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This commit is contained in:
Dave Goodwin 2003-08-15 15:45:42 +00:00
parent 6acfea61ff
commit ef8f30c7f7
11 changed files with 95 additions and 67 deletions
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8
Cantera/clib/src/ct.cpp
View file

@ -19,7 +19,7 @@
#include "transport/TransportFactory.h"
#include "ctml.h"
#include "importCTML.h"
#include "converters/ck2ctml.h"
#include "converters/ck2ct.h"
#include "Storage.h"
#include "Cabinet.h"
#include "InterfaceKinetics.h"
@ -895,9 +895,9 @@ extern "C" {
}
int DLL_EXPORT ck_to_ctml(char* in_file, char* db_file,
char* tr_file, char* out_file, char* id_tag) {
return convert_ck(in_file, db_file, tr_file, out_file, id_tag);
int DLL_EXPORT ck_to_cti(char* in_file, char* db_file,
char* tr_file, char* id_tag) {
return pip::convert_ck(in_file, db_file, tr_file, id_tag);
}
}

4
Cantera/clib/src/ct.h
View file

@ -130,8 +130,8 @@ extern "C" {
int DLL_IMPORT buildSolutionFromXML(char* src, int ixml, char* id,
int ith, int ikin);
int DLL_IMPORT ck_to_ctml(char* in_file, char* db_file,
char* tr_file, char* out_file, char* id_tag);
int DLL_IMPORT ck_to_cti(char* in_file, char* db_file,
char* tr_file, char* id_tag);
}
#endif

59
Cantera/matlab/cantera/@Kinetics/Kinetics.m
View file

@ -1,4 +1,5 @@
function k = Kinetics(r, ph, neighbor1, neighbor2)
function k = Kinetics(r, ph, neighbor1, neighbor2, neighbor3, neighbor4)
%
% KINETICS - Kinetics class constructor.
%
% Class Kinetics represents kinetics managers, which are classes
@ -6,28 +7,50 @@ function k = Kinetics(r, ph, neighbor1, neighbor2)
% attributes are specified in a CTML file.
%
%
% indices for bulk phases in a heterogeneous mechanism.
% initialize < 0 so that bulk phases will not be included.
ineighbor1 = -1;
ineighbor2 = -1;
ineighbor3 = -1;
ineighbor4 = -1;
if nargin == 1
if isa(r,'Kinetics')
% create a copy
k = r;
return
end
elseif nargin == 2
if isa(r,'XML_Node')
k.owner = 1;
i = hndl(r);
iph = hndl(ph);
ineighbor1 = -1;
ineighbor2 = -1;
k.id = kinetics_get(i,0,iph,ineighbor1,ineighbor2);
if k.id < 0
error(geterr);
end
else
k.owner = 0;
k.id = r;
error('wrong number of arguments')
end
k = class(k,'Kinetics');
else
error('wrong number of arguments');
end
if ~isa(r,'XML_Node')
error('first argument must be an XML_Node object')
end
k.owner = 1;
ixml = hndl(r);
iphase = hndl(ph)
if nargin > 2
ineighbor1 = hndl(neighbor1)
if nargin > 3
ineighbor2 = hndl(neighbor2)
if nargin > 4
ineighbor3 = hndl(neighbor3)
if nargin > 5
ineighbor4 = hndl(neighbor4)
end
end
end
end
k.id = kinetics_get(ixml,0,iphase,ineighbor1,ineighbor2,ineighbor3, ...
ineighbor4);
if k.id < 0
error(geterr);
end
k = class(k,'Kinetics');

6
Cantera/matlab/cantera/@Kinetics/private/kinetics_get.m
View file

@ -1,4 +1,4 @@
function v = kinetics_get(n, job, a, b, c, d)
function v = kinetics_get(n, job, a, b, c, d, e, f)
% KINETICS_GET - get kinetics attributes
%
if nargin == 2
@ -11,4 +11,8 @@ elseif nargin == 5
v = ctmethods(40, n, job, a, b, c);
elseif nargin == 6
v = ctmethods(40, n, job, a, b, c, d);
elseif nargin == 7
v = ctmethods(40, n, job, a, b, c, d, e);
elseif nargin == 8
v = ctmethods(40, n, job, a, b, c, d, e, f);
end

9
Cantera/matlab/cantera/private/ctfunctions.cpp
View file

@ -25,19 +25,18 @@ void ctfunctions( int nlhs, mxArray *plhs[],
switch (job) {
// convert CK file to CTML
// convert CK file to CTI
case 1:
if (nrhs < 7) {
if (nrhs < 6) {
mexErrMsgTxt("Wrong number of inputs.");
return;
}
infile = getString(prhs[2]);
dbfile = getString(prhs[3]);
trfile = getString(prhs[4]);
outfile = getString(prhs[5]);
idtag = getString(prhs[6]);
idtag = getString(prhs[5]);
iok = ck_to_ctml(infile, dbfile, trfile, outfile, idtag);
iok = ck_to_cti(infile, dbfile, trfile, idtag);
break;
// get Cantera error

6
Cantera/matlab/cantera/private/kineticsmethods.cpp
View file

@ -17,12 +17,14 @@ void kineticsmethods( int nlhs, mxArray *plhs[],
// construct a new instance
if (job == 0) {
checkNArgs(6, nrhs);
checkNArgs(8, nrhs);
int root = getInt(prhs[1]);
int iph = getInt(prhs[3]);
int in1 = getInt(prhs[4]);
int in2 = getInt(prhs[5]);
vv = newKineticsFromXML(root, iph, in1, in2);
int in3 = getInt(prhs[6]);
int in4 = getInt(prhs[7]);
vv = newKineticsFromXML(root, iph, in1, in2, in3, in4);
plhs[0] = mxCreateNumericMatrix(1,1,mxDOUBLE_CLASS,mxREAL);
double *h = mxGetPr(plhs[0]);
*h = vv;

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

@ -48,14 +48,14 @@ ct_readlog(PyObject *self, PyObject *args)
}
static PyObject *
ct_ck2ctml(PyObject *self, PyObject *args)
ct_ck2cti(PyObject *self, PyObject *args)
{
int iok;
char *infile, *thermo, *tran, *outfile, *idtag;
if (!PyArg_ParseTuple(args, "sssss:ck2ctml", &infile,
&thermo, &tran, &outfile, &idtag))
char *infile, *thermo, *tran, *idtag;
if (!PyArg_ParseTuple(args, "ssss:ck2cti", &infile,
&thermo, &tran, &idtag))
return NULL;
iok = ck_to_ctml(infile, thermo, tran, outfile, idtag);
iok = ck_to_cti(infile, thermo, tran, idtag);
if (iok == -1) { return reportCanteraError();}
return Py_BuildValue("i",iok);
}

2
Cantera/python/src/methods.h
View file

@ -83,7 +83,7 @@ static PyMethodDef ct_methods[] = {
{"get_Cantera_Error", ct_get_cantera_error, METH_VARARGS},
{"ct_print", ct_print, METH_VARARGS},
{"readlog", ct_readlog, METH_VARARGS},
{"ck2ctml", ct_ck2ctml, METH_VARARGS},
{"ck2cti", ct_ck2cti, METH_VARARGS},
{"buildSolutionFromXML", ct_buildSolutionFromXML, METH_VARARGS},
{"Flow", py_flow_new, METH_VARARGS},

