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This commit is contained in:
Dave Goodwin 2003-08-15 02:54:09 +00:00
parent 1fcc324d2c
commit 6acfea61ff
10 changed files with 618 additions and 570 deletions
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29
Cantera/python/Cantera/ctml_writer.py
View file

@ -453,15 +453,15 @@ class reaction(writer):
equation = '',
kf = None,
id = '',
special = []
options = []
):
self._id = id
self._e = equation
if type(special) == types.StringType:
self._special = [special]
if type(options) == types.StringType:
self._options = [options]
else:
self._special = special
self._options = options
global _reactions
self._num = len(_reactions)+1
r = ''
@ -524,9 +524,10 @@ class reaction(writer):
r['reversible'] = 'yes'
else:
r['reversible'] = 'no'
nspecial = len(self._special)
for nss in range(nspecial):
s = self._special[nss]
noptions = len(self._options)
for nss in range(noptions):
s = self._options[nss]
if s == 'duplicate':
r['duplicate'] = 'yes'
elif s == 'negative_A':
@ -603,10 +604,10 @@ class three_body_reaction(reaction):
kf = None,
efficiencies = '',
id = '',
special = []
options = []
):
reaction.__init__(self, equation, kf, id, special)
reaction.__init__(self, equation, kf, id, options)
self._type = 'threeBody'
self._effm = 1.0
self._eff = efficiencies
@ -641,11 +642,11 @@ class falloff_reaction(reaction):
efficiencies = '',
falloff = None,
id = '',
special = []
options = []
):
kf2 = (kf, kf0)
reaction.__init__(self, equation, kf2, id)
reaction.__init__(self, equation, kf2, id, options)
self._type = 'falloff'
# use a Lindemann falloff function by default
self._falloff = falloff
@ -696,11 +697,11 @@ class surface_reaction(reaction):
kf = None,
stick = None,
id = '',
special = []):
options = []):
if stick:
reaction.__init__(self, equation, stick, id)
reaction.__init__(self, equation, stick, id, options)
else:
reaction.__init__(self, equation, kf, id)
reaction.__init__(self, equation, kf, id, options)
self._type = 'surface'
#--------------

2
Cantera/src/converters/Makefile.in
View file

@ -16,7 +16,7 @@ OBJDIR = .
CXX_FLAGS = @CXXFLAGS@ $(CXX_OPT)
# Temporarily removed 'filter.o', since it was causing a compile error on Mac OS X.
OBJS = ck2ctml.o atomicWeightDB.o CKParser.o CKReader.o Reaction.o ckr_utils.o \
OBJS = atomicWeightDB.o CKParser.o CKReader.o Reaction.o ckr_utils.o \
thermoFunctions.o writelog.o ck2ct.o
CXX_INCLUDES = -I. -I..

25
Cantera/src/converters/ck2ct.cpp
View file

@ -1,7 +1,7 @@
/**
* @file ck2ctml.cpp
* @file ck2ct.cpp
*
* Convert CK-format reaction mechanism files to CTML format.
* Convert CK-format reaction mechanism files to Cantera input format.
*
*/
#ifdef WIN32
@ -11,6 +11,9 @@
#include <iostream>
#include <string>
#define USE_STRINGSTREAM
#ifdef USE_STRINGSTREAM
#include <sstream>
#endif
@ -28,8 +31,6 @@ using namespace Cantera;
namespace pip {
struct trdata {
//trdata() {name = "-";}
// string name;
int geom;
doublereal welldepth, diam, dipole, polar, rot;
};
@ -155,19 +156,6 @@ namespace pip {
}
// static void addShomate(XML_Node& node,
// const vector_fp& low, const vector_fp& high,
// doublereal minx, doublereal midx,
// doublereal maxx) {
// XML_Node& f = node.addChild("Shomate");
// if (minx != -999.0) f.addAttribute("Tmin",minx);
// if (maxx != -999.0) f.addAttribute("Tmid",midx);
// if (maxx != -999.0) f.addAttribute("Tmax",maxx);
// addFloatArray(f,"low",low.size(),low.begin());
// addFloatArray(f,"high",high.size(),high.begin());
// }
static void addFalloff(string type,
const vector_fp& params) {
if (type == "Troe") {
@ -298,6 +286,9 @@ namespace pip {
cout << ",\n efficiencies = \"" << estr << "\"";
}
}
if (rxn.isDuplicate) {
cout << ",\n options = \'duplicate\'";
}
cout << ")" << endl;
}

