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cmake files

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This commit is contained in:
Dave Goodwin
2008-02-05 23:36:07 +00:00
parent 78d2c16d59
commit 73bebe4768
35 changed files with 512 additions and 570 deletions
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1
Cantera/python/CMakeLists.txt Normal file
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@@ -0,0 +1 @@
add_subdirectory (src)

49
Cantera/python/Cantera/Func.py
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@@ -19,7 +19,7 @@ class Func1:
A Functor is an object that behaves like a function. Class 'Func1'
is the base class from which several functor classes derive. These
classes are designed to allow specifying functions of time from Python
that can be used by the C++ kernel.
that can be used by the C++ kernel.
Functors can be added, multiplied, and divided to yield new functors.
>>> f1 = Polynomial([1.0, 0.0, 3.0]) # 3*t*t + 1
@@ -147,7 +147,7 @@ class Func1:
def write(self, arg = 'x', length = 1000):
return _cantera.func_write(self._func_id, length, arg)
class Sin(Func1):
def __init__(self,omega=1.0):
@@ -249,6 +249,15 @@ class Fourier(Func1):
Func1.__init__(self, 1, n-1, ravel(transpose(cc)))
##Sum of modified Arrhenius terms. Instances of class 'Arrhenius' evaluate
# \f[
# f(T) = \sum_{n=1}^N A_n T^{b_n}\exp(-E_n/T)
# \f]
#
# Example:
#
# >>> f = Arrhenius([(a0, b0, e0), (a1, b1, e1)])
#
class Arrhenius(Func1):
"""Sum of modified Arrhenius terms. Instances of class 'Arrhenius' evaluate
\f[
@@ -306,6 +315,11 @@ class PeriodicFunction(Func1):
# functions that combine two functions
class ComboFunc1(Func1):
"""
Combines two functions.
This class is the base class for functors that combine two
other functors in a binary operation.
"""
def __init__(self, typ, f1, f2):
self._own = 1
@@ -407,19 +421,21 @@ class RatioFunction(ComboFunc1):
"""
ComboFunc1.__init__(self, 40, f1, f2)
## Function of a function.
# Instances of class CompositeFunction evaluate f(g(t)) for two supplied
# functors f and g. It is not necessary to explicitly create an instance
# of 'CompositeFunction', since the () operator of the base class is
# overloaded to return a CompositeFunction when called with a functor
# argument.
# @example
# >>> f1 = Polynomial([2.0, 1.0])
# >>> f2 = Polynomial([3.0, -5.0])
# >>> f3 = f1(f2) # functor to evaluate 2(3t - 5) + 1
# In this example, object 'f3' is a functor of class'CompositeFunction'
# that calls f1 and f2 and returns f1(f2(t)).
class CompositeFunction(ComboFunc1):
"""Function of a function.
Instances of class CompositeFunction evaluate f(g(t)) for two supplied
functors f and g. It is not necessary to explicitly create an instance
of 'CompositeFunction', since the () operator of the base class is
overloaded to return a CompositeFunction when called with a functor
argument.
>>> f1 = Polynomial([2.0, 1.0])
>>> f2 = Polynomial([3.0, -5.0])
>>> f3 = f1(f2) # functor to evaluate 2(3t - 5) + 1
In this example, object 'f3' is a functor of class'CompositeFunction'
that calls f1 and f2 and returns f1(f2(t)).
"""
def __init__(self, f1, f2):
"""
f1 - first functor.
@@ -427,6 +443,7 @@ class CompositeFunction(ComboFunc1):
f2 - second functor.
"""
ComboFunc1.__init__(self, 60, f1, f2)
class DerivativeFunction(Func1):
def __init__(self, f):
@@ -435,9 +452,11 @@ class DerivativeFunction(Func1):
self._own = 1
self._func_id = _cantera.func_derivative(f.func_id())
##
# The derivative of f
#
def derivative(f):
return DerivativeFunction(f)

2
Cantera/python/Cantera/Kinetics.py
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@@ -28,13 +28,11 @@ class Kinetics:
the specification of the parameters.
"""
np = len(phases)
#self._np = np
self._sp = []
self._phnum = {}
# p0 through p4 are the integer indices of the phase objects
# corresponding to the input sequence of phases
self._end = [0]
p0 = phases[0].thermophase()
p1 = -1

