[ck2cti] Fix parsing third-body reactions with no efficiencies
This commit is contained in:
Ray Speth
parent
f7fc700c8c
commit
1b9d23c120
1 changed files with 180 additions and 185 deletions
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@ -1124,196 +1124,191 @@ class Parser(object):
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parser=self
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)
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if len(lines) == 1:
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# If there's only one line then we know to use the kinetics as-is
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reaction.kinetics = arrhenius
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else:
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# There's more kinetics information to be read
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arrheniusLow = None
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arrheniusHigh = None
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falloff = None
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chebyshev = None
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pdepArrhenius = None
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efficiencies = {}
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chebyshevCoeffs = []
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revReaction = None
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arrheniusLow = None
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arrheniusHigh = None
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falloff = None
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chebyshev = None
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pdepArrhenius = None
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efficiencies = {}
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chebyshevCoeffs = []
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revReaction = None
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# Note that the subsequent lines could be in any order
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for line in lines[1:]:
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tokens = line.split('/')
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if 'dup' in line.lower():
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# Duplicate reaction
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reaction.duplicate = True
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# Note that the subsequent lines could be in any order
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for line in lines[1:]:
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tokens = line.split('/')
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if 'dup' in line.lower():
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# Duplicate reaction
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reaction.duplicate = True
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elif 'low' in line.lower():
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# Low-pressure-limit Arrhenius parameters for "falloff" reaction
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tokens = tokens[1].split()
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arrheniusLow = Arrhenius(
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A=(float(tokens[0].strip()),klow_units),
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n=float(tokens[1].strip()),
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Ea=(float(tokens[2].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)
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elif 'high' in line.lower():
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# High-pressure-limit Arrhenius parameters for "chemically
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# activated" reaction
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tokens = tokens[1].split()
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arrheniusHigh = Arrhenius(
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A=(float(tokens[0].strip()),kunits),
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n=float(tokens[1].strip()),
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Ea=(float(tokens[2].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)
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# Need to fix units on the base reaction:
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arrhenius.A = (arrhenius.A[0], klow_units)
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elif 'rev' in line.lower():
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reaction.reversible = False
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# Create a reaction proceeding in the opposite direction
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revReaction = Reaction(reactants=reaction.products,
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products=reaction.reactants,
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thirdBody=reaction.thirdBody,
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reversible=False)
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tokens = tokens[1].split()
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revReaction.kinetics = Arrhenius(
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A=(float(tokens[0].strip()),klow_units),
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n=float(tokens[1].strip()),
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Ea=(float(tokens[2].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)
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if thirdBody:
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revReaction.kinetics = ThirdBody(
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arrheniusHigh=revReaction.kinetics,
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parser=self)
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elif 'ford' in line.lower():
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tokens = tokens[1].split()
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reaction.fwdOrders[tokens[0].strip()] = tokens[1].strip()
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elif 'troe' in line.lower():
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# Troe falloff parameters
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tokens = tokens[1].split()
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alpha = float(tokens[0].strip())
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T3 = float(tokens[1].strip())
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T1 = float(tokens[2].strip())
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try:
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T2 = float(tokens[3].strip())
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except (IndexError, ValueError):
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T2 = None
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falloff = Troe(
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alpha=(alpha,''),
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T3=(T3,"K"),
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T1=(T1,"K"),
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T2=(T2,"K") if T2 is not None else None,
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)
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elif 'sri' in line.lower():
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# SRI falloff parameters
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tokens = tokens[1].split()
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A = float(tokens[0].strip())
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B = float(tokens[1].strip())
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C = float(tokens[2].strip())
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try:
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D = float(tokens[3].strip())
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E = float(tokens[4].strip())
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except (IndexError, ValueError):
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D = None
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E = None
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if D is None or E is None:
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falloff = Sri(A=A, B=B, C=C)
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else:
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falloff = Sri(A=A, B=B, C=C, D=D, E=E)
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elif 'cheb' in line.lower():
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# Chebyshev parameters
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if chebyshev is None:
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chebyshev = Chebyshev()
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tokens = [t.strip() for t in tokens]
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if 'TCHEB' in line:
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index = tokens.index('TCHEB')
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tokens2 = tokens[index+1].split()
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chebyshev.Tmin = float(tokens2[0].strip())
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chebyshev.Tmax = float(tokens2[1].strip())
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if 'PCHEB' in line:
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index = tokens.index('PCHEB')
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tokens2 = tokens[index+1].split()
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chebyshev.Pmin = (float(tokens2[0].strip()), 'atm')
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chebyshev.Pmax = (float(tokens2[1].strip()), 'atm')
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if 'TCHEB' in line or 'PCHEB' in line:
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pass
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elif chebyshev.degreeT == 0 or chebyshev.degreeP == 0:
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tokens2 = tokens[1].split()
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chebyshev.degreeT = int(float(tokens2[0].strip()))
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chebyshev.degreeP = int(float(tokens2[1].strip()))
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chebyshev.coeffs = np.zeros((chebyshev.degreeT,chebyshev.degreeP), np.float64)
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else:
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tokens2 = tokens[1].split()
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chebyshevCoeffs.extend([float(t.strip()) for t in tokens2])
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elif 'plog' in line.lower():
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# Pressure-dependent Arrhenius parameters
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if pdepArrhenius is None:
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pdepArrhenius = []
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tokens = tokens[1].split()
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pdepArrhenius.append([float(tokens[0].strip()), Arrhenius(
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A=(float(tokens[1].strip()),kunits),
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n=float(tokens[2].strip()),
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Ea=(float(tokens[3].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)])
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else:
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# Assume a list of collider efficiencies
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for collider, efficiency in zip(tokens[0::2], tokens[1::2]):
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efficiencies[collider.strip()] = float(efficiency.strip())
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# Decide which kinetics to keep and store them on the reaction object
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# Only one of these should be true at a time!
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if chebyshev is not None:
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if chebyshev.Tmin is None or chebyshev.Tmax is None:
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raise InputParseError('Missing TCHEB line for reaction {0}'.format(reaction))
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if chebyshev.Pmin is None or chebyshev.Pmax is None:
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raise InputParseError('Missing PCHEB line for reaction {0}'.format(reaction))
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index = 0
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for t in range(chebyshev.degreeT):
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for p in range(chebyshev.degreeP):
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chebyshev.coeffs[t,p] = chebyshevCoeffs[index]
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index += 1
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reaction.kinetics = chebyshev
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elif pdepArrhenius is not None:
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reaction.kinetics = PDepArrhenius(
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pressures=([P for P, arrh in pdepArrhenius],"atm"),
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arrhenius=[arrh for P, arrh in pdepArrhenius],
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elif 'low' in line.lower():
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# Low-pressure-limit Arrhenius parameters for "falloff" reaction
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tokens = tokens[1].split()
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arrheniusLow = Arrhenius(
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A=(float(tokens[0].strip()),klow_units),
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n=float(tokens[1].strip()),
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Ea=(float(tokens[2].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)
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elif arrheniusLow is not None:
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reaction.kinetics = Falloff(arrheniusHigh=arrhenius,
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arrheniusLow=arrheniusLow,
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F=falloff,
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parser=self,
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efficiencies=efficiencies)
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elif arrheniusHigh is not None:
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reaction.kinetics = ChemicallyActivated(arrheniusHigh=arrheniusHigh,
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arrheniusLow=arrhenius,
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F=falloff,
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parser=self,
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efficiencies=efficiencies)
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elif thirdBody:
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reaction.kinetics = ThirdBody(arrheniusHigh=arrhenius,
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parser=self,
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efficiencies=efficiencies)
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else:
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reaction.kinetics = arrhenius
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if revReaction:
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revReaction.duplicate = reaction.duplicate
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revReaction.kinetics.efficiencies = reaction.kinetics.efficiencies
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elif 'high' in line.lower():
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# High-pressure-limit Arrhenius parameters for "chemically
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# activated" reaction
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tokens = tokens[1].split()
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arrheniusHigh = Arrhenius(
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A=(float(tokens[0].strip()),kunits),
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n=float(tokens[1].strip()),
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Ea=(float(tokens[2].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)
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# Need to fix units on the base reaction:
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arrhenius.A = (arrhenius.A[0], klow_units)
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elif 'rev' in line.lower():
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reaction.reversible = False
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# Create a reaction proceeding in the opposite direction
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revReaction = Reaction(reactants=reaction.products,
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products=reaction.reactants,
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thirdBody=reaction.thirdBody,
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reversible=False)
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tokens = tokens[1].split()
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revReaction.kinetics = Arrhenius(
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A=(float(tokens[0].strip()),klow_units),
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n=float(tokens[1].strip()),
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Ea=(float(tokens[2].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)
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if thirdBody:
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revReaction.kinetics = ThirdBody(
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arrheniusHigh=revReaction.kinetics,
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parser=self)
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elif 'ford' in line.lower():
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tokens = tokens[1].split()
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reaction.fwdOrders[tokens[0].strip()] = tokens[1].strip()
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elif 'troe' in line.lower():
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# Troe falloff parameters
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tokens = tokens[1].split()
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alpha = float(tokens[0].strip())
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T3 = float(tokens[1].strip())
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T1 = float(tokens[2].strip())
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try:
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T2 = float(tokens[3].strip())
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except (IndexError, ValueError):
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T2 = None
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falloff = Troe(
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alpha=(alpha,''),
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T3=(T3,"K"),
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T1=(T1,"K"),
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T2=(T2,"K") if T2 is not None else None,
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)
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elif 'sri' in line.lower():
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# SRI falloff parameters
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tokens = tokens[1].split()
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A = float(tokens[0].strip())
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B = float(tokens[1].strip())
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C = float(tokens[2].strip())
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try:
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D = float(tokens[3].strip())
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E = float(tokens[4].strip())
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except (IndexError, ValueError):
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D = None
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E = None
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if D is None or E is None:
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falloff = Sri(A=A, B=B, C=C)
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else:
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falloff = Sri(A=A, B=B, C=C, D=D, E=E)
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elif 'cheb' in line.lower():
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# Chebyshev parameters
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if chebyshev is None:
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chebyshev = Chebyshev()
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tokens = [t.strip() for t in tokens]
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if 'TCHEB' in line:
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index = tokens.index('TCHEB')
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tokens2 = tokens[index+1].split()
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chebyshev.Tmin = float(tokens2[0].strip())
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chebyshev.Tmax = float(tokens2[1].strip())
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if 'PCHEB' in line:
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index = tokens.index('PCHEB')
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tokens2 = tokens[index+1].split()
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chebyshev.Pmin = (float(tokens2[0].strip()), 'atm')
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chebyshev.Pmax = (float(tokens2[1].strip()), 'atm')
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if 'TCHEB' in line or 'PCHEB' in line:
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pass
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elif chebyshev.degreeT == 0 or chebyshev.degreeP == 0:
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tokens2 = tokens[1].split()
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chebyshev.degreeT = int(float(tokens2[0].strip()))
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chebyshev.degreeP = int(float(tokens2[1].strip()))
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chebyshev.coeffs = np.zeros((chebyshev.degreeT,chebyshev.degreeP), np.float64)
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else:
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tokens2 = tokens[1].split()
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chebyshevCoeffs.extend([float(t.strip()) for t in tokens2])
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elif 'plog' in line.lower():
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# Pressure-dependent Arrhenius parameters
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if pdepArrhenius is None:
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pdepArrhenius = []
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tokens = tokens[1].split()
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pdepArrhenius.append([float(tokens[0].strip()), Arrhenius(
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A=(float(tokens[1].strip()),kunits),
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n=float(tokens[2].strip()),
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Ea=(float(tokens[3].strip()),energy_units),
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T0=(1,"K"),
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parser=self
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)])
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else:
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# Assume a list of collider efficiencies
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for collider, efficiency in zip(tokens[0::2], tokens[1::2]):
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efficiencies[collider.strip()] = float(efficiency.strip())
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# Decide which kinetics to keep and store them on the reaction object
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# Only one of these should be true at a time!
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if chebyshev is not None:
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if chebyshev.Tmin is None or chebyshev.Tmax is None:
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raise InputParseError('Missing TCHEB line for reaction {0}'.format(reaction))
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if chebyshev.Pmin is None or chebyshev.Pmax is None:
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raise InputParseError('Missing PCHEB line for reaction {0}'.format(reaction))
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index = 0
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for t in range(chebyshev.degreeT):
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for p in range(chebyshev.degreeP):
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chebyshev.coeffs[t,p] = chebyshevCoeffs[index]
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index += 1
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reaction.kinetics = chebyshev
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elif pdepArrhenius is not None:
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reaction.kinetics = PDepArrhenius(
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pressures=([P for P, arrh in pdepArrhenius],"atm"),
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arrhenius=[arrh for P, arrh in pdepArrhenius],
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parser=self
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)
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elif arrheniusLow is not None:
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reaction.kinetics = Falloff(arrheniusHigh=arrhenius,
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arrheniusLow=arrheniusLow,
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F=falloff,
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parser=self,
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efficiencies=efficiencies)
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elif arrheniusHigh is not None:
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reaction.kinetics = ChemicallyActivated(arrheniusHigh=arrheniusHigh,
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arrheniusLow=arrhenius,
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F=falloff,
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parser=self,
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efficiencies=efficiencies)
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elif thirdBody:
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reaction.kinetics = ThirdBody(arrheniusHigh=arrhenius,
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parser=self,
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efficiencies=efficiencies)
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else:
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reaction.kinetics = arrhenius
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if revReaction:
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revReaction.duplicate = reaction.duplicate
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revReaction.kinetics.efficiencies = reaction.kinetics.efficiencies
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return reaction, revReaction
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