137
Cantera/src/importCTML.cpp
View file

@ -52,7 +52,7 @@ GasKineticsWriter* writer = 0;
vector< map<int, doublereal> > _reactiondata;
vector<string> _eqn;
vector_int _dup;
vector_int _dup, _nr, _typ;
vector<bool> _rev;
@ -773,19 +773,35 @@ namespace Cantera {
* stoichiometric coefficients have the same ratio for all
* species.
*/
static bool isDuplicateReaction(map<int, doublereal>& r1, map<int, doublereal>& r2) {
static doublereal isDuplicateReaction(map<int, doublereal>& r1, map<int, doublereal>& r2) {
map<int, doublereal>::const_iterator b = r1.begin(), e = r1.end();
int k1 = b->first;
doublereal ratio = r2[k1]/r1[k1];
if (r1[k1] == 0.0 || r2[k1] == 0.0) return false;
doublereal ratio = 0.0;
if (r1[k1] == 0.0 || r2[k1] == 0.0) goto next;
ratio = r2[k1]/r1[k1];
++b;
for (; b != e; ++b) {
k1 = b->first;
if (r1[k1] == 0.0 || r2[k1] == 0.0) return false;
if (fabs(r2[k1]/r1[k1] - ratio) > 1.e-8) return false;
if (r1[k1] == 0.0 || r2[k1] == 0.0) goto next;
if (fabs(r2[k1]/r1[k1] - ratio) > 1.e-8)
goto next;
}
return true;
return ratio;
next:
ratio = 0.0;
b = r1.begin();
k1 = b->first;
if (r1[k1] == 0.0 || r2[-k1] == 0.0) return 0.0;
ratio = r2[-k1]/r1[k1];
++b;
for (; b != e; ++b) {
k1 = b->first;
if (r1[k1] == 0.0 || r2[-k1] == 0.0) return 0.0;
if (fabs(r2[-k1]/r1[k1] - ratio) > 1.e-8)
return 0.0;
}
return ratio;
}
@ -855,56 +871,11 @@ namespace Cantera {
return false;
}
rdata.reversible = false;
string isrev = r["reversible"];
if (isrev == "yes" || isrev == "true")
rdata.reversible = true;
if (check_for_duplicates) {
doublereal c = 0.0;
map<int, doublereal> rxnstoich;
rxnstoich.clear();
int nr = rdata.reactants.size();
for (nn = 0; nn < nr; nn++) {
rxnstoich[rdata.reactants[nn]] -= rdata.rstoich[nn];
}
int np = rdata.products.size();
for (nn = 0; nn < np; nn++) {
rxnstoich[rdata.products[nn]] += rdata.pstoich[nn];
}
int nrxns = _reactiondata.size();
for (nn = 0; nn < nrxns; nn++) {
c = isDuplicateReaction(rxnstoich, _reactiondata[nn]);
if (c > 0.0
|| (c < 0.0 && rdata.reversible)
|| (c < 0.0 && _rev[nn])) {
if ((!dup || !_dup[nn])) {
string msg = string("Undeclared duplicate reactions detected: \n")
+"Reaction "+int2str(nn+1)+": "+_eqn[nn]
+"\nReaction "+int2str(i+1)+": "+eqn+"\n";
_reactiondata.clear();
_eqn.clear();
_rev.clear();
_dup.clear();
throw CanteraError("installReaction",msg);
}
}
}
_dup.push_back(dup);
_rev.push_back(rdata.reversible);
_eqn.push_back(eqn);
_reactiondata.push_back(rxnstoich);
}
rdata.equation = eqn;
rdata.reversible = false;
rdata.number = i;
rdata.rxn_number = i;
/*
* Seaarch the reaction element for the attribute "type".
* If found, then branch on the type, to fill in appropriate
* fields in rdata.
*/
string typ = r["type"];
if (typ == "falloff") {
rdata.reactionType = FALLOFF_RXN;
@ -923,6 +894,62 @@ namespace Cantera {
else if (typ != "")
throw CanteraError("installReaction",
"Unknown reaction type: " + typ);
if (check_for_duplicates) {
doublereal c = 0.0;
map<int, doublereal> rxnstoich;
rxnstoich.clear();
int nr = rdata.reactants.size();
for (nn = 0; nn < nr; nn++) {
rxnstoich[-1 - rdata.reactants[nn]] -= rdata.rstoich[nn];
}
int np = rdata.products.size();
for (nn = 0; nn < np; nn++) {
rxnstoich[rdata.products[nn]+1] += rdata.pstoich[nn];
}
int nrxns = _reactiondata.size();
for (nn = 0; nn < nrxns; nn++) {
if ((int(rdata.reactants.size()) == _nr[nn])
&& (rdata.reactionType == _typ[nn])) {
c = isDuplicateReaction(rxnstoich, _reactiondata[nn]);
if (c > 0.0
|| (c < 0.0 && rdata.reversible)
|| (c < 0.0 && _rev[nn])) {
if ((!dup || !_dup[nn])) {
string msg = string("Undeclared duplicate reactions detected: \n")
+"Reaction "+int2str(nn+1)+": "+_eqn[nn]
+"\nReaction "+int2str(i+1)+": "+eqn+"\n";
_reactiondata.clear();
_eqn.clear();
_rev.clear();
_nr.clear();
_typ.clear();
_dup.clear();
throw CanteraError("installReaction",msg);
}
//else
// break;
}
}
}
_dup.push_back(dup);
_rev.push_back(rdata.reversible);
_eqn.push_back(eqn);
_nr.push_back(rdata.reactants.size());
_typ.push_back(rdata.reactionType);
_reactiondata.push_back(rxnstoich);
}
rdata.equation = eqn;
rdata.number = i;
rdata.rxn_number = i;
/*
* Seaarch the reaction element for the attribute "type".
* If found, then branch on the type, to fill in appropriate
* fields in rdata.
*/
getRateCoefficient(r.child("rateCoeff"), kin, rdata, negA);
/*
@ -953,6 +980,8 @@ namespace Cantera {
_eqn.clear();
_dup.clear();
_nr.clear();
_typ.clear();
_reactiondata.clear();
_rev.clear();
@ -1058,6 +1087,8 @@ namespace Cantera {
writer = 0;
_eqn.clear();
_dup.clear();
_nr.clear();
_typ.clear();
_reactiondata.clear();
return true;
}

41
data/inputs/air.xml
View file

@ -1,7 +1,12 @@
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase air -->
<!-- phase air -->
<phase dim="3" id="air">
<validation>
<duplicateReactions>halt</duplicateReactions>
<thermo>warn</thermo>
</validation>
<elementArray datasrc="elements.xml"> O N Ar </elementArray>
<speciesArray datasrc="#species_data"> O O2 N NO NO2 N2O N2 AR </speciesArray>
<reactionArray datasrc="#reaction_data"/>
@ -10,10 +15,10 @@
<transport model="None"/>
</phase>
<!-- species definitions -->
<!-- species definitions -->
<speciesData id="species_data">
<!-- species O -->
<!-- species O -->
<species name="O">
<atomArray>O:1 </atomArray>
<thermo>
@ -38,7 +43,7 @@
</transport>
</species>
<!-- species O2 -->
<!-- species O2 -->
<species name="O2">
<atomArray>O:2 </atomArray>
<thermo>
@ -63,7 +68,7 @@
</transport>
</species>
<!-- species N -->
<!-- species N -->
<species name="N">
<atomArray>N:1 </atomArray>
<thermo>
@ -88,7 +93,7 @@
</transport>
</species>
<!-- species NO -->
<!-- species NO -->
<species name="NO">
<atomArray>O:1 N:1 </atomArray>
<thermo>
@ -113,7 +118,7 @@
</transport>
</species>
<!-- species NO2 -->
<!-- species NO2 -->
<species name="NO2">
<atomArray>O:2 N:1 </atomArray>
<thermo>
@ -138,7 +143,7 @@
</transport>
</species>
<!-- species N2O -->
<!-- species N2O -->
<species name="N2O">
<atomArray>O:1 N:2 </atomArray>
<thermo>
@ -163,7 +168,7 @@
</transport>
</species>
<!-- species N2 -->
<!-- species N2 -->
<species name="N2">
<atomArray>N:2 </atomArray>
<thermo>
@ -188,7 +193,7 @@
</transport>
</species>
<!-- species AR -->
<!-- species AR -->
<species name="AR">
<atomArray>Ar:1 </atomArray>
<thermo>
@ -215,7 +220,7 @@
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<!-- reaction 0001 -->
<reaction id="0001" reversible="yes" type="threeBody">
<equation>2 O + M [=] O2 + M</equation>
<rateCoeff>
@ -230,7 +235,7 @@
<products>O2:1</products>
</reaction>
<!-- reaction 0002 -->
<!-- reaction 0002 -->
<reaction id="0002" reversible="yes">
<equation>N + NO [=] N2 + O</equation>
<rateCoeff>
@ -244,7 +249,7 @@
<products>N2:1 O:1</products>
</reaction>
<!-- reaction 0003 -->
<!-- reaction 0003 -->
<reaction id="0003" reversible="yes">
<equation>N + O2 [=] NO + O</equation>
<rateCoeff>
@ -258,7 +263,7 @@
<products>O:1 NO:1</products>
</reaction>
<!-- reaction 0004 -->
<!-- reaction 0004 -->
<reaction id="0004" reversible="yes">
<equation>N2O + O [=] N2 + O2</equation>
<rateCoeff>
@ -272,7 +277,7 @@
<products>N2:1 O2:1</products>
</reaction>
<!-- reaction 0005 -->
<!-- reaction 0005 -->
<reaction id="0005" reversible="yes">
<equation>N2O + O [=] 2 NO</equation>
<rateCoeff>
@ -286,7 +291,7 @@
<products>NO:2</products>
</reaction>
<!-- reaction 0006 -->
<!-- reaction 0006 -->
<reaction id="0006" reversible="yes" type="falloff">
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
<rateCoeff>
@ -307,7 +312,7 @@
<products>N2:1 O:1</products>
</reaction>
<!-- reaction 0007 -->
<!-- reaction 0007 -->
<reaction id="0007" reversible="yes" type="threeBody">
<equation>NO + O + M [=] NO2 + M</equation>
<rateCoeff>
@ -322,7 +327,7 @@
<products>NO2:1</products>
</reaction>
<!-- reaction 0008 -->
<!-- reaction 0008 -->
<reaction id="0008" reversible="yes">
<equation>NO2 + O [=] NO + O2</equation>
<rateCoeff>

11
data/inputs/argon.xml
View file

@ -1,7 +1,12 @@
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase argon -->
<!-- phase argon -->
<phase dim="3" id="argon">
<validation>
<duplicateReactions>halt</duplicateReactions>
<thermo>warn</thermo>
</validation>
<elementArray datasrc="elements.xml"> Ar </elementArray>
<speciesArray datasrc="#species_data"> AR </speciesArray>
<reactionArray datasrc="#reaction_data"/>
@ -10,10 +15,10 @@
<transport model="None"/>
</phase>
<!-- species definitions -->
<!-- species definitions -->
<speciesData id="species_data">
<!-- species AR -->
<!-- species AR -->
<species name="AR">
<atomArray>Ar:1 </atomArray>
<thermo>

777
data/inputs/gri30.xml
View file

File diff suppressed because it is too large Load diff

93
data/inputs/h2o2.xml
View file

@ -1,7 +1,12 @@
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase ohmech -->
<!-- phase ohmech -->
<phase dim="3" id="ohmech">
<validation>
<duplicateReactions>halt</duplicateReactions>
<thermo>warn</thermo>
</validation>
<elementArray datasrc="elements.xml"> O H Ar </elementArray>
<speciesArray datasrc="#species_data"> H2 H O O2 OH H2O HO2 H2O2 AR </speciesArray>
<reactionArray datasrc="#reaction_data"/>
@ -10,10 +15,10 @@
<transport model="None"/>
</phase>
<!-- species definitions -->
<!-- species definitions -->
<speciesData id="species_data">
<!-- species H2 -->
<!-- species H2 -->
<species name="H2">
<atomArray>H:2 </atomArray>
<thermo>
@ -38,7 +43,7 @@
</transport>
</species>
<!-- species H -->
<!-- species H -->
<species name="H">
<atomArray>H:1 </atomArray>
<thermo>
@ -63,7 +68,7 @@
</transport>
</species>
<!-- species O -->
<!-- species O -->
<species name="O">
<atomArray>O:1 </atomArray>
<thermo>
@ -88,7 +93,7 @@
</transport>
</species>
<!-- species O2 -->
<!-- species O2 -->
<species name="O2">
<atomArray>O:2 </atomArray>
<thermo>
@ -113,7 +118,7 @@
</transport>
</species>
<!-- species OH -->
<!-- species OH -->
<species name="OH">
<atomArray>H:1 O:1 </atomArray>
<thermo>
@ -138,7 +143,7 @@
</transport>
</species>
<!-- species H2O -->
<!-- species H2O -->
<species name="H2O">
<atomArray>H:2 O:1 </atomArray>
<thermo>
@ -163,7 +168,7 @@
</transport>
</species>
<!-- species HO2 -->
<!-- species HO2 -->
<species name="HO2">
<atomArray>H:1 O:2 </atomArray>
<thermo>
@ -188,7 +193,7 @@
</transport>
</species>
<!-- species H2O2 -->
<!-- species H2O2 -->
<species name="H2O2">
<atomArray>H:2 O:2 </atomArray>
<thermo>
@ -213,7 +218,7 @@
</transport>
</species>
<!-- species AR -->
<!-- species AR -->
<species name="AR">
<atomArray>Ar:1 </atomArray>
<thermo>
@ -240,7 +245,7 @@
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<!-- reaction 0001 -->
<reaction id="0001" reversible="yes" type="threeBody">
<equation>2 O + M [=] O2 + M</equation>
<rateCoeff>
@ -255,7 +260,7 @@
<products>O2:1</products>
</reaction>
<!-- reaction 0002 -->
<!-- reaction 0002 -->
<reaction id="0002" reversible="yes" type="threeBody">
<equation>O + H + M [=] OH + M</equation>
<rateCoeff>
@ -270,7 +275,7 @@
<products>OH:1</products>
</reaction>
<!-- reaction 0003 -->
<!-- reaction 0003 -->
<reaction id="0003" reversible="yes">
<equation>O + H2 [=] H + OH</equation>
<rateCoeff>
@ -284,7 +289,7 @@
<products>H:1 OH:1</products>
</reaction>
<!-- reaction 0004 -->
<!-- reaction 0004 -->
<reaction id="0004" reversible="yes">
<equation>O + HO2 [=] OH + O2</equation>
<rateCoeff>
@ -298,7 +303,7 @@
<products>O2:1 OH:1</products>
</reaction>
<!-- reaction 0005 -->
<!-- reaction 0005 -->
<reaction id="0005" reversible="yes">
<equation>O + H2O2 [=] OH + HO2</equation>
<rateCoeff>
@ -312,7 +317,7 @@
<products>HO2:1 OH:1</products>
</reaction>
<!-- reaction 0006 -->
<!-- reaction 0006 -->
<reaction id="0006" reversible="yes">
<equation>H + 2 O2 [=] HO2 + O2</equation>
<rateCoeff>
@ -326,7 +331,7 @@
<products>HO2:1 O2:1</products>
</reaction>
<!-- reaction 0007 -->
<!-- reaction 0007 -->
<reaction id="0007" reversible="yes">
<equation>H + O2 + H2O [=] HO2 + H2O</equation>
<rateCoeff>
@ -340,7 +345,7 @@
<products>H2O:1 HO2:1</products>
</reaction>
<!-- reaction 0008 -->
<!-- reaction 0008 -->
<reaction id="0008" reversible="yes">
<equation>H + O2 + AR [=] HO2 + AR</equation>
<rateCoeff>
@ -354,7 +359,7 @@