180
Cantera/python/Cantera/SurfWriter.py
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@@ -1,180 +0,0 @@
"""
Write C functions implementing a surface reaction mechanism.
NOT CURRENTLY FUNCTIONAL
"""
from Cantera import CanteraError
from Cantera import units
from Numeric import array
from Cantera import constants
import math
import types
hdr = """
/*
The identity of the species in each phase is as listed below.
"""
ropheader = """
/*
Get the reaction rates of progress given the concentrations.
conc --- concentrations in kmol/m^3 or kmol/m^2. Array c
must be dimensioned at least KB1 + KB2 + KS. The first
KB1 entries are the concentrations of species in bulk phase 1,
the next KB2 entries are the concentrations of species in bulk
phase 2, and the final KS entries are the concentrations of the
surface species.
ropf --- rates of progress of the surface reactions in kmol/m^2/s.
Must be dimensioned at least NSR, the number of surface reactions.
*/
void get_rop(double* c, double* kf, double* ropf) {
"""
sdotheader = """
void get_sdot(double* r, double* sdot) {
"""
rateheader = """
/* get the forward reaction rates */
void get_kf(double T, double* kf) {
double logT = log(T);
double rt = 1.0/T;
"""
finaltxt = """
}
"""
class SurfWriter:
def __init__(self, iface, mechname):
self.bulk1 = iface.p1
self.bulk2 = iface.p2
self.surf = iface
self.sp = {}
self.f = open(mechname+'.c', 'w')
self.write_top()
self.f.write('\n#ifdef __cplusplus\nextern "C" {\n#endif')
self.rop = ropheader
self.rate = rateheader
self.nrxns = 0
self.sdot = {}
def write(self):
self.f.write(self.rop)
self.f.write(' }\n\n')
self.f.write(sdotheader)
for k in self.sdot.keys():
self.f.write('\n /* '+self.sp[k]+' */\n')
self.f.write(' sdot['+`k`+'] = '+self.sdot[k]+';\n')
self.f.write(' }\n\n')
self.f.write(self.rate)
self.f.write(' }\n')
self.f.write('#ifdef __cplusplus\n}\n#endif\n')
self.f.close()
def write_top(self):
self.f.write(hdr)
n1 = self.bulk1.nSpecies()
self.f.write('Bulk phase 1 species: '+`n1`+' total.\n')
sp = self.bulk1.speciesNames()
i = 0
k = 0
for s in sp:
self.f.write('%3d %s\n' % (i, s))
i += 1
self.sp[k] = s
k += 1
self.f.write('\n\n')
if self.bulk2:
n2 = self.bulk2.nSpecies()
self.f.write('Bulk phase 2 species: '+`n2`+' total.\n')
sp = self.bulk2.speciesNames()
i = 0
for s in sp:
self.f.write('%3d %s\n' % (i, s))
i += 1
self.sp[k] = s
k += 1
self.f.write('\n\n')
else:
self.f.write('No second bulk phase.\n\n')
ns = self.surf.nSpecies()
self.f.write('Surface species: '+`ns`+' total.\n')
sp = self.surf.speciesNames()
i = 0
for s in sp:
self.f.write('%3d %s\n' % (i, s))
i += 1
self.sp[k] = s
k += 1
self.f.write('\n\n*/')
self.f.write('\n\n')
def write_update_rate(self, rate):
i = self.nrxns
self.rate += ' kf['+`i`+'] = '+'%17.10e' % (rate[0],)
if rate[1] == 0.0 and rate[2] == 0.0:
self.rate += ';\n'
return
self.rate += ' * exp('
if rate[1] <> 0.0:
self.rate += '%f * logT' % (rate[1],)
if rate[2] <> 0.0:
self.rate += '- %f * rt' % (rate[2],)
self.rate += ');\n'
def write_ROP(self, rindex, rstoich, rorder,
pindex, pstoich, rate):
f = ''
i = self.nrxns
f += ' ropf['+`i`+'] = kf['+`i`+']*'
nr = len(rindex)
for n in range(nr):
k = rindex[n]
if rorder[n] == rstoich[n]:
for j in range(rstoich[n]):
f +='c['+`k`+']*'
else:
f += 'pow(c['+`k`+'], '+`rorder[n]`+')*'
f = f[:-1]+';\n'
self.rop += f
def write_sdot(self, rindex, rstoich, pindex, pstoich):
i = self.nrxns
nr = len(rindex)
for n in range(nr):
k = rindex[n]
if rstoich[n] == 1: st = ''
else: st = `rstoich[n]`+'*'
if not self.sdot.has_key(k):
self.sdot[k] = ' -'+st+'r['+`i`+']'
else:
self.sdot[k] += ' - '+st+'r['+`i`+']'
np = len(pindex)
for n in range(np):
k = pindex[n]
if pstoich[n] == 1: st = ''
else: st = `pstoich[n]`+'*'
if not self.sdot.has_key(k):
self.sdot[k] = st+'r['+`i`+']'
else:
self.sdot[k] += ' + '+st+'r['+`i`+']'

