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[MixMaster] Use the Cython-based Cantera API

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This commit is contained in:
Ray Speth 2013-06-21 20:58:52 +00:00
parent 0a56f3286f
commit 70178cee04
17 changed files with 92 additions and 97 deletions
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11
interfaces/cython/cantera/mixmaster/CompositionFrame.py
View file

@ -5,7 +5,8 @@ if sys.version_info.major == 3:
else:
from Tkinter import *
from Cantera import *
from cantera import *
import numpy as np
from .SpeciesInfo import SpeciesInfo
#from KineticsFrame import KineticsFrame
@ -94,12 +95,12 @@ class CompFrame(Frame):
elif c == 2:
mf.var.set("Concentration")
mf.comp = mix.concentrations()
mf.comp = g.concentrations
#mf.data = spdict(mix,mix,mf.comp)
for s in mf.variable.keys():
try:
k = g.speciesIndex(s)
k = g.species_index(s)
if mf.comp[k] > _CUTOFF:
mf.variable[s].set(mf.comp[k])
else:
@ -129,7 +130,7 @@ class MixtureFrame(Frame):
#self.scroll.grid(column=0,row=1)
self.var = StringVar()
self.var.set("Moles")
self.comp = array(self.top.mix.moles())
self.comp = np.array(self.top.mix.moles())
self.names = self.top.mix.speciesNames()
self.nsp = len(self.names)
#self.data = self.top.mix.moleDict()
@ -149,7 +150,7 @@ class MixtureFrame(Frame):
def update(self):
self.newcomp = 0
for s in self.variable.keys():
k = self.g.speciesIndex(s)
k = self.g.species_index(s)
current = self.comp[k]
val = self.variable[s].get()
dv = abs(val - current)

5
interfaces/cython/cantera/mixmaster/DataFrame.py
View file

@ -7,9 +7,8 @@ else:
from Tkinter import *
from tkFileDialog import askopenfilename
from Cantera import *
from Cantera.num import *
from Cantera import num
from cantera import *
import numpy as num
from .GraphFrame import Graph
from .DataGraph import DataGraph, plotLimits
from .ControlPanel import make_menu

2
interfaces/cython/cantera/mixmaster/DataGraph.py
View file

@ -6,7 +6,7 @@ else:
from Tkinter import *
import math
from Cantera.num import *
from numpy import *
def plotLimits(ypts, f=0.0, ndiv=5, logscale=0):
"""Return plot limits that"""

2
interfaces/cython/cantera/mixmaster/Edit.py
View file

@ -8,7 +8,7 @@ else:
from .ElementFrame import getElements
from .utilities import handleError
from Cantera import *
from cantera import *
from .config import *
from .SpeciesFrame import getSpecies

2
interfaces/cython/cantera/mixmaster/ElementFrame.py
View file

@ -12,7 +12,7 @@ else:
from types import *
import string
from Cantera import *
from cantera import *
# (row,column) positions in the periodic table
_pos = {'H':(1,1), 'He':(1,18),

2
interfaces/cython/cantera/mixmaster/ImportFrame.py
View file

@ -7,7 +7,7 @@ else:
from Tkinter import *
from tkFileDialog import askopenfilename
from Cantera import *
from cantera import *
#from Cantera.ck2ctml import ck2ctml
class ImportFrame(Frame):