<products>AR:1 HO2:1</products>
</reaction>
<!-- reaction 0009 -->
<!-- reaction 0009 -->
<reaction id="0009" reversible="yes">
<equation>H + O2 [=] O + OH</equation>
<rateCoeff>
@ -368,7 +373,7 @@
<products>O:1 OH:1</products>
</reaction>
<!-- reaction 0010 -->
<!-- reaction 0010 -->
<reaction id="0010" reversible="yes" type="threeBody">
<equation>2 H + M [=] H2 + M</equation>
<rateCoeff>
@ -383,7 +388,7 @@
<products>H2:1</products>
</reaction>
<!-- reaction 0011 -->
<!-- reaction 0011 -->
<reaction id="0011" reversible="yes">
<equation>2 H + H2 [=] 2 H2</equation>
<rateCoeff>
@ -397,7 +402,7 @@
<products>H2:2</products>
</reaction>
<!-- reaction 0012 -->
<!-- reaction 0012 -->
<reaction id="0012" reversible="yes">
<equation>2 H + H2O [=] H2 + H2O</equation>
<rateCoeff>
@ -411,7 +416,7 @@
<products>H2:1 H2O:1</products>
</reaction>
<!-- reaction 0013 -->
<!-- reaction 0013 -->
<reaction id="0013" reversible="yes" type="threeBody">
<equation>H + OH + M [=] H2O + M</equation>
<rateCoeff>
@ -426,7 +431,7 @@
<products>H2O:1</products>
</reaction>
<!-- reaction 0014 -->
<!-- reaction 0014 -->
<reaction id="0014" reversible="yes">
<equation>H + HO2 [=] O + H2O</equation>
<rateCoeff>
@ -440,7 +445,7 @@
<products>H2O:1 O:1</products>
</reaction>
<!-- reaction 0015 -->
<!-- reaction 0015 -->
<reaction id="0015" reversible="yes">
<equation>H + HO2 [=] O2 + H2</equation>
<rateCoeff>
@ -454,7 +459,7 @@
<products>H2:1 O2:1</products>
</reaction>
<!-- reaction 0016 -->
<!-- reaction 0016 -->
<reaction id="0016" reversible="yes">
<equation>H + HO2 [=] 2 OH</equation>
<rateCoeff>
@ -468,7 +473,7 @@
<products>OH:2</products>
</reaction>
<!-- reaction 0017 -->
<!-- reaction 0017 -->
<reaction id="0017" reversible="yes">
<equation>H + H2O2 [=] HO2 + H2</equation>
<rateCoeff>
@ -482,7 +487,7 @@
<products>H2:1 HO2:1</products>
</reaction>
<!-- reaction 0018 -->
<!-- reaction 0018 -->
<reaction id="0018" reversible="yes">
<equation>H + H2O2 [=] OH + H2O</equation>
<rateCoeff>
@ -496,7 +501,7 @@
<products>H2O:1 OH:1</products>
</reaction>
<!-- reaction 0019 -->
<!-- reaction 0019 -->
<reaction id="0019" reversible="yes">
<equation>OH + H2 [=] H + H2O</equation>
<rateCoeff>
@ -510,7 +515,7 @@
<products>H:1 H2O:1</products>
</reaction>
<!-- reaction 0020 -->
<!-- reaction 0020 -->
<reaction id="0020" reversible="yes" type="falloff">
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
<rateCoeff>
@ -531,7 +536,7 @@
<products>H2O2:1</products>
</reaction>
<!-- reaction 0021 -->
<!-- reaction 0021 -->
<reaction id="0021" reversible="yes">
<equation>2 OH [=] O + H2O</equation>
<rateCoeff>
@ -545,8 +550,8 @@
<products>H2O:1 O:1</products>
</reaction>
<!-- reaction 0022 -->
<reaction id="0022" reversible="yes">
<!-- reaction 0022 -->
<reaction duplicate="yes" id="0022" reversible="yes">
<equation>OH + HO2 [=] O2 + H2O</equation>
<rateCoeff>
<Arrhenius>
@ -559,8 +564,8 @@
<products>H2O:1 O2:1</products>
</reaction>
<!-- reaction 0023 -->
<reaction id="0023" reversible="yes">
<!-- reaction 0023 -->
<reaction duplicate="yes" id="0023" reversible="yes">
<equation>OH + H2O2 [=] HO2 + H2O</equation>
<rateCoeff>
<Arrhenius>
@ -573,8 +578,8 @@
<products>H2O:1 HO2:1</products>
</reaction>
<!-- reaction 0024 -->
<reaction id="0024" reversible="yes">
<!-- reaction 0024 -->
<reaction duplicate="yes" id="0024" reversible="yes">
<equation>OH + H2O2 [=] HO2 + H2O</equation>
<rateCoeff>
<Arrhenius>
@ -587,8 +592,8 @@
<products>H2O:1 HO2:1</products>
</reaction>
<!-- reaction 0025 -->
<reaction id="0025" reversible="yes">
<!-- reaction 0025 -->
<reaction duplicate="yes" id="0025" reversible="yes">
<equation>2 HO2 [=] O2 + H2O2</equation>
<rateCoeff>
<Arrhenius>
@ -601,8 +606,8 @@
<products>O2:1 H2O2:1</products>
</reaction>
<!-- reaction 0026 -->
<reaction id="0026" reversible="yes">
<!-- reaction 0026 -->
<reaction duplicate="yes" id="0026" reversible="yes">
<equation>2 HO2 [=] O2 + H2O2</equation>
<rateCoeff>
<Arrhenius>
@ -615,8 +620,8 @@
<products>O2:1 H2O2:1</products>
</reaction>
<!-- reaction 0027 -->
<reaction id="0027" reversible="yes">
<!-- reaction 0027 -->
<reaction duplicate="yes" id="0027" reversible="yes">
<equation>OH + HO2 [=] O2 + H2O</equation>
<rateCoeff>
<Arrhenius>

65
data/inputs/silane.xml
View file

@ -1,7 +1,12 @@
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase silane -->
<!-- phase silane -->
<phase dim="3" id="silane">
<validation>
<duplicateReactions>halt</duplicateReactions>
<thermo>warn</thermo>
</validation>
<elementArray datasrc="elements.xml"> Si H He </elementArray>
<speciesArray datasrc="#species_data">
H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
@ -12,10 +17,10 @@
<transport model="None"/>
</phase>
<!-- species definitions -->
<!-- species definitions -->
<speciesData id="species_data">
<!-- species H2 -->
<!-- species H2 -->
<species name="H2">
<atomArray>H:2 </atomArray>
<thermo>
@ -32,7 +37,7 @@
</thermo>
</species>
<!-- species H -->
<!-- species H -->
<species name="H">
<atomArray>H:1 </atomArray>
<thermo>
@ -49,7 +54,7 @@
</thermo>
</species>
<!-- species HE -->
<!-- species HE -->
<species name="HE">
<atomArray>He:1 </atomArray>
<thermo>
@ -66,7 +71,7 @@
</thermo>
</species>
<!-- species SIH4 -->
<!-- species SIH4 -->
<species name="SIH4">
<atomArray>H:4 Si:1 </atomArray>
<thermo>
@ -83,7 +88,7 @@
</thermo>
</species>
<!-- species SI -->
<!-- species SI -->
<species name="SI">
<atomArray>Si:1 </atomArray>
<thermo>
@ -100,7 +105,7 @@
</thermo>
</species>
<!-- species SIH -->
<!-- species SIH -->
<species name="SIH">
<atomArray>H:1 Si:1 </atomArray>
<thermo>
@ -117,7 +122,7 @@
</thermo>
</species>
<!-- species SIH2 -->
<!-- species SIH2 -->
<species name="SIH2">
<atomArray>H:2 Si:1 </atomArray>
<thermo>
@ -134,7 +139,7 @@
</thermo>
</species>
<!-- species SIH3 -->
<!-- species SIH3 -->
<species name="SIH3">
<atomArray>H:3 Si:1 </atomArray>
<thermo>
@ -151,7 +156,7 @@
</thermo>
</species>
<!-- species H3SISIH -->
<!-- species H3SISIH -->
<species name="H3SISIH">
<atomArray>H:4 Si:2 </atomArray>
<thermo>
@ -168,7 +173,7 @@
</thermo>
</species>
<!-- species SI2H6 -->
<!-- species SI2H6 -->
<species name="SI2H6">
<atomArray>H:6 Si:2 </atomArray>
<thermo>
@ -185,7 +190,7 @@
</thermo>
</species>
<!-- species H2SISIH2 -->
<!-- species H2SISIH2 -->
<species name="H2SISIH2">
<atomArray>H:4 Si:2 </atomArray>
<thermo>
@ -202,7 +207,7 @@
</thermo>
</species>
<!-- species SI3H8 -->
<!-- species SI3H8 -->
<species name="SI3H8">
<atomArray>H:8 Si:3 </atomArray>
<thermo>
@ -219,7 +224,7 @@
</thermo>
</species>
<!-- species SI2 -->
<!-- species SI2 -->
<species name="SI2">
<atomArray>Si:2 </atomArray>
<thermo>
@ -236,7 +241,7 @@
</thermo>
</species>
<!-- species SI3 -->
<!-- species SI3 -->
<species name="SI3">
<atomArray>Si:3 </atomArray>
<thermo>
@ -255,7 +260,7 @@
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<!-- reaction 0001 -->
<reaction id="0001" reversible="yes">
<equation>SIH4 + H [=] SIH3 + H2</equation>
<rateCoeff>
@ -269,7 +274,7 @@
<products>H2:1 SIH3:1</products>
</reaction>
<!-- reaction 0002 -->
<!-- reaction 0002 -->
<reaction id="0002" reversible="yes" type="threeBody">
<equation>SIH4 + M [=] SIH3 + H + M</equation>
<rateCoeff>
@ -283,7 +288,7 @@
<products>H:1 SIH3:1</products>
</reaction>
<!-- reaction 0003 -->
<!-- reaction 0003 -->
<reaction id="0003" reversible="yes">
<equation>SIH3 + H [=] SIH2 + H2</equation>
<rateCoeff>
@ -297,7 +302,7 @@
<products>H2:1 SIH2:1</products>
</reaction>
<!-- reaction 0004 -->
<!-- reaction 0004 -->
<reaction id="0004" reversible="yes" type="threeBody">
<equation>SI + SI + M [=] SI2 + M</equation>
<rateCoeff>
@ -311,7 +316,7 @@
<products>SI2:1</products>
</reaction>
<!-- reaction 0005 -->
<!-- reaction 0005 -->
<reaction id="0005" reversible="yes">
<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
<rateCoeff>
@ -325,7 +330,7 @@
<products>H2:1 H3SISIH:1</products>
</reaction>
<!-- reaction 0006 -->
<!-- reaction 0006 -->
<reaction id="0006" reversible="yes">
<equation>SIH + H2 [=] SIH2 + H</equation>
<rateCoeff>
@ -339,7 +344,7 @@
<products>H:1 SIH2:1</products>
</reaction>
<!-- reaction 0007 -->
<!-- reaction 0007 -->
<reaction id="0007" reversible="yes">
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
<rateCoeff>
@ -353,7 +358,7 @@
<products>H:1 H3SISIH:1</products>
</reaction>
<!-- reaction 0008 -->
<!-- reaction 0008 -->
<reaction id="0008" reversible="yes">
<equation>SI + H2 [=] SIH + H</equation>
<rateCoeff>
@ -367,7 +372,7 @@
<products>H:1 SIH:1</products>
</reaction>
<!-- reaction 0009 -->
<!-- reaction 0009 -->
<reaction id="0009" reversible="yes" type="falloff">
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
<rateCoeff>
@ -388,7 +393,7 @@
<products>H2:1 SIH2:1</products>
</reaction>
<!-- reaction 0010 -->
<!-- reaction 0010 -->
<reaction id="0010" reversible="yes" type="falloff">
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
<rateCoeff>
@ -409,7 +414,7 @@
<products>H2SISIH2:1</products>
</reaction>
<!-- reaction 0011 -->
<!-- reaction 0011 -->
<reaction id="0011" reversible="yes" type="falloff">
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
<rateCoeff>
@ -430,7 +435,7 @@
<products>SIH4:1 H3SISIH:1</products>
</reaction>
<!-- reaction 0012 -->
<!-- reaction 0012 -->
<reaction id="0012" reversible="yes" type="falloff">
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
<rateCoeff>
@ -451,7 +456,7 @@
<products>SI2H6:1 SIH2:1</products>
</reaction>
<!-- reaction 0013 -->
<!-- reaction 0013 -->
<reaction id="0013" reversible="yes" type="falloff">
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
<rateCoeff>
@ -472,7 +477,7 @@
<products>H2:1 H3SISIH:1</products>
</reaction>
<!-- reaction 0014 -->
<!-- reaction 0014 -->
<reaction id="0014" reversible="yes" type="falloff">
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
<rateCoeff>

