From 990f99579650b28a5895523fea43b394b0740cf6 Mon Sep 17 00:00:00 2001 From: "Bryan W. Weber" Date: Mon, 21 Nov 2016 10:08:05 -0500 Subject: [PATCH] [ck2cti] Minor spacing updates to improve legibility --- interfaces/cython/cantera/ck2cti.py | 79 ++++++++++++++--------------- 1 file changed, 39 insertions(+), 40 deletions(-) diff --git a/interfaces/cython/cantera/ck2cti.py b/interfaces/cython/cantera/ck2cti.py index 0c929bed3..f945a2cd4 100644 --- a/interfaces/cython/cantera/ck2cti.py +++ b/interfaces/cython/cantera/ck2cti.py @@ -269,7 +269,7 @@ class Reaction(object): def _coeff_string(self, coeffs): L = [] - for stoichiometry,species in coeffs: + for stoichiometry, species in coeffs: if stoichiometry != 1: L.append('{0} {1}'.format(stoichiometry, species)) else: @@ -369,7 +369,7 @@ class KineticsModel(object): def efficiencyString(self): return ' '.join('{0}:{1}'.format(mol, eff) - for mol,eff in self.efficiencies.items()) + for mol, eff in self.efficiencies.items()) class KineticsData(KineticsModel): @@ -489,7 +489,6 @@ class SurfaceArrhenius(Arrhenius): return s.rstrip()[:-1] + '])' - def to_cti(self, reactantstr, arrow, productstr, indent=0): rxnstring = reactantstr + arrow + productstr return 'surface_reaction({0!r},{1})'.format(rxnstring, self.rateStr()) @@ -533,7 +532,7 @@ class PDepArrhenius(KineticsModel): lines = ['pdep_arrhenius({0!r},'.format(rxnstring)] prefix = ' '*(indent+15) template = '[({0}, {1!r}), {2.A[0]:e}, {2.b}, {2.Ea[0]}],' - for pressure,arrhenius in zip(self.pressures[0], self.arrhenius): + for pressure, arrhenius in zip(self.pressures[0], self.arrhenius): lines.append(prefix + template.format(pressure, self.pressures[1], arrhenius)) @@ -901,11 +900,12 @@ def get_index(seq, value): if isinstance(seq, string_types): seq = seq.split() value = value.lower().strip() - for i,item in enumerate(seq): + for i, item in enumerate(seq): if item.lower() == value: return i return None + def contains(seq, value): if isinstance(seq, string_types): return value.lower() in seq.lower() @@ -924,17 +924,17 @@ class Surface(object): class Parser(object): def __init__(self): self.processed_units = False - self.energy_units = 'cal/mol' # for the current REACTIONS section - self.output_energy_units = 'cal/mol' # for the output file - self.quantity_units = 'mol' # for the current REACTIONS section - self.output_quantity_units = 'mol' # for the output file + self.energy_units = 'cal/mol' # for the current REACTIONS section + self.output_energy_units = 'cal/mol' # for the output file + self.quantity_units = 'mol' # for the current REACTIONS section + self.output_quantity_units = 'mol' # for the output file self.motz_wise = None self.warning_as_error = True self.elements = [] - self.element_weights = {} # for custom elements only - self.speciesList = [] # bulk species only - self.speciesDict = {} # bulk and surface species + self.element_weights = {} # for custom elements only + self.speciesList = [] # bulk species only + self.speciesDict = {} # bulk and surface species self.surfaces = [] self.reactions = [] self.finalReactionComment = '' @@ -1041,7 +1041,6 @@ class Parser(object): raise InputParseError("Error parsing elemental composition for " "species '{0}'".format(species)) - # Extract the NASA polynomial coefficients # Remember that the high-T polynomial comes first! Tmin = fortFloat(lines[0][45:55]) @@ -1064,8 +1063,6 @@ class Parser(object): elif all(c == 0 for c in coeffs_high) and Tmax == Tint: coeffs_high = coeffs_low - - # Construct and return the thermodynamics model thermo = MultiNASA( polynomials=[ @@ -1130,7 +1127,7 @@ class Parser(object): # reaction string. Checking this character is necessary to correctly # identify species with names ending in '+' or '='. self.species_tokens = set() - for next_char in ('<','=','(','+','\n'): + for next_char in ('<', '=', '(', '+', '\n'): self.species_tokens.update(k + next_char for k in self.speciesDict) self.other_tokens = {'M': 'third-body', 'm': 'third-body', '(+M)': 'falloff3b', '(+m)': 'falloff3b', @@ -1217,17 +1214,17 @@ class Parser(object): products = [] stoichiometry = 1 lhs = True - for token,kind in [v for k,v in sorted(locs.items())]: + for token, kind in [v for k,v in sorted(locs.items())]: if kind == 'equal': reversible = token in ('<=>', '=') lhs = False elif kind == 'coeff': stoichiometry = token elif lhs: - reactants.append((stoichiometry,token,kind)) + reactants.append((stoichiometry, token, kind)) stoichiometry = 1 else: - products.append((stoichiometry,token,kind)) + products.append((stoichiometry, token, kind)) stoichiometry = 1 if lhs is True: @@ -1240,7 +1237,7 @@ class Parser(object): falloff3b = None thirdBody = False # simple third body reaction (non-falloff) photon = False - for stoichiometry,species,kind in expression: + for stoichiometry, species, kind in expression: if kind == 'third-body': thirdBody = True elif kind == 'falloff3b': @@ -1289,7 +1286,7 @@ class Parser(object): # The rest of the first line contains Arrhenius parameters reaction_type = SurfaceArrhenius if surface else Arrhenius arrhenius = reaction_type( - A=(A,kunits), + A=(A, kunits), b=b, Ea=(Ea, energy_units), T0=(1,"K"), @@ -1326,9 +1323,9 @@ class Parser(object): # Low-pressure-limit Arrhenius parameters for "falloff" reaction tokens = tokens[1].split() arrheniusLow = Arrhenius( - A=(float(tokens[0].strip()),klow_units), + A=(float(tokens[0].strip()), klow_units), b=float(tokens[1].strip()), - Ea=(float(tokens[2].strip()),energy_units), + Ea=(float(tokens[2].strip()), energy_units), T0=(1,"K"), parser=self ) @@ -1338,9 +1335,9 @@ class Parser(object): # activated" reaction tokens = tokens[1].split() arrheniusHigh = Arrhenius( - A=(float(tokens[0].strip()),kunits), + A=(float(tokens[0].strip()), kunits), b=float(tokens[1].strip()), - Ea=(float(tokens[2].strip()),energy_units), + Ea=(float(tokens[2].strip()), energy_units), T0=(1,"K"), parser=self ) @@ -1357,9 +1354,9 @@ class Parser(object): reversible=False) tokens = tokens[1].split() revReaction.kinetics = Arrhenius( - A=(float(tokens[0].strip()),klow_units), + A=(float(tokens[0].strip()), klow_units), b=float(tokens[1].strip()), - Ea=(float(tokens[2].strip()),energy_units), + Ea=(float(tokens[2].strip()), energy_units), T0=(1,"K"), parser=self ) @@ -1433,7 +1430,7 @@ class Parser(object): tokens2 = tokens[1].split() chebyshev.degreeT = int(float(tokens2[0].strip())) chebyshev.degreeP = int(float(tokens2[1].strip())) - chebyshev.coeffs = np.zeros((chebyshev.degreeT,chebyshev.degreeP), np.float64) + chebyshev.coeffs = np.zeros((chebyshev.degreeT, chebyshev.degreeP), np.float64) chebyshevCoeffs.extend([float(t.strip()) for t in tokens2[2:]]) else: tokens2 = tokens[1].split() @@ -1445,9 +1442,9 @@ class Parser(object): pdepArrhenius = [] tokens = tokens[1].split() pdepArrhenius.append([float(tokens[0].strip()), Arrhenius( - A=(float(tokens[1].strip()),kunits), + A=(float(tokens[1].strip()), kunits), b=float(tokens[2].strip()), - Ea=(float(tokens[3].strip()),energy_units), + Ea=(float(tokens[3].strip()), energy_units), T0=(1,"K"), parser=self )]) @@ -1471,7 +1468,7 @@ class Parser(object): reaction.kinetics = chebyshev elif pdepArrhenius is not None: reaction.kinetics = PDepArrhenius( - pressures=([P for P, arrh in pdepArrhenius],"atm"), + pressures=([P for P, arrh in pdepArrhenius], "atm"), arrhenius=[arrh for P, arrh in pdepArrhenius], parser=self ) @@ -1568,7 +1565,7 @@ class Parser(object): # Fix the case where there THERMO ALL or REAC UNITS # ends the species section if (tokens[-1].upper().startswith('THER') or - tokens[-1].upper().startswith('REAC')): + tokens[-1].upper().startswith('REAC')): tokens.pop() break @@ -1616,7 +1613,7 @@ class Parser(object): # Fix the case where there THERMO ALL or REAC UNITS # ends the species section if (tokens[-1].upper().startswith('THER') or - tokens[-1].upper().startswith('REAC')): + tokens[-1].upper().startswith('REAC')): tokens.pop() break @@ -1770,7 +1767,7 @@ class Parser(object): for token in tokens[1:]: token = token.upper() if token in ENERGY_UNITS: - self.energy_units =ENERGY_UNITS[token] + self.energy_units = ENERGY_UNITS[token] if not self.processed_units: self.output_energy_units = ENERGY_UNITS[token] elif token in QUANTITY_UNITS: @@ -1840,7 +1837,7 @@ class Parser(object): self.setupKinetics() for kinetics, comment, line_number in zip(kineticsList, commentsList, startLines): try: - reaction,revReaction = self.readKineticsEntry(kinetics, surface) + reaction, revReaction = self.readKineticsEntry(kinetics, surface) except Exception as e: logging.error('Error reading reaction entry starting on line {0}:'.format(line_number)) raise @@ -1904,15 +1901,15 @@ class Parser(object): for reactions in possible_duplicates.values(): for r1,r2 in itertools.combinations(reactions, 2): if r1.duplicate and r2.duplicate: - pass # marked duplicate reaction + pass # marked duplicate reaction elif (r1.thirdBody and r1.thirdBody.upper() == 'M' and r1.kinetics.efficiencies.get(r2.thirdBody) == 0): - pass # explicit zero efficiency + pass # explicit zero efficiency elif (r2.thirdBody and r2.thirdBody.upper() == 'M' and r2.kinetics.efficiencies.get(r1.thirdBody) == 0): - pass # explicit zero efficiency + pass # explicit zero efficiency elif r1.thirdBody != r2.thirdBody: - pass # distinct third bodies + pass # distinct third bodies else: raise InputParseError(message.format(r1, r1.line_number, r2.line_number)) @@ -2052,7 +2049,7 @@ class Parser(object): lines.append('# Element data') lines.append(delimiterLine) lines.append('') - for name,weight in self.element_weights.items(): + for name, weight in self.element_weights.items(): lines.append('element(symbol={0!r}, atomic_mass={1})'.format(name, weight)) # Write the individual species data @@ -2211,6 +2208,7 @@ duplicate transport data) to be ignored. print('Mechanism contains {0} species and {1} reactions.'.format(len(self.speciesList), len(self.reactions))) return surface_names + def main(argv): longOptions = ['input=', 'thermo=', 'transport=', 'surface=', 'id=', @@ -2286,6 +2284,7 @@ def main(argv): print(e) sys.exit(1) + def script_entry_point(): main(sys.argv[1:])