61
interfaces/cython/cantera/mixmaster/KineticsFrame.py
View file

@ -7,10 +7,9 @@ if sys.version_info.major == 3:
else:
from Tkinter import *
from Cantera import *
from cantera import *
from .SpeciesInfo import SpeciesInfo
from Cantera import rxnpath
import webbrowser
_CUTOFF = 1.e-15
@ -65,21 +64,21 @@ class KineticsFrame(Frame):
if c == 0:
mf.var.set("Creation Rates")
#mf.data = spdict(mix.g, mix.moles())
mf.comp = g.creationRates()
mf.comp = g.creation_rates
elif c == 1:
mf.var.set("Destruction Rates")
#mf.data = spdict(mix.g,mix.mass())
mf.comp = g.destructionRates()
mf.comp = g.destruction_rates
elif c == 2:
mf.var.set("Net Production Rates")
mf.comp = g.netProductionRates()
mf.comp = g.net_production_rates
#mf.data = spdict(mix,mix,mf.comp)
for s in mf.variable.keys():
try:
k = g.speciesIndex(s)
k = g.species_index(s)
if mf.comp[k] > _CUTOFF or -mf.comp[k] > _CUTOFF:
mf.variable[s].set(mf.comp[k])
else:
@ -191,7 +190,7 @@ class ReactionKineticsFrame(Frame):
self.config(relief=GROOVE, bd=4)
self.top = top
self.g = self.top.mix.g
nr = self.g.nReactions()
nr = self.g.n_reactions
self.eqs=Text(self,width=40,height=30)
self.data = []
self.start = DoubleVar()
@ -204,7 +203,7 @@ class ReactionKineticsFrame(Frame):
self.data.append(Text(self,width=15,height=30))
for n in range(nr):
s = self.g.reactionEqn(n)
s = self.g.reaction_equation(n)
self.eqs.insert(END,s+'\n')
self.eqs.grid(column=0,row=1,sticky=W+E+N)
for i in range(4):
@ -254,10 +253,10 @@ class ReactionKineticsFrame(Frame):
# return
self.master.deiconify()
nr = self.g.nReactions()
frop = self.g.fwdRatesOfProgress()
rrop = self.g.revRatesOfProgress()
kp = self.g.equilibriumConstants()
nr = self.g.n_reactions
frop = self.g.forward_rates_of_progress
rrop = self.g.reverse_rates_of_progress
kp = self.g.equilibrium_constants
self.data[0].delete(1.0,END)
self.data[1].delete(1.0,END)
self.data[2].delete(1.0,END)
@ -276,7 +275,7 @@ class ReactionKineticsFrame(Frame):
self.data[2].insert(END,s)
s = '%12.5e \n' % (kp[n],)
self.data[3].insert(END,s)
self.eqs.insert(END, self.g.reactionEqn(n)+'\n')
self.eqs.insert(END, self.g.reaction_equation(n)+'\n')
class ReactionPathFrame(Frame):
@ -302,7 +301,7 @@ class ReactionPathFrame(Frame):
self.sc.bind('<ButtonRelease-1>',self.show)
scframe.grid(row=3,column=0,columnspan=10)
enames = self.g.elementNames()
enames = self.g.element_names
self.nel = len(enames)
i = 1
@ -329,7 +328,7 @@ class ReactionPathFrame(Frame):
sp.grid(column=2,row=1)
sp.bind('<Any-Leave>',self.show)
self.b = rxnpath.PathBuilder(self.g)
self.fmt = StringVar()
self.fmt.set('svg')
@ -371,27 +370,25 @@ class ReactionPathFrame(Frame):
def show(self,e=None):
self.master.deiconify()
el = self.g.elementName(self.el.get())
det = 'false'
if self.detailed.get() == 1: det = 'true'
flow = 'one_way'
if self.net.get() == 1: flow = 'net'
self.d = rxnpath.PathDiagram(arrow_width=-2,
flow_type=flow,
detailed = det,
threshold=math.pow(10.0,
self.thresh.get()))
el = self.g.element_name(self.el.get())
det = False
if self.detailed.get() == 1: det = True
flow = 'OneWayFlow'
if self.net.get() == 1: flow = 'NetFlow'
self.d = ReactionPathDiagram(self.g, el)
self.d.arrow_width = -2
self.d.flow_type = flow
self.d.show_details = det
self.d.threshold = math.pow(10.0, self.thresh.get())
node = self.local.get()
try:
k = self.g.speciesIndex(node)
self.d.displayOnly(k)
k = self.g.species_index(node)
self.d.display_only(k)
except:
self.d.displayOnly()
self.d.display_only(-1)
self.b.build(element = el, diagram = self.d,
dotfile = 'rxnpath.dot', format = 'dot')
#self.b.build(element = el, diagram = self.d,
# dotfile = 'rxnpath.txt', format = 'plain')
self.d.write_dot('rxnpath.dot')
if self.browser.get() == 1:
fmt = self.fmt.get()

