {1:.3f} on average between old model and "
"new model in condition {2:d}.".format(
variable_old.label, tol, i + 1))
variables_failed.append((self.conditions[i], varName,
variable_old, variable_new))
if plot:
old_var_plot = GenericPlot(x_var=time_old,
y_var=variable_old)
new_var_plot = GenericPlot(x_var=time_new,
y_var=variable_new)
old_var_plot.compare_plot(
new_var_plot,
title='Observable Variable {0} Comparison'.format(
varName),
filename='condition_{0}_variable_{1}.png'.format(
i + 1, varName))
# Compare ignition delay observables
if 'ignitionDelay' in self.observables:
print(
'Ignition delay observable comparison not implemented yet.'
)
if fail_header_printed:
print('')
print(
'The following reaction conditions were had some discrepancies:'
)
print('')
for index in conditions_broken:
print("Condition {0:d}:".format(index + 1))
print(str(self.conditions[index]))
print('')
return variables_failed
else:
print('')
print(
'All Observables varied by less than {0:.3f} on average between old model and '
'new model in all conditions!'.format(tol))
print('')
def run_simulations(self):
"""
Run a selection of conditions in Cantera and return
generic data objects containing the time, pressure, temperature,
and mole fractions from the simulations.
Returns (old_condition_data, new_condition_data)
where conditionData is a list of of tuples: (time, dataList) for each condition in the same order as conditions
time is a GenericData object which gives the time domain for each profile
dataList is a list of GenericData objects for the temperature, profile, and mole fraction of major species
"""
old_condition_data = self.old_sim.simulate()
new_condition_data = self.new_sim.simulate()
return (old_condition_data, new_condition_data)
class ObservablesTestCase:
"""
We use this class to run regressive tests
======================= ==============================================================================================
Attribute Description
======================= ==============================================================================================
`title` A string describing the test. For regressive tests, should be same as example's name.
`oldDir` A directory path containing the chem_annotated.inp and species_dictionary.txt of the old model
`newDir` A directory path containing the chem_annotated.inp and species_dictionary.txt of the new model
`conditions` A list of the :class: 'Condition' objects describing reaction conditions
`observables` A dictionary of observables
key: 'species', value: a list of smiles that correspond with species mole fraction observables
key: 'variable', value: a list of state variable observables, i.e. ['Temperature'] or ['Temperature','Pressure']
key: 'ignitionDelay', value: a tuple containing (ignition metric, yVar)
for example: ('maxDerivative','P')
('maxHalfConcentration', '[OH]')
('maxSpeciesConcentrations',['[CH2]','[O]'])
see findIgnitionDelay function for more details
'exptData' An array of GenericData objects
======================= ==============================================================================================
"""
def __init__(self, title='', oldDir='', newDir='', observables = {}, exptData = []):
self.title=title
self.newDir=newDir
self.oldDir=oldDir
self.conditions=None
self.exptData=exptData
self.observables=observables
# load the species and reactions from each model
oldSpeciesList, oldReactionList = loadChemkinFile(os.path.join(oldDir,'chem_annotated.inp'),
os.path.join(oldDir,'species_dictionary.txt'))
newSpeciesList, newReactionList = loadChemkinFile(os.path.join(newDir,'chem_annotated.inp'),
os.path.join(newDir,'species_dictionary.txt'))
self.oldSim = Cantera(speciesList = oldSpeciesList,
reactionList = oldReactionList,
outputDirectory = oldDir)
self.newSim = Cantera(speciesList = newSpeciesList,
reactionList = newReactionList,
outputDirectory = newDir)
# load each chemkin file into the cantera model
self.oldSim.loadChemkinModel(os.path.join(oldDir,'chem_annotated.inp'))
self.newSim.loadChemkinModel(os.path.join(newDir,'chem_annotated.inp'))
def __str__(self):
"""
Return a string representation of this test case, using its title'.
"""
return 'Observables Test Case: {0}'.format(self.title)
def generateConditions(self, reactorType, reactionTime, molFracList, Tlist=None, Plist=None, Vlist=None):
"""
Creates a list of conditions from from the lists provided.
`reactorType`: a string indicating the Cantera reactor type
`reactionTime`: ScalarQuantity object for time
`molFracList`: a list of dictionaries containing species smiles and their mole fraction values
`Tlist`: ArrayQuantity object of temperatures
`Plist`: ArrayQuantity object of pressures
`Vlist`: ArrayQuantity object of volumes
This saves all the reaction conditions into both the old and new cantera jobs.
"""
# Store the conditions in the observables test case, for bookkeeping
self.conditions = generateCanteraConditions(reactorType, reactionTime, molFracList, Tlist=Tlist, Plist=Plist, Vlist=Vlist)
# Map the mole fractions dictionaries to species objects from the old and new models
oldMolFracList = []
newMolFracList = []
for molFracCondition in molFracList:
oldCondition = {}
newCondition = {}
oldSpeciesDict = getRMGSpeciesFromSMILES(molFracCondition.keys(), self.oldSim.speciesList)
newSpeciesDict = getRMGSpeciesFromSMILES(molFracCondition.keys(), self.newSim.speciesList)
for smiles, molfrac in molFracCondition.iteritems():
if oldSpeciesDict[smiles] is None:
raise Exception('SMILES {0} was not found in the old model!'.format(smiles))
if newSpeciesDict[smiles] is None:
raise Exception('SMILES {0} was not found in the new model!'.format(smiles))
oldCondition[oldSpeciesDict[smiles]] = molfrac
newCondition[newSpeciesDict[smiles]] = molfrac
oldMolFracList.append(oldCondition)
newMolFracList.append(newCondition)
# Generate the conditions in each simulation
self.oldSim.generateConditions(reactorType, reactionTime, oldMolFracList, Tlist=Tlist, Plist=Plist, Vlist=Vlist)
self.newSim.generateConditions(reactorType, reactionTime, newMolFracList, Tlist=Tlist, Plist=Plist, Vlist=Vlist)
def compare(self, plot=False):
"""
Compare the old and new model
`plot`: if set to True, it will comparison plots of the two models comparing their species.
Returns a list of variables failed in a list of tuples in the format:
(CanteraCondition, variable label, variableOld, variableNew)
"""
# Ignore Inerts
inertList = ['[Ar]','[He]','[N#N]','[Ne]']
oldConditionData, newConditionData = self.runSimulations()
conditionsBroken=[]
variablesFailed=[]
print ''
print '{0} Comparison'.format(self)
print '================'
# Check the species profile observables
if 'species' in self.observables:
oldSpeciesDict = getRMGSpeciesFromSMILES(self.observables['species'], self.oldSim.speciesList)
newSpeciesDict = getRMGSpeciesFromSMILES(self.observables['species'], self.newSim.speciesList)
# Check state variable observables
implementedVariables = ['temperature','pressure']
if 'variable' in self.observables:
for item in self.observables['variable']:
if item.lower() not in implementedVariables:
print 'Observable variable {0} not yet implemented'.format(item)
print ''
print 'The following observables did not match:'
print ''
for i in range(len(oldConditionData)):
timeOld, dataListOld = oldConditionData[i]
timeNew, dataListNew = newConditionData[i]
# Compare species observables
if 'species' in self.observables:
for smiles in self.observables['species']:
fail = False
oldRmgSpecies = oldSpeciesDict[smiles]
newRmgSpecies = newSpeciesDict[smiles]
if oldRmgSpecies:
variableOld = next((data for data in dataListOld if data.species == oldRmgSpecies), None)
else:
print 'No RMG species found for observable species {0} in old model.'.format(smiles)
fail = True
if newRmgSpecies:
variableNew = next((data for data in dataListNew if data.species == newRmgSpecies), None)
else:
print 'No RMG species found for observable species {0} in new model.'.format(smiles)
fail = True
if fail is False:
if not curvesSimilar(timeOld.data, variableOld.data, timeNew.data, variableNew.data, 0.05):
fail = True
# Try plotting only when species are found in both models
if plot:
oldSpeciesPlot = SimulationPlot(xVar=timeOld, yVar=variableOld)
newSpeciesPlot = SimulationPlot(xVar=timeNew, yVar=variableNew)
oldSpeciesPlot.comparePlot(newSpeciesPlot,
title='Observable Species {0} Comparison'.format(smiles),
ylabel='Mole Fraction',
filename='condition_{0}_species_{1}.png'.format(i+1,smiles))
# Append to failed variables or conditions if this test failed
if fail:
if i not in conditionsBroken: conditionsBroken.append(i)
print "Observable species {0} does not match between old model {1} and \
new model {2} in condition {3:d}.".format(smiles,
variableOld.label,
variableNew.label,
i+1)
variablesFailed.append((self.conditions[i], smiles, variableOld, variableNew))
# Compare state variable observables
if 'variable' in self.observables:
for varName in self.observables['variable']:
variableOld = next((data for data in dataListOld if data.label == varName), None)
variableNew = next((data for data in dataListNew if data.label == varName), None)
if not curvesSimilar(timeOld.data, variableOld.data, timeNew.data, variableNew.data, 0.05):
if i not in conditionsBroken: conditionsBroken.append(i)
print "Observable variable {0} does not match between old model and \
new model in condition {1:d}.".format(variableOld.label, i+1)
variablesFailed.append((self.conditions[i], varName, variableOld, variableNew))
if plot:
oldVarPlot = GenericPlot(xVar=timeOld, yVar=variableOld)
newVarPlot = GenericPlot(xVar=timeNew, yVar=variableNew)
oldVarPlot.comparePlot(newSpeciesPlot,
title='Observable Variable {0} Comparison'.format(varName),
filename='condition_{0}_variable_{1}.png'.format(i+1, varName))
# Compare ignition delay observables
if 'ignitionDelay' in self.observables:
print 'Ignition delay observable comparison not implemented yet.'
print ''
print 'The following reaction conditions were broken:'
print ''
for index in conditionsBroken:
print "Condition {0:d}:".format(index+1)
print str(self.conditions[index])
print ''
return variablesFailed
def runSimulations(self):
"""
Run a selection of conditions in Cantera and return
generic data objects containing the time, pressure, temperature,
and mole fractions from the simulations.
Returns (oldConditionData, newConditionData)
where conditionData is a list of of tuples: (time, dataList) for each condition in the same order as conditions
time is a GenericData object which gives the time domain for each profile
dataList is a list of GenericData objects for the temperature, profile, and mole fraction of major species
"""
oldConditionData = self.oldSim.simulate()
newConditionData = self.newSim.simulate()
return (oldConditionData, newConditionData)
