[ck2cti] Improved PEP8-compliance
This commit is contained in:
Ray Speth
parent
ecb6c75cc8
commit
ad64554528
1 changed files with 44 additions and 67 deletions
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@ -35,8 +35,6 @@ import types
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import os.path
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import numpy as np
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################################################################################
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UNIT_OPTIONS = {'CAL/': 'cal/mol',
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'CAL/MOL': 'cal/mol',
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'CAL/MOLE': 'cal/mol',
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@ -64,7 +62,6 @@ PROCESSED_UNITS = False
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ENERGY_UNITS = 'cal/mol'
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QUANTITY_UNITS = 'mol'
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################################################################################
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class InputParseError(Exception):
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"""
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@ -74,7 +71,6 @@ class InputParseError(Exception):
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"""
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pass
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################################################################################
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class Species(object):
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def __init__(self, label):
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@ -110,7 +106,6 @@ class Species(object):
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return '\n'.join(lines)
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################################################################################
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class ThermoModel(object):
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"""
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@ -138,7 +133,6 @@ class ThermoModel(object):
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self.Tmax = None
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self.comment = comment
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################################################################################
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class NASA(ThermoModel):
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"""
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@ -180,7 +174,6 @@ class NASA(ThermoModel):
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return '\n'.join(lines)
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################################################################################
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class MultiNASA(ThermoModel):
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"""
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@ -207,7 +200,6 @@ class MultiNASA(ThermoModel):
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return '\n'.join(lines)
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################################################################################
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class Reaction(object):
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"""
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@ -230,8 +222,8 @@ class Reaction(object):
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def __init__(self, index=-1, reactants=None, products=None, kinetics=None,
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reversible=True, duplicate=False, fwdOrders=None):
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self.index = index
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self.reactants = reactants # list of (stoichiometry, species) tuples
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self.products = products # list of (stoichiometry, specis) tuples
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self.reactants = reactants # list of (stoichiometry, species) tuples
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self.products = products # list of (stoichiometry, specis) tuples
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self.kinetics = kinetics
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self.reversible = reversible
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self.duplicate = duplicate
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@ -259,8 +251,7 @@ class Reaction(object):
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"""
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Return a string representation of the reaction, in the form 'A + B <=> C + D'.
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"""
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arrow = ' <=> '
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if not self.reversible: arrow = ' -> '
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arrow = ' <=> ' if self.reversible else ' -> '
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return arrow.join([self.reactantString, self.productString])
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def to_cti(self, indent=0):
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@ -281,7 +272,6 @@ class Reaction(object):
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return kinstr
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################################################################################
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class KineticsModel(object):
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"""
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@ -326,7 +316,6 @@ class KineticsModel(object):
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else:
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return ''
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################################################################################
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class KineticsData(KineticsModel):
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"""
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@ -354,7 +343,6 @@ class KineticsData(KineticsModel):
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"""
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return False
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################################################################################
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class Arrhenius(KineticsModel):
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"""
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@ -398,7 +386,6 @@ class Arrhenius(KineticsModel):
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rxnstring = reactantstr + arrow + productstr
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return 'reaction({0!r}, {1})'.format(rxnstring, self.rateStr())
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################################################################################
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class PDepArrhenius(KineticsModel):
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"""
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@ -445,7 +432,6 @@ class PDepArrhenius(KineticsModel):
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lines[-1] = lines[-1][:-1] + ')'
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return '\n'.join(lines)
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################################################################################
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class Chebyshev(KineticsModel):
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"""
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@ -512,7 +498,6 @@ class Chebyshev(KineticsModel):
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lines[-1] = lines[-1][:-1] + '])'
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return '\n'.join(lines)
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################################################################################
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class ThirdBody(KineticsModel):
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"""
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@ -561,7 +546,6 @@ class ThirdBody(KineticsModel):
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lines[-1] = lines[-1][:-1] + ')'
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return '\n'.join(lines)
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################################################################################
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class Lindemann(ThirdBody):
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"""
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@ -618,7 +602,6 @@ class Lindemann(ThirdBody):
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lines[-1] = lines[-1][:-1] + ')'
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return '\n'.join(lines)
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################################################################################
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class Troe(Lindemann):
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"""
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@ -706,7 +689,6 @@ class Troe(Lindemann):
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lines[-1] = lines[-1][:-1] + ')'
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return '\n'.join(lines)
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################################################################################
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class Sri(Lindemann):
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"""
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@ -763,7 +745,6 @@ class Sri(Lindemann):
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lines[-1] = lines[-1][:-1] + ')'
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return '\n'.join(lines)
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################################################################################
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class TransportData(object):
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geometryFlags = ['atom', 'linear', 'nonlinear']
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@ -783,7 +764,7 @@ class TransportData(object):
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self.dipoleMoment = float(dipoleMoment)
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self.polarizability = float(polarizability)
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self.zRot = float(zRot)
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self.comment = comment or '' # @todo: include this in the CTI
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self.comment = comment or '' # @todo: include this in the CTI
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def __repr__(self):
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return ('TransportData({label!r}, {geometry!r}, {wellDepth!r}, '
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@ -805,7 +786,6 @@ class TransportData(object):
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lines[-1] = lines[-1][:-1] + ')'
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return '\n'.join(lines)
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################################################################################
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def fortFloat(s):
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"""
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@ -817,7 +797,6 @@ def fortFloat(s):
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s = s.replace('E ', 'E+').replace('e ', 'e+')
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return float(s)
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################################################################################
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def parseComposition(elements, nElements, width):
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"""
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@ -838,6 +817,7 @@ def parseComposition(elements, nElements, width):
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pass
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return composition
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def readThermoEntry(entry, TintDefault):
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"""
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Read a thermodynamics `entry` for one species in a Chemkin-format file
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@ -886,16 +866,17 @@ def readThermoEntry(entry, TintDefault):
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# Construct and return the thermodynamics model
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thermo = MultiNASA(
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polynomials = [
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polynomials=[
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NASA(Tmin=(Tmin,"K"), Tmax=(Tint,"K"), coeffs=coeffs_low),
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NASA(Tmin=(Tint,"K"), Tmax=(Tmax,"K"), coeffs=coeffs_high)
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],
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Tmin = (Tmin,"K"),
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Tmax = (Tmax,"K"),
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Tmin=(Tmin,"K"),
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Tmax=(Tmax,"K"),
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)
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return species, thermo, composition, note
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def readNasa9Entry(entry):
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"""
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Read a thermodynamics `entry` for one species given as one or more
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@ -933,7 +914,7 @@ def readNasa9Entry(entry):
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polys.append(NASA(Tmin=(Tmin,"K"), Tmax=(Tmax,"K"), coeffs=coeffs))
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totalTmin = min(Tmin, totalTmin)
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totalTmax = max(Tmax, totalTmax)
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except (IndexError, ValueError) as err:
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except (IndexError, ValueError):
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raise InputParseError('Error while reading thermo entry for species {0}'.format(species))
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thermo = MultiNASA(polynomials=polys,
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@ -941,7 +922,7 @@ def readNasa9Entry(entry):
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Tmax=(totalTmax,"K"))
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return species, thermo, composition, note
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################################################################################
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def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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"""
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@ -974,10 +955,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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else:
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raise InputParseError("Failed to find reactant/product delimiter in reaction string.")
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if '(+M)' in reactants: reactants = reactants.replace('(+M)','')
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if '(+m)' in reactants: reactants = reactants.replace('(+m)','')
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if '(+M)' in products: products = products.replace('(+M)','')
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if '(+m)' in products: products = products.replace('(+m)','')
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reactants = reactants.replace('(+M)','')
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reactants = reactants.replace('(+m)','')
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products = products.replace('(+M)','')
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products = products.replace('(+m)','')
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# Create a new Reaction object for this reaction
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reaction = Reaction(reactants=[], products=[], reversible=reversible)
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@ -1030,10 +1011,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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#tokens = lines[0][52:].split()
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tokens = lines[0].split()[1:]
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arrheniusHigh = Arrhenius(
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A = (A,kunits),
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n = n,
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Ea = (Ea, energyUnits),
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T0 = (1,"K"),
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A=(A,kunits),
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n=n,
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Ea=(Ea, energyUnits),
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T0=(1,"K"),
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)
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if len(lines) == 1:
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@ -1060,10 +1041,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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# Low-pressure-limit Arrhenius parameters
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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()),"kcal/mol"),
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T0 = (1,"K"),
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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()),"kcal/mol"),
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T0=(1,"K"),
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)
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elif 'rev' in line.lower():
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@ -1075,10 +1056,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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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()),"kcal/mol"),
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T0 = (1,"K"),
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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()),"kcal/mol"),
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T0=(1,"K"),
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)
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elif 'ford' in line.lower():
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@ -1097,10 +1078,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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T2 = None
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troe = 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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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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@ -1152,10 +1133,10 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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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()),"kcal/mol"),
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T0 = (1,"K"),
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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()),"kcal/mol"),
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T0=(1,"K"),
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)])
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else:
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@ -1178,8 +1159,8 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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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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pressures=([P for P, arrh in pdepArrhenius],"atm"),
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arrhenius=[arrh for P, arrh in pdepArrhenius],
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)
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elif troe is not None:
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troe.arrheniusHigh = arrheniusHigh
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@ -1202,7 +1183,6 @@ def readKineticsEntry(entry, speciesDict, energyUnits, moleculeUnits):
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return reaction, revReaction
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################################################################################
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def loadChemkinFile(path, speciesList=None):
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"""
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@ -1289,7 +1269,7 @@ def loadChemkinFile(path, speciesList=None):
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s = line.split()
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float(s[0]), float(s[1]), float(s[2])
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continue
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except IndexError, ValueError:
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except (IndexError, ValueError):
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pass
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if entryPosition == 0:
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@ -1314,7 +1294,6 @@ def loadChemkinFile(path, speciesList=None):
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entryPosition += 1
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elif 'THERM' in line:
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# List of thermodynamics (hopefully one per species!)
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line = f.readline()
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@ -1366,7 +1345,8 @@ def loadChemkinFile(path, speciesList=None):
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lineStartsWithComment = line.startswith('!')
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line, comment = removeCommentFromLine(line)
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line = line.strip(); comment = comment.strip()
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line = line.strip()
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comment = comment.strip()
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if '=' in line and not lineStartsWithComment:
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# Finish previous record
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@ -1375,8 +1355,10 @@ def loadChemkinFile(path, speciesList=None):
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kinetics = ''
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comments = ''
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if line: kinetics += line + '\n'
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if comment: comments += comment + '\n'
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if line:
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kinetics += line + '\n'
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if comment:
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comments += comment + '\n'
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line = f.readline()
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@ -1443,7 +1425,6 @@ def loadChemkinFile(path, speciesList=None):
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return elementList, speciesList, reactionList
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################################################################################
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def parseTransportData(lines, speciesList):
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"""
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@ -1472,7 +1453,6 @@ def parseTransportData(lines, speciesList):
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raise InputParseError('Duplicate transport data given for species "{0}".'.format(speciesName))
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speciesDict[speciesName].transport = TransportData(*data)
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################################################################################
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def writeCTI(elements,
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species,
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@ -1547,7 +1527,6 @@ def writeCTI(elements,
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f = open(outName, 'w')
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f.write('\n'.join(lines))
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################################################################################
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def showHelp():
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print """
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@ -1569,7 +1548,6 @@ Example:
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"""
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################################################################################
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def convertMech(inputFile, thermoFile=None,
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transportFile=None, phaseName='gas',
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@ -1601,7 +1579,6 @@ def convertMech(inputFile, thermoFile=None,
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print 'Wrote CTI mechanism file to {0!r}.'.format(outName)
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print 'Mechanism contains {0} species and {1} reactions.'.format(len(species), len(reactions))
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################################################################################
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if __name__ == '__main__':
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import getopt
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