2
interfaces/cython/cantera/mixmaster/MechManager.py
View file

@ -1,4 +1,4 @@
from Cantera import *
from cantera import *
import sys
if sys.version_info.major == 3:

58
interfaces/cython/cantera/mixmaster/Mix.py
View file

@ -1,5 +1,5 @@
from Cantera import GasConstant, OneAtm
from Cantera.num import zeros, ones
from cantera import gas_constant
from numpy import zeros, ones
from .utilities import handleError
def spdict(phase, x):
@ -12,21 +12,21 @@ def spdict(phase, x):
class Species:
def __init__(self,g,name):
self.g = g
t = g.temperature()
p = g.pressure()
x = g.moleFractions()
t = g.T
p = g.P
x = g.X
self.name = name
self.symbol = name
self.index = g.speciesIndex(name)
self.minTemp = g.minTemp(self.index)
self.maxTemp = g.maxTemp(self.index)
self.molecularWeight = g.molecularWeights()[self.index]
self.index = g.species_index(name)
#self.minTemp = g.minTemp(self.index)
#self.maxTemp = g.maxTemp(self.index)
self.molecularWeight = g.molecular_weights[self.index]
self.c = []
self.e = g.elementNames()
self.hf0 = self.enthalpy_RT(298.15)*GasConstant*298.15
g.setState_TPX(t,p,x)
self.e = g.element_names
self.hf0 = self.enthalpy_RT(298.15)*gas_constant*298.15
g.TPX = t,p,x
for n in range(len(self.e)):
na = g.nAtoms(self.index, n)
na = g.n_atoms(self.index, n)
if na > 0:
self.c.append((self.e[n],na))
@ -34,8 +34,8 @@ class Species:
return self.c
def enthalpy_RT(self,t):
self.g.setTemperature(t)
return self.g.enthalpies_RT()[self.index]
self.g.TP = t, None
return self.g.partial_molar_enthalpies[self.index] / (gas_constant*t)
def cp_R(self,t):
self.g.setTemperature(t)
@ -49,13 +49,13 @@ class Mix:
def __init__(self,g):
self.g = g
self._mech = g
self.nsp = g.nSpecies()
self.nsp = g.n_species
self._moles = zeros(self.nsp,'d')
self.wt = g.molecularWeights()
self.wt = g.molecular_weights
def setMoles(self, m):
self._moles = m
self.g.setMoleFractions(self._moles)
self.g.X = self._moles
def moles(self):
return self._moles
@ -74,7 +74,7 @@ class Mix:
def moleDict(self):
d = {}
nm = self.g.speciesNames()
nm = self.g.species_names
for e in range(self.nsp):
d[nm[e]] = self._moles[e]
return d
@ -86,11 +86,11 @@ class Mix:
return self.wt*self._moles
def speciesNames(self):
return self.g.speciesNames()
return self.g.species_names
def massDict(self):
d = {}
nm = self.g.speciesNames()
nm = self.g.species_names
for e in range(self.nsp):
d[nm[e]] = self._moles[e]*self.wt[e]
return d
@ -101,32 +101,32 @@ class Mix:
total_mass = self.totalMass()
if temperature and pressure:
self.g.setState_TP(temperature, pressure)
self.g.TP = temperature, pressure
if equil:
self.g.equilibrate('TP',solver=0)
elif temperature and density:
self.g.setState_TR(temperature, density)
self.g.TD = temperature, density
if equil:
self.g.equilibrate('TV',solver=0)
elif pressure and enthalpy:
self.g.setState_HP(enthalpy, pressure)
self.g.HP = enthalpy, pressure
if equil:
self.g.equilibrate('HP',solver=0)
elif pressure and entropy:
self.g.setState_SP(entropy, pressure)
self.g.SP = entropy, pressure
if equil:
self.g.equilibrate('SP',solver=0)
elif density and entropy:
self.g.setState_SV(entropy, 1.0/density)
self.g.SV = entropy, 1.0/density
if equil:
self.g.equilibrate('SV',solver=0)
elif density and intEnergy:
self.g.setState_UV(intEnergy, 1.0/density)
self.g.UV = intEnergy, 1.0/density
if equil:
self.g.equilibrate('UV',solver=0)
@ -134,5 +134,5 @@ class Mix:
# handleError('unsupported property pair', warning=1)
total_moles = total_mass/self.g.meanMolecularWeight()
self._moles = self.g.moleFractions()*total_moles
total_moles = total_mass/self.g.mean_molecular_weight
self._moles = self.g.X*total_moles

