def pressureDependence(method, temperatures, pressures, maximumGrainSize=0.0, minimumNumberOfGrains=0, interpolation=None):
from rmgpy.measure.input import getTemperaturesForModel, getPressuresForModel
from rmgpy.measure.main import MEASURE
# Setting the pressureDependence attribute to non-None enables pressure dependence
rmg.pressureDependence = MEASURE()
# Process method
rmg.pressureDependence.method = method
# Process temperatures
Tmin, Tmax, T_units, Tcount = temperatures
rmg.pressureDependence.Tmin = Quantity(Tmin, T_units)
rmg.pressureDependence.Tmax = Quantity(Tmax, T_units)
rmg.pressureDependence.Tcount = Tcount
Tlist = getTemperaturesForModel(interpolation, rmg.pressureDependence.Tmin.value, rmg.pressureDependence.Tmax.value, rmg.pressureDependence.Tcount)
rmg.pressureDependence.Tlist = Quantity(Tlist,"K")
# Process pressures
Pmin, Pmax, P_units, Pcount = pressures
rmg.pressureDependence.Pmin = Quantity(Pmin, P_units)
rmg.pressureDependence.Pmax = Quantity(Pmax, P_units)
rmg.pressureDependence.Pcount = Pcount
Plist = getPressuresForModel(interpolation, rmg.pressureDependence.Pmin.value, rmg.pressureDependence.Pmax.value, rmg.pressureDependence.Pcount)
rmg.pressureDependence.Plist = Quantity(Plist,"Pa")
# Process grain size and count
rmg.pressureDependence.grainSize = Quantity(maximumGrainSize)
rmg.pressureDependence.grainCount = minimumNumberOfGrains
# Process interpolation model
rmg.pressureDependence.model = interpolation
def saveForm(self, posted, form):
"""
Save form data into input.py file specified by the path.
"""
# Clean past history
self.rmg = RMG()
# Databases
#self.rmg.databaseDirectory = settings['database.directory']
self.rmg.thermoLibraries = []
if posted.thermo_libraries.all():
self.rmg.thermoLibraries = [
item.thermolib.encode()
for item in posted.thermo_libraries.all()
]
self.rmg.reactionLibraries = []
self.rmg.seedMechanisms = []
if posted.reaction_libraries.all():
for item in posted.reaction_libraries.all():
if not item.seedmech and not item.edge:
self.rmg.reactionLibraries.append(
(item.reactionlib.encode(), False))
elif not item.seedmech:
self.rmg.reactionLibraries.append(
(item.reactionlib.encode(), True))
else:
self.rmg.seedMechanisms.append(item.reactionlib.encode())
self.rmg.statmechLibraries = []
self.rmg.kineticsDepositories = ['training']
self.rmg.kineticsFamilies = ['!Intra_Disproportionation']
self.rmg.kineticsEstimator = 'rate rules'
# Species
self.rmg.initialSpecies = []
speciesDict = {}
initialMoleFractions = {}
self.rmg.reactionModel = CoreEdgeReactionModel()
for item in posted.reactor_species.all():
structure = Molecule().fromAdjacencyList(item.adjlist.encode())
spec, isNew = self.rmg.reactionModel.makeNewSpecies(
structure,
label=item.name.encode(),
reactive=False if item.inert else True)
self.rmg.initialSpecies.append(spec)
speciesDict[item.name.encode()] = spec
initialMoleFractions[spec] = item.molefrac
# Reactor systems
self.rmg.reactionSystems = []
for item in posted.reactor_systems.all():
T = Quantity(item.temperature, item.temperature_units.encode())
P = Quantity(item.pressure, item.pressure_units.encode())
termination = []
if item.conversion:
termination.append(
TerminationConversion(speciesDict[item.species.encode()],
item.conversion))
termination.append(
TerminationTime(
Quantity(item.terminationtime, item.time_units.encode())))
system = SimpleReactor(T, P, initialMoleFractions, termination)
self.rmg.reactionSystems.append(system)
# Simulator tolerances
self.rmg.absoluteTolerance = form.cleaned_data['simulator_atol']
self.rmg.relativeTolerance = form.cleaned_data['simulator_rtol']
self.rmg.fluxToleranceKeepInEdge = form.cleaned_data[
'toleranceKeepInEdge']
self.rmg.fluxToleranceMoveToCore = form.cleaned_data[
'toleranceMoveToCore']
self.rmg.fluxToleranceInterrupt = form.cleaned_data[
'toleranceInterruptSimulation']
self.rmg.maximumEdgeSpecies = form.cleaned_data['maximumEdgeSpecies']
# Pressure Dependence
pdep = form.cleaned_data['pdep'].encode()
if pdep != 'off':
self.rmg.pressureDependence = MEASURE()
self.rmg.pressureDependence.method = pdep
# Temperature and pressure range
interpolation = (form.cleaned_data['interpolation'].encode(),
form.cleaned_data['temp_basis'],
form.cleaned_data['p_basis'])
self.rmg.pressureDependence.Tmin = Quantity(
form.cleaned_data['temp_low'],
form.cleaned_data['temprange_units'].encode())
self.rmg.pressureDependence.Tmax = Quantity(
form.cleaned_data['temp_high'],
form.cleaned_data['temprange_units'].encode())
self.rmg.pressureDependence.Tcount = form.cleaned_data[
'temp_interp']
Tlist = getTemperaturesForModel(
interpolation, self.rmg.pressureDependence.Tmin.value,
self.rmg.pressureDependence.Tmax.value,
self.rmg.pressureDependence.Tcount)
self.rmg.pressureDependence.Tlist = Quantity(Tlist, "K")
self.rmg.pressureDependence.Pmin = Quantity(
form.cleaned_data['p_low'],
form.cleaned_data['prange_units'].encode())
self.rmg.pressureDependence.Pmax = Quantity(
form.cleaned_data['p_high'],
form.cleaned_data['prange_units'].encode())
self.rmg.pressureDependence.Pcount = form.cleaned_data['p_interp']
Plist = getPressuresForModel(
interpolation, self.rmg.pressureDependence.Pmin.value,
self.rmg.pressureDependence.Pmax.value,
self.rmg.pressureDependence.Pcount)
self.rmg.pressureDependence.Plist = Quantity(Plist, "Pa")
# Process grain size and count
self.rmg.pressureDependence.grainSize = Quantity(
form.cleaned_data['maximumGrainSize'],
form.cleaned_data['grainsize_units'].encode())
self.rmg.pressureDependence.grainCount = form.cleaned_data[
'minimumNumberOfGrains']
# Process interpolation model
self.rmg.pressureDependence.model = interpolation
# Additional Options
self.rmg.units = 'si'
self.rmg.saveRestartPeriod = Quantity(
form.cleaned_data['saveRestartPeriod'],
form.cleaned_data['saveRestartPeriodUnits'].encode(
)) if form.cleaned_data['saveRestartPeriod'] else None
self.rmg.drawMolecules = form.cleaned_data['drawMolecules']
self.rmg.generatePlots = form.cleaned_data['generatePlots']
self.rmg.saveConcentrationProfiles = form.cleaned_data[
'saveConcentrationProfiles']
# Save the input.py file
self.rmg.saveInput(self.savepath)
def saveForm(self, posted, form):
"""
Save form data into input.py file specified by the path.
"""
# Clean past history
self.rmg = RMG()
# Databases
#self.rmg.databaseDirectory = settings['database.directory']
self.rmg.thermoLibraries = []
if posted.thermo_libraries.all():
self.rmg.thermoLibraries = [item.thermolib.encode() for item in posted.thermo_libraries.all()]
self.rmg.reactionLibraries = []
self.rmg.seedMechanisms = []
if posted.reaction_libraries.all():
for item in posted.reaction_libraries.all():
if not item.seedmech and not item.edge:
self.rmg.reactionLibraries.append((item.reactionlib.encode(), False))
elif not item.seedmech:
self.rmg.reactionLibraries.append((item.reactionlib.encode(), True))
else:
self.rmg.seedMechanisms.append(item.reactionlib.encode())
self.rmg.statmechLibraries = []
self.rmg.kineticsDepositories = ['training']
self.rmg.kineticsFamilies = ['!Intra_Disproportionation']
self.rmg.kineticsEstimator = 'rate rules'
# Species
self.rmg.initialSpecies = []
speciesDict = {}
initialMoleFractions = {}
self.rmg.reactionModel = CoreEdgeReactionModel()
for item in posted.reactor_species.all():
structure = Molecule().fromAdjacencyList(item.adjlist.encode())
spec, isNew = self.rmg.reactionModel.makeNewSpecies(structure, label = item.name.encode(), reactive = False if item.inert else True)
self.rmg.initialSpecies.append(spec)
speciesDict[item.name.encode()] = spec
initialMoleFractions[spec] = item.molefrac
# Reactor systems
self.rmg.reactionSystems = []
for item in posted.reactor_systems.all():
T = Quantity(item.temperature, item.temperature_units.encode())
P = Quantity(item.pressure, item.pressure_units.encode())
termination = []
if item.conversion:
termination.append(TerminationConversion(speciesDict[item.species.encode()], item.conversion))
termination.append(TerminationTime(Quantity(item.terminationtime, item.time_units.encode())))
system = SimpleReactor(T, P, initialMoleFractions, termination)
self.rmg.reactionSystems.append(system)
# Simulator tolerances
self.rmg.absoluteTolerance = form.cleaned_data['simulator_atol']
self.rmg.relativeTolerance = form.cleaned_data['simulator_rtol']
self.rmg.fluxToleranceKeepInEdge = form.cleaned_data['toleranceKeepInEdge']
self.rmg.fluxToleranceMoveToCore = form.cleaned_data['toleranceMoveToCore']
self.rmg.fluxToleranceInterrupt = form.cleaned_data['toleranceInterruptSimulation']
self.rmg.maximumEdgeSpecies = form.cleaned_data['maximumEdgeSpecies']
# Pressure Dependence
pdep = form.cleaned_data['pdep'].encode()
if pdep != 'off':
self.rmg.pressureDependence = MEASURE()
self.rmg.pressureDependence.method = pdep
# Temperature and pressure range
interpolation = (form.cleaned_data['interpolation'].encode(), form.cleaned_data['temp_basis'], form.cleaned_data['p_basis'])
self.rmg.pressureDependence.Tmin = Quantity(form.cleaned_data['temp_low'], form.cleaned_data['temprange_units'].encode())
self.rmg.pressureDependence.Tmax = Quantity(form.cleaned_data['temp_high'], form.cleaned_data['temprange_units'].encode())
self.rmg.pressureDependence.Tcount = form.cleaned_data['temp_interp']
Tlist = getTemperaturesForModel(interpolation, self.rmg.pressureDependence.Tmin.value, self.rmg.pressureDependence.Tmax.value, self.rmg.pressureDependence.Tcount)
self.rmg.pressureDependence.Tlist = Quantity(Tlist,"K")
self.rmg.pressureDependence.Pmin = Quantity(form.cleaned_data['p_low'], form.cleaned_data['prange_units'].encode())
self.rmg.pressureDependence.Pmax = Quantity(form.cleaned_data['p_high'], form.cleaned_data['prange_units'].encode())
self.rmg.pressureDependence.Pcount = form.cleaned_data['p_interp']
Plist = getPressuresForModel(interpolation, self.rmg.pressureDependence.Pmin.value, self.rmg.pressureDependence.Pmax.value, self.rmg.pressureDependence.Pcount)
self.rmg.pressureDependence.Plist = Quantity(Plist,"Pa")
# Process grain size and count
self.rmg.pressureDependence.grainSize = Quantity(form.cleaned_data['maximumGrainSize'], form.cleaned_data['grainsize_units'].encode())
self.rmg.pressureDependence.grainCount = form.cleaned_data['minimumNumberOfGrains']
# Process interpolation model
self.rmg.pressureDependence.model = interpolation
# Additional Options
self.rmg.units = 'si'
self.rmg.saveRestartPeriod = Quantity(form.cleaned_data['saveRestartPeriod'], form.cleaned_data['saveRestartPeriodUnits'].encode()) if form.cleaned_data['saveRestartPeriod'] else None
self.rmg.drawMolecules = form.cleaned_data['drawMolecules']
self.rmg.generatePlots = form.cleaned_data['generatePlots']
self.rmg.saveConcentrationProfiles = form.cleaned_data['saveConcentrationProfiles']
# Save the input.py file
self.rmg.saveInput(self.savepath)
