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This commit is contained in:
Dave Goodwin 2003-12-11 12:06:55 +00:00
parent b9dd391712
commit 2906957498
8 changed files with 105 additions and 59 deletions
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27
Cantera/python/Cantera/DustyGasTransport.py
View file

@ -10,21 +10,45 @@ class DustyGasTransport(Transport):
Transport.__init__(self, model = "DustyGas", phase = phase)
def setPorosity(self, porosity):
"""Set the porosity."""
self.setParameters(0, 0, [porosity, 0.0])
def setTortuosity(self, tortuosity):
"""Set the tortuosity."""
self.setParameters(1, 0, [tortuosity, 0.0])
def setMeanPoreRadius(self, pore_radius):
"""Set the mean pore radius."""
self.setParameters(2, 0, [pore_radius, 0.0])
def setMeanParticleDiameter(self, diameter):
"""Set the mean particle diameter."""
self.setParameters(3, 0, [diameter, 0.0])
def setPermeability(self, permeability):
"""Set the permeability. If not called, the value for close-packed
spheres is used."""
self.setParameters(4, 0, [permeability, 0.0])
def molarFluxes(self,
conc = None,
gradConc = None,
gradPressure = 0.0):
self.setConcentrations(concentrations)
self.
def set(self, **p):
"""Set model parameters. This is a convenience method that simply
calls other methods depending on the keyword.
Keywords:
- porosity
- tortuosity
- pore_radius
- diameter
- permeability
"""
for o in p.keys():
if o == "porosity":
self.setPorosity(p[o])
@ -40,4 +64,5 @@ class DustyGasTransport(Transport):
raise 'unknown parameter'

70
Cantera/python/Cantera/Kinetics.py
View file

@ -1,3 +1,6 @@
"""
Kinetics managers.
"""
from Cantera.exceptions import CanteraError, getCanteraError
from Cantera.ThermoPhase import ThermoPhase
@ -6,29 +9,29 @@ import Numeric
import _cantera
def buildKineticsPhases(root=None, id=None):
"""Return a list of ThermoPhase objects representing the phases
involved in a reaction mechanism.
## def buildKineticsPhases(root=None, id=None):
## """Return a list of ThermoPhase objects representing the phases
## involved in a reaction mechanism.
root -- XML node contaning a 'kinetics' child
id -- id attribute of the desired 'kinetics' node
"""
kin = root.child(id = id)
phase_refs = kin.children("phaseRef")
th = None
phases = []
for p in phase_refs:
phase_id = p["id"]
try:
th = ThermoPhase(root=root, id=phase_id)
except:
if p["src"]:
pnode = XML_Node(name="root",src=src)
th = ThermoPhase(pnode, phase_id)
else:
raise CanteraError("phase "+phase_id+" not found.")
phases.append(th)
return phases
## root -- XML node contaning a 'kinetics' child
## id -- id attribute of the desired 'kinetics' node
## """
## kin = root.child(id = id)
## phase_refs = kin.children("phaseRef")
## th = None
## phases = []
## for p in phase_refs:
## phase_id = p["id"]
## try:
## th = ThermoPhase(root=root, id=phase_id)
## except:
## if p["src"]:
## pnode = XML_Node(name="root",src=src)
## th = ThermoPhase(pnode, phase_id)
## else:
## raise CanteraError("phase "+phase_id+" not found.")
## phases.append(th)
## return phases
class Kinetics:
@ -36,6 +39,10 @@ class Kinetics:
Kinetics managers. Instances of class Kinetics are responsible for
evaluating reaction rates of progress, species production rates,
and other quantities pertaining to a reaction mechanism.
parameters -
kintype - integer specifying the type of kinetics manager to create.
"""
def __init__(self, kintype=-1, thrm=0, xml_phase=None, id=None, phases=[]):
@ -50,6 +57,9 @@ class Kinetics:
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()
@ -66,7 +76,7 @@ class Kinetics:
if np >= 5:
p4 = phases[4].thermophase()
if np >= 6:
raise CanteraError("only 4 neighbor phases allowed")
raise CanteraError("a maximum of 4 neighbor phases allowed")
self.ckin = _cantera.KineticsFromXML(xml_phase,
p0, p1, p2, p3, p4)
@ -88,6 +98,7 @@ class Kinetics:
_cantera.kin_delete(self.ckin)
def kin_index(self):
print "kin_index is deprecated. Use kinetics_hndl."
return self.ckin
def kinetics_hndl(self):
@ -98,6 +109,19 @@ class Kinetics:
return _cantera.kin_type(self.ckin)
def kineticsSpeciesIndex(self, name, phase):
"""The index of a species.
name -- species name
phase -- phase name
Kinetics managers for heterogeneous reaction mechanisms
maintain a list of all species in all phases. The order of the
species in this list determines the ordering of the arrays of
production rates. This method returns the index for the
specified species of the specified phase, and is used to
locate the entry for a particular species in the production
rate arrays.
"""
return _cantera.kin_speciesIndex(self.ckin, name, phase)
def kineticsStart(self, n):

