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This commit is contained in:
Dave Goodwin 2003-08-04 14:36:12 +00:00
parent e26a9e54dd
commit f36305a288
13 changed files with 200 additions and 60 deletions
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5
Cantera/clib/src/ct.cpp
View file

@ -504,7 +504,10 @@ extern "C" {
}
}
Kinetics* kin = newKineticsMgr(*x, phases);
return Storage::storage()->addKinetics(kin);
if (kin)
return Storage::storage()->addKinetics(kin);
else
return 0;
}
catch (CanteraError) { return -1; }
}

15
Cantera/clib/src/ctxml.cpp
View file

@ -1,6 +1,7 @@
// Cantera includes
#include "ctml.h"
#include "importCTML.h"
#include "Cabinet.h"
#include "Storage.h"
@ -28,8 +29,10 @@ extern "C" {
int DLL_EXPORT xml_new(const char* name = 0) {
XML_Node* x;
if (!name) x = new XML_Node;
else x = new XML_Node(string(name));
if (!name)
x = new XML_Node;
else
x = new XML_Node(string(name));
return Cabinet<XML_Node>::cabinet()->add(x);
}
@ -66,6 +69,14 @@ extern "C" {
catch (CanteraError) { return -1; }
}
int DLL_EXPORT xml_preprocess_and_build(int i, const char* file) {
try {
get_CTML_Tree(_xml(i), string(file));
return 0;
}
catch (CanteraError) { return -1; }
}
int DLL_EXPORT xml_attrib(int i, const char* key, char* value) {
try {
string ky = string(key);

1
Cantera/clib/src/ctxml.h
View file

@ -10,6 +10,7 @@ extern "C" {
int DLL_IMPORT xml_copy(int i);
int DLL_IMPORT xml_assign(int i, int j);
int DLL_IMPORT xml_build(int i, const char* file);
int DLL_IMPORT xml_preprocess_and_build(int i, const char* file);
int DLL_IMPORT xml_attrib(int i, const char* key, char* value);
int DLL_IMPORT xml_addAttrib(int i, const char* key, const char* value);
int DLL_IMPORT xml_addComment(int i, const char* comment);

3
Cantera/matlab/cantera/@Solution/Solution.m
View file

@ -41,7 +41,8 @@ if isa(x,'Solution')
elseif isa(x,'XML_Node')
xp = x;
else
doc = XML_Node('doc', x);
doc = XML_Node('doc');
build(doc, x, 1);
xp = child(doc,'ctml/phase');
end
t = ThermoPhase(xp);

10
Cantera/matlab/cantera/@XML_Node/build.m
View file

@ -1,9 +1,13 @@
function x = build(x, file)
function x = build(x, file, pre)
if nargin ~= 2 | ~isa(file,'char')
if nargin < 2 | ~isa(file,'char')
error('Syntax error. Type "help build" for more information.')
end
iok = ctmethods(10, 4, x.id, file);
if nargin == 2
iok = ctmethods(10, 4, x.id, file);
else
iok = ctmethods(10, 15, x.id, file);
end

5
Cantera/matlab/cantera/private/xmlmethods.cpp
View file

@ -103,7 +103,10 @@ void xmlmethods( int nlhs, mxArray *plhs[],
j = getInt(prhs[3]);
iok = xml_removeChild(i, j);
break;
case 15:
file = getString(prhs[3]);
iok = xml_preprocess_and_build(i, file);
break;
default:
mexErrMsgTxt("unknown job parameter");
}

17
Cantera/python/Cantera/Interface.py
View file

@ -20,18 +20,25 @@ class Interface(SurfacePhase, Kinetics):
self._owner = 0
self.verbose = 1
fn = string.split(src,'#')
fn = fn[0]
fn = src.split('#')
id = ""
if len(fn) > 1: id = fn[1]
if len(fn) > 1:
id = fn[1]
fn = fn[0]
fname = os.path.basename(fn)
ff = os.path.splitext(fname)
# get the 'phase' element
if src and not root:
root = XML.XML_Node(name = 'doc', src = fn, preprocess = 1)
if id:
s = XML.find_XML(src=src, root=root, id=id)
s = root.child(id = id)
#s = XML.find_XML(src=src, root=root, id=id)
else:
s = XML.find_XML(src=src, root=root, name="phase")
s = root.child(name = "phase")
#s = XML.find_XML(src=src, root=root, name="phase")
# get the equation of state model
SurfacePhase.__init__(self, xml_phase=s)

4
Cantera/python/Cantera/XML.py
View file

@ -10,7 +10,7 @@ import exceptions
class XML_Node:
"""A node in an XML tree."""
def __init__(self, name="--", src="", wrap=0, root=None):
def __init__(self, name="--", src="", wrap=0, root=None, preprocess=0):
"""
Return an instance representing a node in an XML tree.
If 'src' is specified, then the XML tree found in file 'src' is
@ -25,7 +25,7 @@ class XML_Node:
else:
self._xml_id = _cantera.xml_new(name)
if src:
_cantera.xml_build(self._xml_id, src)
_cantera.xml_build(self._xml_id, src, preprocess)
self._root = self
def __del__(self):

122
Cantera/python/Cantera/ctml_writer.py
View file

@ -187,7 +187,7 @@ class species(writer):
def __init__(self,
name = 'missing name!',
atoms = 'missing atoms!',
atoms = '',
comment = '',
thermo = None,
transport = None,
@ -293,7 +293,7 @@ class const_cp(thermo):
"""Constant specific heat."""
def __init__(self, tmax = -1.0, tmin = -1.0,
t0 = 0.0, cp0 = 0.0, h0 = 0.0, s0 = 0.0):
t0 = 298.15, cp0 = 0.0, h0 = 0.0, s0 = 0.0):
self._t = [tmin, tmax]
self._c = [t0, h0, s0, cp0]
@ -364,22 +364,14 @@ class sticking_prob(writer):
self._sp = species
def build(self, p):
ig = ideal_gas()
for ph in _phases:
if ph.has_species(self._sp):
if ph._eos.__class__ == ig.__class__:
pass
else:
raise ('sticking probabilities only implemented for '
+'species in ideal gas mixtures')
a = p.addChild('Stick')
a['species'] = self._sp
addFloat(a,'A',self._c[0],fmt = '%14.6E')
a.addChild('n',`self._c[1]`)
if type(self._c[2]) == types.FloatType:
addFloat(a,'E',(self._c[2],_ue))
if isnum(self._c[2]):
addFloat(a,'E',(self._c[2],_ue), fmt = '%f')
else:
addFloat(a,'E',self._c[2])
addFloat(a,'E',self._c[2], fmt = '%f')
class reaction(writer):
@ -404,6 +396,7 @@ class reaction(writer):
self._r = getReactionSpecies(r)
self._p = getReactionSpecies(p)
self._kf = kf
self._igspecies = []
self._type = ''
_reactions.append(self)
@ -420,7 +413,7 @@ class reaction(writer):
nstr = '0'+`self._num`
else:
nstr = `self._num`
id = 'reaction_'+nstr
id = nstr
p.addComment(" reaction "+id+" ")
r = p.addChild('reaction')
r['id'] = id
@ -447,6 +440,8 @@ class reaction(writer):
for ph in _phases:
if ph.has_species(s):
nm, nl = ph.conc_dim()
if ph.is_ideal_gas():
self._igspecies.append(s)
break
if nm < 0:
print self._r
@ -477,6 +472,8 @@ class reaction(writer):
kfnode = r.addChild('rateCoeff')
if self._type == '':
self._kf = [self._kf]
elif self._type == 'surface':
self._kf = [self._kf]
elif self._type == 'threeBody':
self._kf = [self._kf]
mdim += 1
@ -602,6 +599,15 @@ class falloff_reaction(reaction):
self._falloff.build(kfnode)
class surface_reaction(reaction):
def __init__(self,
equation = '',
kf = None,
id = ''):
reaction.__init__(self, equation, kf, id)
self._type = 'surface'
#--------------
@ -609,15 +615,15 @@ class state:
def __init__(self,
temperature = None,
pressure = None,
moleFractions = None,
massFractions = None,
mole_fractions = None,
mass_fractions = None,
density = None,
coverages = None):
self._t = temperature
self._p = pressure
self._rho = density
self._x = moleFractions
self._y = massFractions
self._x = mole_fractions
self._y = mass_fractions
self._c = coverages
def build(self, ph):
@ -627,7 +633,7 @@ class state:
if self._rho: addFloat(st, 'density', self._rho)
if self._x: st.addChild('moleFractions', self._x)
if self._y: st.addChild('massFractions', self._y)
if self._c: st.addChild('moleFractions', self._c)
if self._c: st.addChild('coverages', self._c)
class phase(writer):
@ -696,7 +702,9 @@ class phase(writer):
global _phases
_phases.append(self)
def is_ideal_gas(self):
return 0
def is_pure(self):
return 0
@ -777,7 +785,7 @@ class ideal_gas(phase):
species = '',
reactions = 'none',
kinetics = 'GasKinetics',
transport = 'Mix',
transport = 'None',
initial_state = None):
phase.__init__(self, name, 3, elements, species, reactions,
@ -795,10 +803,78 @@ class ideal_gas(phase):
k['model'] = self._kin
t = ph.addChild('transport')
t['model'] = self._tr
def is_ideal_gas(self):
return 1
class pure_solid(phase):
"""A pure solid."""
def __init__(self,
name = '',
elements = '',
species = '',
density = -1.0,
transport = 'None',
initial_state = None):
phase.__init__(self, name, 3, elements, species, 'none',
initial_state)
self._dens = density
self._pure = 1
if self._dens < 0.0:
raise 'density must be specified.'
self._pure = 0
self._tr = transport
def build(self, p):
ph = phase.build(self, p)
e = ph.addChild("thermo")
e['model'] = 'SolidCompound'
addFloat(e, 'density', self._dens)
if self._tr:
t = ph.addChild('transport')
t['model'] = self._tr
class ideal_interface(phase):
"""An ideal interface."""
def __init__(self,
name = '',
elements = '',
species = '',
reactions = 'none',
site_density = 0.0,
phases = [],
kinetics = 'Interface',
transport = 'None',
initial_state = None):
self._type = 'surface'
phase.__init__(self, name, 2, elements, species, reactions,
initial_state)
self._pure = 0
self._kin = kinetics
self._tr = transport
self._phases = phases
self._sitedens = site_density
def build(self, p):
ph = phase.build(self, p)
e = ph.addChild("thermo")
e['model'] = 'Surface'
addFloat(e, 'site_density',self._sitedens)
k = ph.addChild("kinetics")
k['model'] = self._kin
t = ph.addChild('transport')
t['model'] = self._tr
p = ph.addChild('phaseArray',self._phases)
def conc_dim(self):
return (1, -2)
#------------------ equations of state --------------------------
class eos(writer):

40
Cantera/python/Cantera/importFromFile.py
View file

@ -1,9 +1,45 @@
import solution
import Interface
import XML
def preprocess(f):
fn = f.split('.')
prepr = 1
base = f
if len(fn) == 2:
base = fn[0]
if fn[1] == '.xml' or fn[1] == '.ctml':
prepr = 0
if prepr:
from Cantera import pip
pip.process(f)
src = base+'.xml'
else:
src = f
return src
def importPhase(file = '', name = ''):
return importPhases(file, [name])[0]
def importPhases(file = '', names = []):
"""Import multiple phase definitions.
By importing all required phases in one file with one function call,
the preprocessor and CTML parser only need to run once.
"""
s = []
root = XML.XML_Node(name = 'doc', src = file, preprocess = 1)
for nm in names:
src = '#'+nm
s.append(solution.Solution(src, root = root))
return s
def importInterface(file = '', name = '', phases = []):
#file = preprocess(file)
root = XML.XML_Node(name = 'doc', src = file, preprocess = 1)
if name:
src = file+'#'+name
else:
src = file
return solution.Solution(src)
print phases
return Interface.Interface(src = src, root = root, phases = phases)

4
Cantera/python/Cantera/pip.py
View file

@ -22,8 +22,10 @@ write()
fo.write(txt)
fo.close()
cmd = sys.executable+' '+fname+' '+name+' '+base
os.system(cmd)
err = os.system(cmd)
os.remove(fname)
if err:
sys.exit(-1)

24
Cantera/python/Cantera/solution.py
View file

@ -37,26 +37,20 @@ class Solution(ThermoPhase, Kinetics, Transport):
self.verbose = 1
fn = src.split('#')
id = ""
if len(fn) > 1: id = fn[1]
fn = fn[0]
if len(fn) > 1:
id = fn[1]
fn = fn[0]
fname = os.path.basename(fn)
ff = os.path.splitext(fname)
if ff[1] <> '.xml' and ff[1] <> '.ctml':
#if ff[1] == '.py' or ff[1] == '.in':
from Cantera import pip
pip.process(fname)
#else:
# ctmodule.ck2ctml(src, thermo_db, transport_db, ff[0]+'.xml',
# ff[0])
src = ff[0]+'.xml'
# get the 'phase' element
if src and not root:
root = XML.XML_Node(name = 'doc', src = fn, preprocess = 1)
if id:
s = XML.find_XML(src=src, root=root, id=id)
s = root.child(id = id)
else:
s = XML.find_XML(src=src, root=root, name="phase")
s = root.child(name = "phase")
# get the equation of state model
ThermoPhase.__init__(self, xml_phase=s)
@ -68,8 +62,6 @@ class Solution(ThermoPhase, Kinetics, Transport):
Transport.__init__(self, xml_phase=s, phase=self,
model = transport, loglevel=4)
#self.setState_TP(300.0, OneAtm)
def __repr__(self):
return _cantera.phase_report(self._phase_id, self.verbose)

10
Cantera/python/src/ctxml_methods.cpp
View file

@ -23,11 +23,15 @@ py_xml_del(PyObject *self, PyObject *args)
static PyObject*
py_xml_build(PyObject *self, PyObject *args)
{
int n;
int n, pre;
char* file;
if (!PyArg_ParseTuple(args, "is:xml_build", &n, &file))
if (!PyArg_ParseTuple(args, "isi:xml_build", &n, &file, &pre))
return NULL;
int iok = xml_build(n, file);
int iok;
if (pre > 0)
iok = xml_preprocess_and_build(n, file);
else
iok = xml_build(n, file);
if (iok < 0) return reportError(iok);
return Py_BuildValue("i",0);
}