92
Cantera/python/Cantera/ThermoPhase.py
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@@ -1,11 +1,10 @@
""" This module implements class ThermoPhase, a class representing
thermodynamic phases. """
"""
This module implements class ThermoPhase, a class representing
thermodynamic phases.
"""
from Cantera.num import zeros
from Cantera.Phase import Phase
import _cantera
import types
@@ -13,7 +12,8 @@ def thermoIndex(id):
return _cantera.thermo_thermoIndex(id)
class ThermoPhase(Phase):
""" A phase with an equation of state.
"""
A phase with an equation of state.
Class ThermoPhase may be used to represent the intensive
thermodynamic state of a phase of matter, which might be a gas,
@@ -23,10 +23,10 @@ class ThermoPhase(Phase):
Class ThermoPhase is not usually instantiated directly. It is used
as base class for classes Solution and Interface.
See: Solution, Interface
@see Solution, Interface
"""
#used in the 'equilibrate' method
# used in the 'equilibrate' method
_equilmap = {'TP':104,'TV':100,'HP':101,'SP':102,'SV':107,'UV':105,
'PT':104,'VT':100,'PH':101,'PS':102,'VS':107,'VU':105}
@@ -46,8 +46,8 @@ class ThermoPhase(Phase):
self.idtag = ""
if index >= 0:
# create a Python wrapper for an existing kernel
# ThermoPhase instance
# create a Python wrapper for an existing kernel
# ThermoPhase instance
self._phase_id = index
elif xml_phase:
@@ -67,9 +67,14 @@ class ThermoPhase(Phase):
_cantera.thermo_delete(self._phase_id)
def name(self):
"""The name assigned to the phase. The default value is the name
attribute from the CTI file. But method setName can be used to
set the name to anything desired, e.g. 'gas at inlet' or 'exhaust'
"""
return self.idtag
def setName(self, name):
""" Set the name attribute. This can be any string"""
self.idtag = name
def refPressure(self):
@@ -157,14 +162,14 @@ class ThermoPhase(Phase):
return self.selectElements(lamb, elements)
def enthalpies_RT(self, species = []):
"""Pure species non-dimensional enthalpies.
"""Pure species non-dimensional reference state enthalpies.
This method returns an array containing the pure-species
standard-state enthalpies divided by RT. For gaseous species,
these values are ideal gas enthalpies."""
hrt = _cantera.thermo_getarray(self._phase_id,23)
return self.selectSpecies(hrt, species)
def entropies_R(self, species = []):
"""Pure species non-dimensional entropies.
@@ -278,40 +283,39 @@ class ThermoPhase(Phase):
def equilibrate(self, XY, solver = -1, rtol = 1.0e-9,
maxsteps = 1000, maxiter = 100, loglevel = 0):
"""Set to a state of chemical equilibrium holding property pair
'XY' constant.
XY -- A two-letter string, which must be one of the set
['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU'].
If H, U, S, or V is specified, the value must be the specific
value (per unit mass).
solver -- specifies the equilibrium solver to use. If solver =
0, a fast solver using the element potential method will be
used. If solver > 0, a slower but more robust Gibbs
minimization solver will be used. If solver < 0 or
unspecified, the fast solver will be tried first, then if it
fails the other will be tried.
rtol -- the relative error tolerance.
maxsteps -- maximum number of steps in composition to take to
find a converged solution.
maxiter -- for the Gibbs minimization solver only, this
specifies the number of 'outer' iterations on T or P when some
property pair other than TP is specified.
loglevel -- set to a value > 0 to write diagnostic output to a
file in HTML format. Larger values generate more detailed
information. The file will be named 'equilibrate_log.html.'
Subsequent files will be named 'equillibrate_log1.html', etc.,
so that log files are not overwritten.
"""
""" Set to a state of chemical equilibrium holding property pair
'XY' constant.
XY --- A two-letter string, which must be one of the set
['TP','TV','HP','SP','SV','UV','PT','VT','PH','PS','VS','VU'].
If H, U, S, or V is specified, the value must be the specific
value (per unit mass)
solver --- Specifies the equilibrium solver to use. If solver =
0, a fast solver using the element potential method will be
used. If solver > 0, a slower but more robust Gibbs
minimization solver will be used. If solver < 0 or
unspecified, the fast solver will be tried first, then if it
fails the other will be tried.
rtol -- the relative error tolerance.
maxsteps -- maximum number of steps in composition to take to
find a converged solution.
maxiter -- for the Gibbs minimization solver only, this
specifies the number of 'outer' iterations on T or P when some
property pair other than TP is specified.
loglevel -- set to a value > 0 to write diagnostic output to a
file in HTML format. Larger values generate more detailed
information. The file will be named 'equilibrate_log.html.'
Subsequent files will be named 'equillibrate_log1.html', etc.,
so that log files are not overwritten.
"""
_cantera.thermo_equil(self._phase_id, XY, solver,
rtol, maxsteps, maxiter, loglevel)
def saveState(self):
"""Return an array with state information that can later be

5
Cantera/python/Cantera/Transport.py
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@@ -139,6 +139,11 @@ class Transport:
return _cantera.tran_binaryDiffCoeffs(self.__tr_id,
self.trnsp)
def diffusionCoeffs(self):
"""Species diffusion coefficients. (m^2/s)."""
return self.mixDiffCoeffs()
def mixDiffCoeffs(self):
"""Mixture-averaged diffusion coefficients."""
return _cantera.tran_mixDiffCoeffs(self.__tr_id,

1
Cantera/python/Cantera/__init__.py
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@@ -5,6 +5,7 @@
import types
import _cantera
from num import *
from constants import *
from exceptions import *
from gases import *

2
Cantera/python/examples/equilibrium/simple.py
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@@ -1,4 +1,4 @@
# homogeneous equilibrium of a gas
# homogeneous equilibrium of a gas.
from Cantera import *