2
interfaces/cython/cantera/mixmaster/NewFlowFrame.py
View file

@ -1,4 +1,4 @@
from Cantera import *
from cantera import *
import sys
if sys.version_info.major == 3:

2
interfaces/cython/cantera/mixmaster/SpeciesFrame.py
View file

@ -10,7 +10,7 @@ else:
from Tkinter import *
from types import *
from Cantera import *
from cantera import *
class SpeciesFrame(Frame):

2
interfaces/cython/cantera/mixmaster/SpeciesInfo.py
View file

@ -5,7 +5,7 @@ else:
from Tkinter import *
import re, math
from Cantera import *
from cantera import *
from .Units import temperature, specificEnergy, specificEntropy
from .UnitChooser import UnitVar
from .GraphFrame import Graph

14
interfaces/cython/cantera/mixmaster/ThermoFrame.py
View file

@ -1,6 +1,6 @@
from Cantera import *
from cantera import *
import sys
if sys.version_info.major == 3:
@ -93,12 +93,12 @@ class ThermoFrame(Frame):
self.prop[1].check()
def showState(self):
self.prop[_TEMPERATURE].set(self.mix.g.temperature())
self.prop[_PRESSURE].set(self.mix.g.pressure())
self.prop[_DENSITY].set(self.mix.g.density())
self.prop[_INTENERGY].set(self.mix.g.intEnergy_mass())
self.prop[_ENTHALPY].set(self.mix.g.enthalpy_mass())
self.prop[_ENTROPY].set(self.mix.g.entropy_mass())
self.prop[_TEMPERATURE].set(self.mix.g.T)
self.prop[_PRESSURE].set(self.mix.g.P)
self.prop[_DENSITY].set(self.mix.g.density)
self.prop[_INTENERGY].set(self.mix.g.int_energy_mass)
self.prop[_ENTHALPY].set(self.mix.g.enthalpy_mass)
self.prop[_ENTROPY].set(self.mix.g.entropy_mass)
def setState(self,event=None):
if event:

2
interfaces/cython/cantera/mixmaster/Units/area.py
View file

@ -1,4 +1,4 @@
from length import meter, centimeter, inch, foot, mile
from .length import meter, centimeter, inch, foot, mile
#
# Definitions of common area units

2
interfaces/cython/cantera/mixmaster/config.py
View file

@ -1,5 +1,5 @@
from Cantera import *
from .cantera import *
# thermo parametrizations
#from Cantera.Species.Thermo.NasaPolynomial import NasaPolynomial

17
interfaces/cython/cantera/mixmaster/main.py
View file

@ -23,9 +23,8 @@ else:
import sys, os, string
# Cantera imports
from Cantera import *
from Cantera.num import zeros
from Cantera.gases import IdealGasMix
from cantera import *
from numpy import zeros
from . import utilities
# local imports
@ -66,7 +65,7 @@ class MixMaster:
ff = os.path.splitext(self.fname)
try:
self.mech = IdealGasMix(pathname)
self.mech = Solution(pathname)
self.mechname = ff[0]
except:
@ -121,17 +120,17 @@ class MixMaster:
def makeMix(self):
self.mix = Mix(self.mech)
nsp = self.mech.nSpecies()
nsp = self.mech.n_species
self.species = []
nm = self.mech.speciesNames()
nm = self.mech.species_names
for k in range(nsp):
self.species.append(Species(self.mech, nm[k]))
x = self.mech.moleFractions()
x = self.mech.X
self.mix.setMoles(x)
self.mix.set(temperature = self.mech.temperature(),
pressure = self.mech.pressure())
self.mix.set(temperature = self.mech.T,
pressure = self.mech.P)

3
interfaces/cython/cantera/mixmaster/newflow.py
View file

@ -11,8 +11,7 @@ else:
from Cantera.gases import IdealGasMix
from Cantera import *
from cantera import *
class NewFlowDialog: