research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[test_problems] replace convenience wrapper classes by C++ Solution

Browse source 
- Remove dependence on IdealGasMix.h
This commit is contained in:
Ingmar Schoegl 2019-10-26 18:30:09 -05:00 • committed by Ray Speth
parent 40ae5b5fb5
commit a0350925a7
16 changed files with 170 additions and 145 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

12
test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp
View file

@ -1,6 +1,9 @@
#include "cantera/IdealGasMix.h"
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
#include <cstdio>
#include "cantera/thermo/IdealGasPhase.h"
#include <iostream>
using namespace std;
using namespace Cantera;
@ -11,8 +14,8 @@ int main(int argc, char** argv)
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
try {
suppress_deprecation_warnings();
IdealGasPhase* gas = new IdealGasMix("air_below6000K.cti","air_below6000K");
auto sol = newSolution("air_below6000K.cti", "air_below6000K");
auto gas = getIdealGasPhasePtr(sol);
vector_fp IndVar2(6, 0.0);
IndVar2[0] = 1.5E5;
@ -79,7 +82,6 @@ int main(int argc, char** argv)
fprintf(FF,"\n");
}
}
delete gas;
fclose(FF);
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;

19
test_problems/CpJump/CpJump.cpp
View file

@ -1,7 +1,9 @@
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealGasPhase.h"
#include <iostream>
using namespace std;
using namespace Cantera;
@ -12,17 +14,18 @@ int main(int argc, char** argv)
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
try {
IdealGasMix g("bad_air.xml", "air");
auto sol = newSolution("bad_air.xml", "air");
auto gas = getIdealGasPhasePtr(sol);
double pres = 1.0E5;
g.setState_TPX(1000.1, pres, "O2:0.4, N2:0.6");
g.equilibrate("TP", "auto");
double enth = g.enthalpy_mass();
gas->setState_TPX(1000.1, pres, "O2:0.4, N2:0.6");
gas->equilibrate("TP", "auto");
double enth = gas->enthalpy_mass();
printf(" enth = %g\n", enth);
enth -= 2.0E2;
printf("attempted equil at (H,P) = %10.5g, %10.5g\n", enth, pres);
g.setState_HP(enth, pres);
g.equilibrate("HP", "auto");
enth = g.enthalpy_mass();
gas->setState_HP(enth, pres);
gas->equilibrate("HP", "auto");
enth = gas->enthalpy_mass();
printf(" enth = %g\n", enth);

3
test_problems/VPsilane_test/silane_equil.cpp
View file

@ -1,10 +1,11 @@
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealSolnGasVPSS.h"
#include "cantera/thermo/ThermoFactory.h"
#include <iostream>
using namespace std;
using namespace Cantera;

26
test_problems/cxx_ex/equil_example1.cpp
View file

@ -9,7 +9,10 @@
#include "example_utils.h"
#include "cantera/IdealGasMix.h"
#include "cantera/base/Solution.h"
#include "cantera/thermo/IdealGasPhase.h"
#include <iostream>
using namespace Cantera;
//-------------------------------------------------------------------
@ -19,12 +22,12 @@ using namespace Cantera;
template<class G, class V>
void makeEquilDataLabels(const G& gas, V& names)
{
size_t nsp = gas.nSpecies();
size_t nsp = gas->nSpecies();
names.resize(nsp + 2);
names[0] = "Temperature (K)";
names[1] = "Pressure (Pa)";
for (size_t k = 0; k < nsp; k++) {
names[2+k] = gas.speciesName(k);
names[2+k] = gas->speciesName(k);
}
}
@ -59,29 +62,30 @@ int equil_example1(int job)
}
// create a gas mixture, and set its state
IdealGasMix gas("silane.xml", "silane");
size_t nsp = gas.nSpecies();
auto sol = newSolution("silane.xml", "silane");
auto gas = getIdealGasPhasePtr(sol);
size_t nsp = gas->nSpecies();
int ntemps = 50; // number of temperatures
Array2D output(nsp+2, ntemps);
// main loop
doublereal temp;
doublereal thigh = gas.maxTemp();
doublereal thigh = gas->maxTemp();
doublereal tlow = 500.0;
doublereal dt = (thigh - tlow)/(ntemps);
doublereal pres = 0.01*OneAtm;
for (int i = 0; i < ntemps; i++) {
temp = tlow + dt*i;
if (temp > gas.maxTemp()) {
if (temp > gas->maxTemp()) {
break;
}
gas.setState_TPX(temp, pres, "SIH4:0.01, H2:0.99");
gas->setState_TPX(temp, pres, "SIH4:0.01, H2:0.99");
gas.equilibrate("TP");
gas->equilibrate("TP");
output(0,i) = temp;
output(1,i) = gas.pressure();
gas.getMoleFractions(&output(2,i));
output(1,i) = gas->pressure();
gas->getMoleFractions(&output(2,i));
}

28
test_problems/cxx_ex/kinetics_example1.cpp
View file

@ -8,7 +8,7 @@
// at https://cantera.org/license.txt for license and copyright information.
#include "cantera/zerodim.h"
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "example_utils.h"
using namespace Cantera;
using namespace std;
@ -27,8 +27,8 @@ int kinetics_example1(int job)
{
try {
cout << "Ignition simulation using class IdealGasMix "
<< "with file gri30.cti."
cout << "Ignition simulation using class IdealGasPhase "
<< "with file gri30.yaml."
<< endl;
if (job >= 1) {
@ -42,22 +42,20 @@ int kinetics_example1(int job)
// create an ideal gas mixture that corresponds to GRI-Mech
// 3.0
IdealGasMix gas("gri30.xml", "gri30");
auto sol = newSolution("gri30.yaml", "gri30", "None");
auto gas = getIdealGasPhasePtr(sol);
// set the state
gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
size_t kk = gas.nSpecies();
gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
size_t kk = gas->nSpecies();
// create a reactor
Reactor r;
r.insert(sol);
// create a reservoir to represent the environment
Reservoir env;
// specify the thermodynamic property and kinetics managers
r.setThermoMgr(gas);
r.setKineticsMgr(gas);
env.setThermoMgr(gas);
env.insert(sol);
// create a flexible, insulating wall between the reactor and the
// environment
@ -83,19 +81,19 @@ int kinetics_example1(int job)
// create a 2D array to hold the output variables,
// and store the values for the initial state
Array2D soln(kk+4, 1);
saveSoln(0, 0.0, gas, soln);
saveSoln(0, 0.0, sol->thermo(), soln);
// main loop
for (int i = 1; i <= nsteps; i++) {
tm = i*dt;
sim.advance(tm);
saveSoln(tm, gas, soln);
saveSoln(tm, sol->thermo(), soln);
}
// make a Tecplot data file and an Excel spreadsheet
string plotTitle = "kinetics example 1: constant-pressure ignition";
plotSoln("kin1.dat", "TEC", plotTitle, gas, soln);
plotSoln("kin1.csv", "XL", plotTitle, gas, soln);
plotSoln("kin1.dat", "TEC", plotTitle, sol->thermo(), soln);
plotSoln("kin1.csv", "XL", plotTitle, sol->thermo(), soln);
// print final temperature
cout << " Tfinal = " << r.temperature() << endl;

28
test_problems/cxx_ex/kinetics_example3.cpp
View file

@ -8,7 +8,7 @@
// at https://cantera.org/license.txt for license and copyright information.
#include "cantera/zerodim.h"
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "example_utils.h"
using namespace Cantera;
@ -29,8 +29,8 @@ int kinetics_example3(int job)
{
try {
cout << "Ignition simulation using class IdealGasMix "
<< "with file gri30.cti."
cout << "Ignition simulation using class IdealGasPhase "
<< "with file gri30.yaml."
<< endl;
if (job >= 1) {
@ -44,22 +44,20 @@ int kinetics_example3(int job)
// create an ideal gas mixture that corresponds to GRI-Mech
// 3.0
IdealGasMix gas("gri30.xml", "gri30");
auto sol = newSolution("gri30.yaml", "gri30", "None");
auto gas = getIdealGasPhasePtr(sol);
// set the state
gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
size_t kk = gas.nSpecies();
gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
size_t kk = gas->nSpecies();
// create a reactor
ConstPressureReactor r;
r.insert(sol);
// create a reservoir to represent the environment
Reservoir env;
// specify the thermodynamic property and kinetics managers
r.setThermoMgr(gas);
r.setKineticsMgr(gas);
env.setThermoMgr(gas);
env.insert(sol);
// create a flexible, insulating wall between the reactor and the
// environment
@ -81,19 +79,19 @@ int kinetics_example3(int job)
// create a 2D array to hold the output variables,
// and store the values for the initial state
Array2D soln(kk+4, 1);
saveSoln(0, 0.0, gas, soln);
saveSoln(0, 0.0, sol->thermo(), soln);
// main loop
for (int i = 1; i <= nsteps; i++) {
tm = i*dt;
sim.advance(tm);
saveSoln(tm, gas, soln);
saveSoln(tm, sol->thermo(), soln);
}
// make a Tecplot data file and an Excel spreadsheet
std::string plotTitle = "kinetics example 3: constant-pressure ignition";
plotSoln("kin3.dat", "TEC", plotTitle, gas, soln);
plotSoln("kin3.csv", "XL", plotTitle, gas, soln);
plotSoln("kin3.dat", "TEC", plotTitle, sol->thermo(), soln);
plotSoln("kin3.csv", "XL", plotTitle, sol->thermo(), soln);
// print final temperature

8
test_problems/cxx_ex/output_blessed.txt
View file

@ -9,7 +9,7 @@
>>>>> example 1
Description:
Ignition simulation using class IdealGasMix with file gri30.cti.
Ignition simulation using class IdealGasPhase with file gri30.yaml.
Constant-pressure ignition of a hydrogen/oxygen/nitrogen mixture
beginning at T = 1001 K and P = 1 atm.
Tfinal = 2663.78
@ -23,7 +23,7 @@ Output files:
>>>>> example 2
Description:
Ignition simulation using class IdealGasMix with file gri30.cti.
Ignition simulation using class IdealGasPhase with file gri30.yaml.
Constant-pressure ignition of a hydrogen/oxygen/nitrogen mixture
beginning at T = 1001 K and P = 1 atm.
Tfinal = 2663.78
@ -82,7 +82,7 @@ Output files:
>>>>> example 5
>>>>> example 4
Description:
Mixture-averaged transport properties.
@ -95,7 +95,7 @@ Output files:
>>>>> example 6
>>>>> example 5
Description:
Multicomponent transport properties.

24
test_problems/cxx_ex/rxnpath_example1.cpp
View file

@ -9,15 +9,15 @@
#include "cantera/zerodim.h"
#include "example_utils.h"
#include "cantera/reactionpaths.h"
#include "cantera/IdealGasMix.h"
#include "cantera/kinetics/ReactionPath.h"
#include "cantera/thermo/IdealGasPhase.h"
using namespace Cantera;
using std::cout;
using std::endl;
void writeRxnPathDiagram(double time, ReactionPathBuilder& b,
IdealGasMix& gas, std::ostream& logfile, std::ostream& outfile)
Kinetics& kin, std::ostream& logfile, std::ostream& outfile)
{
// create a new empty diagram
ReactionPathDiagram d;
@ -63,7 +63,7 @@ void writeRxnPathDiagram(double time, ReactionPathBuilder& b,
d.title = fmt::format("time = {} (s)", time);
// build the diagram following elemental nitrogen
b.build(gas, "N", logfile, d);
b.build(kin, "N", logfile, d);
// write an input file for 'dot'
d.exportToDot(outfile);
@ -88,19 +88,17 @@ int rxnpath_example1(int job)
// create an ideal gas mixture that corresponds to GRI-Mech
// 3.0
IdealGasMix gas("gri30.xml", "gri30");
gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
auto sol = newSolution("gri30.yaml", "gri30", "None");
auto gas = getIdealGasPhasePtr(sol);
gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
// create a reactor
Reactor r;
r.insert(sol);
// create a reservoir to represent the environment
Reservoir env;
// specify the thermodynamic property and kinetics managers
r.setThermoMgr(gas);
r.setKineticsMgr(gas);
env.setThermoMgr(gas);
env.insert(sol);
// create a flexible, insulating wall between the reactor and the
// environment
@ -126,13 +124,13 @@ int rxnpath_example1(int job)
ReactionPathBuilder b;
std::ofstream rplog("rp1.log"); // log file
std::ofstream rplot("rp1.dot"); // output file
b.init(rplog, gas); // initialize
b.init(rplog, sol->kinetics()); // initialize
// main loop
for (int i = 1; i <= nsteps; i++) {
tm = i*dt;
sim.advance(tm);
writeRxnPathDiagram(tm, b, gas, rplog, rplot);
writeRxnPathDiagram(tm, b, sol->kinetics(), rplog, rplot);
}
// print final temperature

17
test_problems/cxx_ex/transport_example1.cpp
View file

@ -9,7 +9,7 @@
#include "cantera/transport.h"
#include "example_utils.h"
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealGasPhase.h"
using namespace Cantera;
using std::cout;
@ -30,17 +30,18 @@ int transport_example1(int job)
// create a gas mixture, and set its state
IdealGasMix gas("gri30.xml", "gri30");
auto sol = newSolution("gri30.yaml", "gri30", "Mix");
auto gas = getIdealGasPhasePtr(sol);
doublereal temp = 500.0;
doublereal pres = 2.0*OneAtm;
gas.setState_TPX(temp, pres, "H2:1.0, CH4:0.1");
gas->setState_TPX(temp, pres, "H2:1.0, CH4:0.1");
// create a transport manager that implements
// mixture-averaged transport properties
Transport* tr = newTransportMgr("Mix", &gas);
auto tr = sol->transportPtr();
size_t nsp = gas.nSpecies();
size_t nsp = gas->nSpecies();
// create a 2D array to hold the outputs
@ -50,7 +51,7 @@ int transport_example1(int job)
// main loop
for (int i = 0; i < ntemps; i++) {
temp = 500.0 + 100.0*i;
gas.setState_TP(temp, pres);
gas->setState_TP(temp, pres);
output(0,i) = temp;
output(1,i) = tr->viscosity();
output(2,i) = tr->thermalConductivity();
@ -60,8 +61,8 @@ int transport_example1(int job)
// make a Tecplot data file and an Excel spreadsheet
std::string plotTitle = "transport example 1: "
"mixture-averaged transport properties";
plotTransportSoln("tr1.dat", "TEC", plotTitle, gas, output);
plotTransportSoln("tr1.csv", "XL", plotTitle, gas, output);
plotTransportSoln("tr1.dat", "TEC", plotTitle, sol->thermo(), output);
plotTransportSoln("tr1.csv", "XL", plotTitle, sol->thermo(), output);
// print final temperature
cout << "Output files:" << endl

19
test_problems/cxx_ex/transport_example2.cpp
View file

@ -9,7 +9,7 @@
#include "cantera/transport.h"
#include "example_utils.h"
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealGasPhase.h"
using namespace Cantera;
using std::cout;
@ -30,17 +30,18 @@ int transport_example2(int job)
// create a gas mixture, and set its state
IdealGasMix gas("gri30.xml", "gri30");
auto sol = newSolution("gri30.yaml", "gri30", "Multi");
auto gas = getIdealGasPhasePtr(sol);
doublereal temp = 2000.0;
doublereal pres = 2.0*OneAtm;
gas.setState_TPX(temp, pres, "H2:1.0, O2:0.5, CH4:0.1, N2:0.2");
gas.equilibrate("TP");
gas->setState_TPX(temp, pres, "H2:1.0, O2:0.5, CH4:0.1, N2:0.2");
gas->equilibrate("TP");
// create a transport manager that implements
// multicomponent transport properties
Transport* tr = newTransportMgr("Multi", &gas);
size_t nsp = gas.nSpecies();
auto tr = sol->transportPtr();
size_t nsp = gas->nSpecies();
// create a 2D array to hold the outputs
int ntemps = 20;
@ -49,7 +50,7 @@ int transport_example2(int job)
// main loop
for (int i = 0; i < ntemps; i++) {
temp = 500.0 + 100.0*i;
gas.setState_TP(temp, pres);
gas->setState_TP(temp, pres);
output(0,i) = temp;
output(1,i) = tr->viscosity();
output(2,i) = tr->thermalConductivity();
@ -59,8 +60,8 @@ int transport_example2(int job)
// make a Tecplot data file and an Excel spreadsheet
std::string plotTitle = "transport example 2: "
"multicomponent transport properties";
plotTransportSoln("tr2.dat", "TEC", plotTitle, gas, output);
plotTransportSoln("tr2.csv", "XL", plotTitle, gas, output);
plotTransportSoln("tr2.dat", "TEC", plotTitle, sol->thermo(), output);
plotTransportSoln("tr2.csv", "XL", plotTitle, sol->thermo(), output);
// print final temperature
cout << "Output files:" << endl

37
test_problems/mixGasTransport/mixGasTransport.cpp
View file

@ -3,6 +3,9 @@
* test problem for mixture transport
*/
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
// Example
//
// Test case for mixture transport in a gas
@ -17,10 +20,10 @@
// perhaps, later, an analytical solution could be added
#include "cantera/transport.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/transport/MixTransport.h"
#include "cantera/IdealGasMix.h"
#include <cstdio>
#include <iostream>
using namespace std;
using namespace Cantera;
@ -33,8 +36,9 @@ int main(int argc, char** argv)
string infile = "diamond.xml";
try {
IdealGasMix g("gri30.xml", "gri30_mix");
size_t nsp = g.nSpecies();
auto sol = newSolution("gri30.yaml", "gri30", "Mix");
auto gas = getIdealGasPhasePtr(sol);
size_t nsp = gas->nSpecies();
double pres = 1.0E5;
vector_fp Xset(nsp, 0.0);
Xset[0] = 0.269205 ;
@ -129,17 +133,16 @@ int main(int argc, char** argv)
grad_T[0] = (T2 - T1) / dist;
grad_T[1] = (T3 - T1) / dist;
int log_level = 0;
Transport* tran = newTransportMgr("Mix", &g, log_level=0);
MixTransport* tranMix = dynamic_cast<MixTransport*>(tran);
g.setState_TPX(1500.0, pres, Xset.data());
auto tran = sol->transportPtr();
auto tranMix = dynamic_pointer_cast<MixTransport>(tran);
gas->setState_TPX(1500.0, pres, Xset.data());
vector_fp mixDiffs(nsp, 0.0);
tranMix->getMixDiffCoeffs(mixDiffs.data());
printf(" Dump of the mixture Diffusivities:\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]);
}
@ -148,7 +151,7 @@ int main(int argc, char** argv)
tranMix->getSpeciesViscosities(specVisc.data());
printf(" Dump of the species viscosities:\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]);
}
@ -156,27 +159,27 @@ int main(int argc, char** argv)
tranMix->getThermalDiffCoeffs(thermDiff.data());
printf(" Dump of the Thermal Diffusivities :\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.5g\n", sss.c_str(), thermDiff[k]);
}
printf("Viscosity and thermal Cond vs. T\n");
for (size_t k = 0; k < 10; k++) {
T1 = 400. + 100. * k;
g.setState_TPX(T1, pres, Xset.data());
gas->setState_TPX(T1, pres, Xset.data());
double visc = tran->viscosity();
double cond = tran->thermalConductivity();
printf(" %13.4g %13.4g %13.4g\n", T1, visc, cond);
}
g.setState_TPX(T1, pres, Xset.data());
gas->setState_TPX(T1, pres, Xset.data());
Array2D Bdiff(nsp, nsp, 0.0);
printf("Binary Diffusion Coefficients H2 vs species\n");
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
}
@ -186,7 +189,7 @@ int main(int argc, char** argv)
tranMix->getMobilities(specMob.data());
printf(" Dump of the species mobilities:\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.4g\n", sss.c_str(), specMob[k]);
}
@ -200,7 +203,7 @@ int main(int argc, char** argv)
double max1 = 0.0;
double max2 = 0.0;
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.4g %13.4g\n", sss.c_str(), fluxes(k,0), fluxes(k,1));
sum1 += fluxes(k,0);
if (fabs(fluxes(k,0)) > max1) {

38
test_problems/multiGasTransport/multiGasTransport.cpp
View file

@ -3,6 +3,9 @@
* test problem for multi transport
*/
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
// Example
//
// Test case for mixture transport in a gas
@ -17,11 +20,10 @@
// perhaps, later, an analytical solution could be added
#include "cantera/transport.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/transport/MultiTransport.h"
#include "cantera/IdealGasMix.h"
#include <cstdio>
#include <iostream>
using namespace std;
using namespace Cantera;
@ -42,8 +44,9 @@ int main(int argc, char** argv)
string infile = "diamond.xml";
try {
IdealGasMix g("gri30.xml", "gri30_mix");
size_t nsp = g.nSpecies();
auto sol = newSolution("gri30.yaml", "gri30", "Multi");
auto gas = getIdealGasPhasePtr(sol);
size_t nsp = gas->nSpecies();
double pres = 1.0E5;
vector_fp Xset(nsp, 0.0);
Xset[0] = 0.269205 ;
@ -138,16 +141,15 @@ int main(int argc, char** argv)
grad_T[0] = (T2 - T1) / dist;
grad_T[1] = (T3 - T1) / dist;
int log_level = 0;
Transport* tran = newTransportMgr("Multi", &g, log_level=0);
MultiTransport* tranMix = dynamic_cast<MultiTransport*>(tran);
g.setState_TPX(1500.0, pres, Xset.data());
auto tran = sol->transportPtr();
auto tranMix = dynamic_pointer_cast<MultiTransport>(tran);
gas->setState_TPX(1500.0, pres, Xset.data());
vector_fp mixDiffs(nsp, 0.0);
tranMix->getMixDiffCoeffs(mixDiffs.data());
printf(" Dump of the mixture Diffusivities:\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.2g\n", sss.c_str(), mixDiffs[k]);
}
@ -155,7 +157,7 @@ int main(int argc, char** argv)
tranMix->getSpeciesViscosities(specVisc.data());
printf(" Dump of the species viscosities:\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.4g\n", sss.c_str(), specVisc[k]);
}
@ -163,7 +165,7 @@ int main(int argc, char** argv)
tranMix->getThermalDiffCoeffs(thermDiff.data());
printf(" Dump of the Thermal Diffusivities :\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
double ddd = cutoff(thermDiff[k]);
printf(" %15s %13.4g\n", sss.c_str(), ddd);
}
@ -171,20 +173,20 @@ int main(int argc, char** argv)
printf("Viscosity and thermal Cond vs. T\n");
for (size_t k = 0; k < 10; k++) {
T1 = 400. + 100. * k;
g.setState_TPX(T1, pres, Xset.data());
gas->setState_TPX(T1, pres, Xset.data());
double visc = tran->viscosity();
double cond = tran->thermalConductivity();
printf(" %13g %13.4g %13.4g\n", T1, visc, cond);
}
g.setState_TPX(T1, pres, Xset.data());
gas->setState_TPX(T1, pres, Xset.data());
Array2D Bdiff(nsp, nsp, 0.0);
printf("Binary Diffusion Coefficients H2 vs species\n");
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
}
@ -192,7 +194,7 @@ int main(int argc, char** argv)
printf(" Dump of the species mobilities:\n");
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" %15s %13.4g\n", sss.c_str(), specMob[k]);
}
@ -205,7 +207,7 @@ int main(int argc, char** argv)
double max1 = 0.0;
double max2 = 0.0;
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
double ddd = cutoff(fluxes(k,0));
double eee = cutoff(fluxes(k,1));
printf(" %15s %13.4g %13.4g\n", sss.c_str(), ddd, eee);
@ -237,7 +239,7 @@ int main(int argc, char** argv)
tranMix->getMultiDiffCoeffs(nsp, MDdiff.ptrColumn(0));
for (size_t k = 0; k < nsp; k++) {
string sss = g.speciesName(k);
string sss = gas->speciesName(k);
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), MDdiff(0,k), MDdiff(k,0));
}

11
test_problems/silane_equil/silane_equil.cpp
View file

@ -1,7 +1,9 @@
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
#include "cantera/IdealGasMix.h"
#include "cantera/thermo/IdealGasPhase.h"
#include <iostream>
using namespace std;
using namespace Cantera;
@ -12,9 +14,10 @@ int main(int argc, char** argv)
_set_output_format(_TWO_DIGIT_EXPONENT);
#endif
try {
IdealGasMix g("silane.xml", "silane");
g.setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99");
g.equilibrate("TP");
auto sol = newSolution("silane.xml", "silane");
auto gas = getIdealGasPhasePtr(sol);
gas->setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99");
gas->equilibrate("TP");
return 0;
} catch (CanteraError& err) {
std::cerr << err.what() << std::endl;

3
test_problems/surfSolverTest/surfaceSolver.cpp
View file

@ -12,9 +12,10 @@
// using Placid.
//
#include "cantera/Interface.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/kinetics.h"
#include "cantera/kinetics/ImplicitSurfChem.h"
#include "cantera/kinetics/InterfaceKinetics.h"
#include "cantera/kinetics/solveSP.h"
#include "cantera/base/fmt.h"
#include <cstdio>

3
test_problems/surfSolverTest/surfaceSolver2.cpp
View file

@ -21,9 +21,10 @@ static void printUsage()
{
}
#include "cantera/Interface.h"
#include "cantera/thermo/ThermoFactory.h"
#include "cantera/kinetics.h"
#include "cantera/kinetics/ImplicitSurfChem.h"
#include "cantera/kinetics/InterfaceKinetics.h"
#include "cantera/kinetics/solveSP.h"
#include "cantera/base/fmt.h"
#include <cstdio>

39
test_problems/surfkin/surfdemo.cpp
View file

@ -1,10 +1,16 @@
// This file is part of Cantera. See License.txt in the top-level directory or
// at https://cantera.org/license.txt for license and copyright information.
/*
* Sample program that solves an implicit problem for surface
* site fractions.
*/
#include "cantera/IdealGasMix.h"
#include "cantera/Interface.h"
#include "cantera/thermo/IdealGasPhase.h"
#include "cantera/thermo/SurfPhase.h"
#include "cantera/kinetics/InterfaceKinetics.h"
#include <iostream>
using namespace Cantera;
using namespace std;
@ -12,24 +18,27 @@ using namespace std;
int main()
{
try {
IdealGasMix gas("gri30.xml", "gri30");
gas.setState_TPX(1200.0, OneAtm,
"H2:2, O2:1, OH:0.01, H:0.01, O:0.01");
auto sol = newSolution("gri30.yaml", "gri30");
auto gas = getIdealGasPhasePtr(sol);
gas->setState_TPX(1200.0, OneAtm,
"H2:2, O2:1, OH:0.01, H:0.01, O:0.01");
auto surf = newSolution("surface.xml", "surface", "None", {sol});
auto surf_ph = getSurfPhasePtr(surf);
auto surf_kin = getInterfaceKineticsPtr(surf);
vector<ThermoPhase*> phases { &gas };
Interface surf("surface.xml", "surface", phases);
vector_fp cov { 0.8, 0.2 };
cout.precision(4);
surf.setCoverages(cov.data());
vector_fp wdot(gas.nSpecies() + surf.nSpecies());
surf.getNetProductionRates(wdot.data());
for (size_t k = 0; k < gas.nSpecies(); k++) {
cout << gas.speciesName(k) << " " << wdot[k] << endl;
surf_ph->setCoverages(cov.data());
vector_fp wdot(gas->nSpecies() + surf_ph->nSpecies());
surf_kin->getNetProductionRates(wdot.data());
for (size_t k = 0; k < gas->nSpecies(); k++) {
cout << gas->speciesName(k) << " " << wdot[k] << endl;
}
for (size_t k = 0; k < surf.nSpecies(); k++) {
cout << surf.speciesName(k) << " "
<< wdot[k+gas.nSpecies()] << endl;
for (size_t k = 0; k < surf_ph->nSpecies(); k++) {
cout << surf_ph->speciesName(k) << " "
<< wdot[k+gas->nSpecies()] << endl;
}
} catch (CanteraError& err) {
std::cout << err.what() << std::endl;