database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],
    seedMechanisms = [],
    kineticsDepositories = ['training'],
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# List of species
species(
    label='ethane',
    reactive=True,
    structure=SMILES("CC"),
)

# Reaction systems
simpleReactor(
    temperature=(1350,'K'),
    pressure=(1.0,'bar'),
    initialMoleFractions={
        "ethane": 1.0,
    },
    terminationConversion={
        'ethane': 0.9,
    },
    terminationTime=(1e6,'s'),
    sensitivity=['ethane'],
    sensitivityThreshold=0.01,
)

simulator(
    atol=1e-16,
    rtol=1e-8,
)

model(
    toleranceKeepInEdge=0.0,
    toleranceMoveToCore=0.1,
    toleranceInterruptSimulation=0.1,
    maximumEdgeSpecies=100000
)

options(
    units='si',
    saveRestartPeriod=None,
    saveConcentrationProfiles=True,
    drawMolecules=False,
    generatePlots=False,
)

database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],
    seedMechanisms = [],
    kineticsDepositories = ['training'],
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# Constraints on generated species
generatedSpeciesConstraints(
    maximumRadicalElectrons = 2,
)

# List of species
species(
    label='ethane',
    multiplicity = 1,
    reactive=True,
    structure=SMILES("CC"),
)

# Reaction systems
simpleReactor(
    temperature=(1350,'K'),
    pressure=(1.0,'bar'),
    initialMoleFractions={
        "ethane": 1.0,
    },
    terminationConversion={
        'ethane': 0.9,
    },
    terminationTime=(1e6,'s'),
    sensitivity=['ethane'],
    sensitivityThreshold=0.01,
)

simulator(
    atol=1e-16,
    rtol=1e-8,
)

model(
    toleranceKeepInEdge=0.0,
    toleranceMoveToCore=0.1,
    toleranceInterruptSimulation=0.1,
    maximumEdgeSpecies=100000
)

options(
    units='si',
    saveRestartPeriod=None,
    saveConcentrationProfiles=True,
    drawMolecules=False,
    generatePlots=False,
)

Update RMG example minimal_sensitivity with multiplicity label
Update RMG example minimal_sensitivity with multiplicity label

  database(
      thermoLibraries = ['primaryThermoLibrary'],
      reactionLibraries = [],
      seedMechanisms = [],
      kineticsDepositories = ['training'],
      kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
      kineticsEstimator = 'rate rules',
  )
  
+ # Constraints on generated species
+ generatedSpeciesConstraints(
+     maximumRadicalElectrons = 2,
+ )
+ 
  # List of species
  species(
      label='ethane',
+     multiplicity = 1,
      reactive=True,
      structure=SMILES("CC"),
  )
  
  # Reaction systems
  simpleReactor(
      temperature=(1350,'K'),
      pressure=(1.0,'bar'),
      initialMoleFractions={
          "ethane": 1.0,
      },
      terminationConversion={
          'ethane': 0.9,
      },
      terminationTime=(1e6,'s'),
      sensitivity=['ethane'],
      sensitivityThreshold=0.01,
  )
  
  simulator(
      atol=1e-16,
      rtol=1e-8,
  )
  
  model(
      toleranceKeepInEdge=0.0,
      toleranceMoveToCore=0.1,
      toleranceInterruptSimulation=0.1,
      maximumEdgeSpecies=100000
  )
  
  options(
      units='si',
      saveRestartPeriod=None,
      saveConcentrationProfiles=True,
      drawMolecules=False,
      generatePlots=False,
  )
  
Update RMG example minimal_sensitivity with multiplicity label
## Code Before:
database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],
    seedMechanisms = [],
    kineticsDepositories = ['training'],
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# List of species
species(
    label='ethane',
    reactive=True,
    structure=SMILES("CC"),
)

# Reaction systems
simpleReactor(
    temperature=(1350,'K'),
    pressure=(1.0,'bar'),
    initialMoleFractions={
        "ethane": 1.0,
    },
    terminationConversion={
        'ethane': 0.9,
    },
    terminationTime=(1e6,'s'),
    sensitivity=['ethane'],
    sensitivityThreshold=0.01,
)

simulator(
    atol=1e-16,
    rtol=1e-8,
)

model(
    toleranceKeepInEdge=0.0,
    toleranceMoveToCore=0.1,
    toleranceInterruptSimulation=0.1,
    maximumEdgeSpecies=100000
)

options(
    units='si',
    saveRestartPeriod=None,
    saveConcentrationProfiles=True,
    drawMolecules=False,
    generatePlots=False,
)

## Instruction:
Update RMG example minimal_sensitivity with multiplicity label
## Code After:
database(
    thermoLibraries = ['primaryThermoLibrary'],
    reactionLibraries = [],
    seedMechanisms = [],
    kineticsDepositories = ['training'],
    kineticsFamilies = ['!Intra_Disproportionation','!Substitution_O'],
    kineticsEstimator = 'rate rules',
)

# Constraints on generated species
generatedSpeciesConstraints(
    maximumRadicalElectrons = 2,
)

# List of species
species(
    label='ethane',
    multiplicity = 1,
    reactive=True,
    structure=SMILES("CC"),
)

# Reaction systems
simpleReactor(
    temperature=(1350,'K'),
    pressure=(1.0,'bar'),
    initialMoleFractions={
        "ethane": 1.0,
    },
    terminationConversion={
        'ethane': 0.9,
    },
    terminationTime=(1e6,'s'),
    sensitivity=['ethane'],
    sensitivityThreshold=0.01,
)

simulator(
    atol=1e-16,
    rtol=1e-8,
)

model(
    toleranceKeepInEdge=0.0,
    toleranceMoveToCore=0.1,
    toleranceInterruptSimulation=0.1,
    maximumEdgeSpecies=100000
)

options(
    units='si',
    saveRestartPeriod=None,
    saveConcentrationProfiles=True,
    drawMolecules=False,
    generatePlots=False,
)