8
tools/src/Makefile.in
View file

@ -9,7 +9,7 @@ LCXX_FLAGS = -L$(LIBDIR) @CXXFLAGS@
LOCAL_LIBS = -lcantera @math_libs@ @LAPACK_LIBRARY@ @BLAS_LIBRARY@ -lctcxx
LCXX_END_LIBS = @LCXX_END_LIBS@
OBJS = ck2ctml.o
OBJS = ck2cti.o
DEPENDS = $(OBJS:.o=.d)
@ -20,10 +20,10 @@ CANTERALIB_DEP = @buildlib@/libcantera.a \
.cpp.o:
@CXX@ -c $< @DEFS@ $(INCDIR) @CXXFLAGS@ $(CXX_FLAGS)
all: $(BINDIR)/ck2ctml
all: $(BINDIR)/ck2cti
$(BINDIR)/ck2ctml: ck2ctml.o $(CONVLIB_DEP) $(CANTERALIB_DEP)
@CXX@ -o $(BINDIR)/ck2ctml ck2ctml.o $(LCXX_FLAGS) -lconverters $(LOCAL_LIBS) \
$(BINDIR)/ck2cti: ck2cti.o $(CONVLIB_DEP) $(CANTERALIB_DEP)
@CXX@ -o $(BINDIR)/ck2cti ck2cti.o $(LCXX_FLAGS) -lconverters $(LOCAL_LIBS) \
$(LCXX_END_LIBS)
clean:
$(RM) *.o *.*~