40
Cantera/src/converters/ck2ct.cpp
View file

@ -312,11 +312,11 @@ namespace pip {
//cout << "dataset(\"" << idtag << "\")" << endl;
cout << "\n\n";
writeline();
cout << "#\n# The default units. These will be used for dimensional quantities" << endl
<< "# with unspecified units." << endl;
writeline();
// cout << "\n\n";
//writeline();
//cout << "#\n# The default units. These will be used for dimensional quantities" << endl
// << "# with unspecified units." << endl;
//writeline();
cout << "units(length = \"cm\", time = \"s\", quantity = \"mol\", ";
string e_unit;
@ -335,15 +335,15 @@ namespace pip {
e_unit = "eV";
cout << "act_energy = " << "\"" << e_unit << "\")\n\n";
cout << "\n\n\n";
writeline();
cout << "#\n# The phase definition. This specifies an ideal gas mixture that" << endl
<< "# includes all species and reactions defined in this file."
<< "\n#\n";
writeline();
//cout << "\n\n\n";
//writeline();
//cout << "#\n# The phase definition. This specifies an ideal gas mixture that" << endl
// << "# includes all species and reactions defined in this file."
// << "\n#\n";
//writeline();
printf("ideal_gas(name = \"%s\",\n",idtag.c_str());
printf("\nideal_gas(name = \"%s\",\n",idtag.c_str());
string enames;
int nel = r.elements.size();
@ -372,7 +372,7 @@ namespace pip {
cout << "\n\n\n";
writeline();
cout << "#\n# Species data \n#\n";
cout << "# Species data \n";
writeline();
for (i = 0; i < nsp; i++) {
@ -381,7 +381,7 @@ namespace pip {
cout << "\n\n\n";
writeline();
cout << "#\n# Reaction data \n#\n";
cout << "# Reaction data \n";
writeline();
@ -422,6 +422,7 @@ namespace pip {
int convert_ck(const char* in_file, const char* db_file,
const char* tr_file, const char* id_tag) {
ckr::CKReader r;
r.validate = true;
//int i=1;
@ -441,19 +442,18 @@ namespace pip {
try {
logfile = "ck2ct.log";
logfile = "ck2cti.log";
if (!r.read(infile, dbfile, logfile)) {
throw CanteraError("convert_ck",
"error encountered in input file " + string(infile)
+ "\nsee file ck2ct.log for more information.\n");
+ "\nsee file ck2cti.log for more information.\n");
}
cout << "#" << endl;
cout << "# Generated from file "
<< infile << "\n# by ck2ct on " << asctime(newtime) << "#\n" << endl;
<< infile << "\n# by ck2cti on " << asctime(newtime) << "#" << endl;
if (trfile != "") {
cout << "# Transport data from file "+trfile+"." << endl;
cout << "# Transport data from file "+trfile+".\n" << endl;
getTransportData(trfile);
}
ck2ct(idtag, r);
@ -461,10 +461,8 @@ namespace pip {
catch (CanteraError) {
return -1;
}
return 0;
}
}

4
Cantera/src/importCTML.cpp
View file

@ -1132,6 +1132,7 @@ next:
bool phase_ok;
string phase_id;
string msg = "";
for (int n = 0; n < np; n++) {
phase_id = phase_ids[n];
phase_ok = false;
@ -1148,10 +1149,11 @@ next:
kin.addPhase(*th[m]);
}
}
msg += " "+th[m]->id();
}
if (!phase_ok) {
throw CanteraError("importKinetics",
"phase "+phase_id+" not found.");
"phase "+phase_id+" not found. Supplied phases are:"+msg);
}
}

14
data/inputs/mkxml
View file

@ -1,9 +1,9 @@
#!/usr/bin/env bash
../../bin/ck2ctml -i gri30.inp -id gri30 -o gri30_data.xml -tr ../transport/gri30_tran.dat > gri30.in
../../bin/ck2ctml -i air.inp -o air.xml -t gri30.inp -id air -tr ../transport/gri30_tran.dat > air.in
../../bin/ck2ctml -i h2o2.inp -o h2o2.xml -id ohmech -tr ../transport/gri30_tran.dat > h2o2.in
../../bin/ck2ctml -i silane.inp -o silane.xml -id silane > silane.in
../../bin/ck2ctml -i argon.inp -o argon.xml -id argon -t gri30.inp -tr ../transport/gri30_tran.dat > argon.in
# run ck2cti to convert Chemkin-format files to Cantera format
#
../../bin/ck2cti -i gri30.inp -id gri30 -tr ../transport/gri30_tran.dat > gri30.cti
../../bin/ck2cti -i air.inp -t gri30.inp -id air -tr ../transport/gri30_tran.dat > air.cti
../../bin/ck2cti -i h2o2.inp -id ohmech -tr ../transport/gri30_tran.dat > h2o2.cti
../../bin/ck2cti -i silane.inp -id silane > silane.cti
../../bin/ck2cti -i argon.inp -id argon -t gri30.inp -tr ../transport/gri30_tran.dat > argon.cti
rm *.xml
python ./makexml.py