Пример #1
0
 assert data[0].lower() == 'singleexpdown'
 assert data[1] == 'J/mol'
 network.collisionModel = SingleExponentialDownModel(alpha0=float(data[2]), T0=298, n=0.0)
 
 # Read bath gas parameters
 bathGas = Species()
 bathGas.molecularWeight = float(readMeaningfulLine(f).split()[1]) / 1000.0
 bathGas.lennardJones = LennardJones(sigma=float(readMeaningfulLine(f).split()[1]), epsilon=float(readMeaningfulLine(f).split()[1]))
 
 # Read species data
 Nspec = int(readMeaningfulLine(f))
 speciesDict = {}
 for i in range(Nspec):
     spec = Species()
     # Read species label
     spec.label = readMeaningfulLine(f)
     speciesDict[spec.label] = spec
     if spec.label in moleculeDict:
         spec.molecule = [moleculeDict[spec.label]]
     # Read species E0
     data = readMeaningfulLine(f).split()
     assert data[0] == 'J/mol'
     spec.E0 = float(data[1])
     # Read and ignore species thermo data
     for j in range(10):
         data = readMeaningfulLine(f)
     # Read species collision parameters
     spec.molecularWeight = float(readMeaningfulLine(f).split()[1]) / 1000.0
     spec.lennardJones = LennardJones(sigma=float(readMeaningfulLine(f).split()[1]), epsilon=float(readMeaningfulLine(f).split()[1]))
     # Read species frequencies
     spec.states = StatesModel()