1
Cantera/python/Cantera/Transport.py
View file

@ -19,7 +19,6 @@ class Transport:
model will be taken from the input file.
loglevel --- controls amount of diagnostic output
"""
if model == "" or model == "Default":
try:
self.model = xml_phase.child('transport')['model']

23
Cantera/python/Cantera/elements.py
View file

@ -1,21 +1,30 @@
"""
Atomic elements.
def elementMoles(mix, element):
"""Number of moles of an element in one mole of a mixture.
"""
mix -- a mixture object.
element -- the symbol for an element in 'mix'.
def elementMoles(s, element):
"""Number of moles of an element in one mole of a solution.
s -- an object representing a solution.
element -- the symbol for an element in 's'.
"""
nsp = mix.nSpecies()
# see if 'element' corresponds to a symbol for one of the elements
# in s. If it does not, return zero moles.
try:
m = mix.elementIndex(element)
m = s.elementIndex(element)
if m < 0.0: return 0.0
except:
return 0.0
x = mix.moleFractions()
x = s.moleFractions()
moles = 0.0
for k in range(nsp):
moles += x[k]*mix.nAtoms(k,m)
moles += x[k]*s.nAtoms(k,m)
return moles

7
Cantera/python/Cantera/exceptions.py
View file

@ -1,6 +1,13 @@
"""
Cantera exceptions
"""
import _cantera
def getCanteraError():
"""
Get an error message generated when Cantera throws an exception.
"""
return _cantera.get_Cantera_Error()
class CanteraError(Exception):

12
Cantera/python/Cantera/gases.py
View file

@ -23,18 +23,9 @@ def IdealGasMix(src="", id = ""):
transport --- transport model
trandb --- transport database
"""
## p = os.path.normpath(os.path.dirname(src))
## fname = os.path.basename(src)
## ff = os.path.splitext(fname)
## nm = ""
## if len(ff) > 1:
## nm = ff[0]
## ext = ff[1]
## else:
## nm = ff
## ext = ''
return Solution(src=src,id=id)
def GRI30(transport = ""):
"""Return a Solution instance implementing reaction mechanism
GRI-Mech 3.0."""
@ -52,6 +43,7 @@ def Air():
that of air"""
return Solution(src="air.cti", id="air")
def Argon():
"""Return a Solution instance representing pure argon."""
return Solution(src="argon.cti", id="argon")

15
Cantera/src/KineticsFactory.cpp
View file

@ -31,7 +31,7 @@ namespace Cantera {
static int _itypes[] = {0, cGasKinetics, cGRI30, cInterfaceKinetics};
/**
* Return a new kinetics manager that "implements" a reaction
* Return a new kinetics manager that implements a reaction
* mechanism specified in a CTML file. In other words, the
* kinetics manager, given the rate constants and formulation of the
* reactions that make up a kinetics mechanism, is responsible for
@ -73,8 +73,8 @@ namespace Cantera {
}
/*
* Assign the kinetics manager based on the value of ikin.
* Kinetics managers are classed derived from the base
* Kinetics class. Unknown kinetics managers will throw an
* Kinetics managers are classes derived from the base
* Kinetics class. Unknown kinetics managers will throw a
* CanteraError here.
*/
Kinetics* k=0;
@ -101,12 +101,11 @@ namespace Cantera {
kintype);
}
// Now, that we have the kinetics manager, we can
// import the reaction mechanism into the kinetics manager.
// Now that we have the kinetics manager, we can
// import the reaction mechanism into it.
importKinetics(phaseData, th, k);
/*
* Return the pointer to the kinetics manager
*/
// Return the pointer to the kinetics manager
return k;
}

9
Cantera/src/Phase.h
View file

@ -13,11 +13,9 @@
#ifndef CT_PHASE_H
#define CT_PHASE_H
//#include "ct_defs.h"
#include "State.h"
#include "Constituents.h"
#include "vec_functions.h"
//#include "ctexceptions.h"
#include "ctml.h"
using namespace ctml;
@ -160,10 +158,6 @@ namespace Cantera {
*/
doublereal chargeDensity() const;
//void update_T(int n) const;
//void update_C(int n) const;
/// Number of spatial dimensions (1, 2, or 3)
int nDim() {return m_ndim;}
void setNDim(int ndim) {m_ndim = ndim;}
@ -176,9 +170,6 @@ namespace Cantera {
virtual bool ready() const;
// int installUpdater_T(Updater* u);
// int installUpdater_C(Updater* u);
protected: