[samples] replace convenience wrapper classes by C++ Solution
This commit is contained in:
Ingmar Schoegl
Ray Speth
parent
a0350925a7
commit
9f6cba3c33
7 changed files with 122 additions and 106 deletions
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@ -1,6 +1,6 @@
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#include "cantera/IdealGasMix.h" // defines class IdealGasMix
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#include "cantera/thermo/IdealGasPhase.h" // defines class IdealGasPhase
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#include <cstdio>
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#include <iostream>
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using namespace Cantera;
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@ -11,15 +11,16 @@ void demoprog()
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{
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writelog("\n**** Testing modifying NASA polynomial coefficients ****\n");
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IdealGasMix gas("h2o2.cti","ohmech");
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int nsp = gas.nSpecies();
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auto sol = newSolution("h2o2.yaml", "ohmech");
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auto gas = getIdealGasPhasePtr(sol);
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int nsp = gas->nSpecies();
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int type;
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doublereal c[15];
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doublereal minTemp, maxTemp, refPressure;
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// get a reference to the species thermo property manager
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MultiSpeciesThermo& sp = gas.speciesThermo();
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MultiSpeciesThermo& sp = gas->speciesThermo();
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int n, j;
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@ -28,7 +29,7 @@ void demoprog()
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// location, followed by the 7 low-temperature coefficients, then
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// the seven high-temperature ones.
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for (n = 0; n < nsp; n++) {
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writelog("\n\n {} (original):", gas.speciesName(n));
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writelog("\n\n {} (original):", gas->speciesName(n));
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// get the NASA coefficients in array c
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sp.reportParams(n, type, c, minTemp, maxTemp, refPressure);
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@ -50,7 +51,7 @@ void demoprog()
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writelog("\n ");
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// print the modified NASA coefficients
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writelog("\n\n {} (modified):", gas.speciesName(n).c_str());
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writelog("\n\n {} (modified):", gas->speciesName(n).c_str());
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writelog("\n ");
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for (j = 1; j < 8; j++) {
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writelog(" A{} ", j);
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@ -78,4 +79,3 @@ int main()
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std::cout << err.what() << std::endl;
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}
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}
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@ -8,7 +8,7 @@
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// turned off, the system approaches the steady burning solution."""
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#include "cantera/zerodim.h"
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#include "cantera/IdealGasMix.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include <fstream>
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@ -17,40 +17,42 @@ using namespace Cantera;
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void runexample()
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{
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// use reaction mechanism GRI-Mech 3.0
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IdealGasMix gas("gri30.cti", "gri30");
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auto sol = newSolution("gri30.yaml", "gri30", "None");
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auto gas = getIdealGasPhasePtr(sol);
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// create a reservoir for the fuel inlet, and set to pure methane.
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Reservoir fuel_in;
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gas.setState_TPX(300.0, OneAtm, "CH4:1.0");
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fuel_in.insert(gas);
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double fuel_mw = gas.meanMolecularWeight();
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gas->setState_TPX(300.0, OneAtm, "CH4:1.0");
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fuel_in.insert(sol);
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double fuel_mw = gas->meanMolecularWeight();
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auto air = newSolution("air.cti");
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double air_mw = air->thermo().meanMolecularWeight();
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// create a reservoir for the air inlet
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Reservoir air_in;
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IdealGasMix air("air.cti");
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gas.setState_TPX(300.0, OneAtm, "N2:0.78, O2:0.21, AR:0.01");
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double air_mw = air.meanMolecularWeight();
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air_in.insert(gas);
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gas->setState_TPX(300.0, OneAtm, "N2:0.78, O2:0.21, AR:0.01");
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air_in.insert(sol);
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// to ignite the fuel/air mixture, we'll introduce a pulse of radicals.
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// The steady-state behavior is independent of how we do this, so we'll
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// just use a stream of pure atomic hydrogen.
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gas.setState_TPX(300.0, OneAtm, "H:1.0");
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gas->setState_TPX(300.0, OneAtm, "H:1.0");
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Reservoir igniter;
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igniter.insert(gas);
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igniter.insert(sol);
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// create the combustor, and fill it in initially with N2
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gas.setState_TPX(300.0, OneAtm, "N2:1.0");
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gas->setState_TPX(300.0, OneAtm, "N2:1.0");
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Reactor combustor;
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combustor.insert(gas);
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combustor.insert(sol);
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combustor.setInitialVolume(1.0);
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// create a reservoir for the exhaust. The initial composition
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// doesn't matter.
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Reservoir exhaust;
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exhaust.insert(gas);
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exhaust.insert(sol);
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// lean combustion, phi = 0.5
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@ -106,14 +108,14 @@ void runexample()
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std::ofstream f("combustor_cxx.csv");
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std::vector<size_t> k_out {
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gas.speciesIndex("CH4"),
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gas.speciesIndex("O2"),
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gas.speciesIndex("CO2"),
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gas.speciesIndex("H2O"),
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gas.speciesIndex("CO"),
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gas.speciesIndex("OH"),
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gas.speciesIndex("H"),
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gas.speciesIndex("C2H6")
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gas->speciesIndex("CH4"),
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gas->speciesIndex("O2"),
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gas->speciesIndex("CO2"),
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gas->speciesIndex("H2O"),
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gas->speciesIndex("CO"),
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gas->speciesIndex("OH"),
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gas->speciesIndex("H"),
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gas->speciesIndex("C2H6")
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};
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while (tnow < tfinal) {
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@ -11,7 +11,8 @@
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// provide a simplified interface to the Cantera header files. If you need
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// to include core headers directly, use the format "cantera/module/*.h".
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#include "cantera/IdealGasMix.h" // defines class IdealGasMix
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#include "cantera/thermo/IdealGasPhase.h" // defines class IdealGasPhase
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#include "cantera/kinetics/GasKinetics.h"
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#include "cantera/transport.h" // transport properties
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#include <cstdio>
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@ -27,10 +28,11 @@ void demoprog()
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{
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writelog("\n**** C++ Test Program ****\n");
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IdealGasMix gas("h2o2.cti","ohmech");
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auto sol = newSolution("h2o2.yaml", "ohmech");
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auto gas = getIdealGasPhasePtr(sol);
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double temp = 1200.0;
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double pres = OneAtm;
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gas.setState_TPX(temp, pres, "H2:1, O2:1, AR:2");
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gas->setState_TPX(temp, pres, "H2:1, O2:1, AR:2");
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// Thermodynamic properties
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@ -43,12 +45,12 @@ void demoprog()
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"Molar Enthalpy: {:14.5g} J/kmol\n"
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"Molar Entropy: {:14.5g} J/kmol-K\n"
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"Molar cp: {:14.5g} J/kmol-K\n",
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gas.temperature(), gas.pressure(), gas.density(),
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gas.enthalpy_mole(), gas.entropy_mole(), gas.cp_mole());
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gas->temperature(), gas->pressure(), gas->density(),
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gas->enthalpy_mole(), gas->entropy_mole(), gas->cp_mole());
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// set the gas to the equilibrium state with the same specific
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// enthalpy and pressure
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gas.equilibrate("HP");
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gas->equilibrate("HP");
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writelog("\n\nEquilibrium state:\n\n");
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writelog(
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@ -58,13 +60,14 @@ void demoprog()
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"Molar Enthalpy: {:14.5g} J/kmol\n"
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"Molar Entropy: {:14.5g} J/kmol-K\n"
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"Molar cp: {:14.5g} J/kmol-K\n",
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gas.temperature(), gas.pressure(), gas.density(),
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gas.enthalpy_mole(), gas.entropy_mole(), gas.cp_mole());
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gas->temperature(), gas->pressure(), gas->density(),
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gas->enthalpy_mole(), gas->entropy_mole(), gas->cp_mole());
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// Reaction information
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int irxns = gas.nReactions();
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auto kin = getGasKineticsPtr(sol);
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int irxns = kin->nReactions();
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vector_fp qf(irxns);
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vector_fp qr(irxns);
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vector_fp q(irxns);
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@ -72,14 +75,14 @@ void demoprog()
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// since the gas has been set to an equilibrium state, the forward
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// and reverse rates of progress should be equal for all
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// reversible reactions, and the net rates should be zero.
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gas.getFwdRatesOfProgress(&qf[0]);
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gas.getRevRatesOfProgress(&qr[0]);
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gas.getNetRatesOfProgress(&q[0]);
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kin->getFwdRatesOfProgress(&qf[0]);
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kin->getRevRatesOfProgress(&qr[0]);
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kin->getNetRatesOfProgress(&q[0]);
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writelog("\n\n");
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for (int i = 0; i < irxns; i++) {
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writelog("{:30s} {:14.5g} {:14.5g} {:14.5g} kmol/m3/s\n",
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gas.reactionString(i), qf[i], qr[i], q[i]);
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kin->reactionString(i), qf[i], qr[i], q[i]);
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}
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@ -94,13 +97,13 @@ void demoprog()
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writelog("\n\nViscosity: {:14.5g} Pa-s\n", tr->viscosity());
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writelog("Thermal conductivity: {:14.5g} W/m/K\n", tr->thermalConductivity());
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int nsp = gas.nSpecies();
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int nsp = gas->nSpecies();
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vector_fp diff(nsp);
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tr->getMixDiffCoeffs(&diff[0]);
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int k;
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writelog("\n\n{:20s} {:26s}\n", "Species", "Diffusion Coefficient");
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for (k = 0; k < nsp; k++) {
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writelog("{:20s} {:14.5g} m2/s \n", gas.speciesName(k), diff[k]);
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writelog("{:20s} {:14.5g} m2/s \n", gas->speciesName(k), diff[k]);
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}
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}
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@ -6,7 +6,7 @@
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#include "cantera/oneD/Sim1D.h"
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#include "cantera/oneD/Inlet1D.h"
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#include "cantera/oneD/StFlow.h"
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#include "cantera/IdealGasMix.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include "cantera/transport.h"
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#include <fstream>
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@ -16,34 +16,35 @@ using fmt::print;
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int flamespeed(double phi)
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{
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try {
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IdealGasMix gas("gri30.cti","gri30_mix");
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auto sol = newSolution("gri30.yaml", "gri30", "None");
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auto gas = getIdealGasPhasePtr(sol);
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doublereal temp = 300.0; // K
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doublereal pressure = 1.0*OneAtm; //atm
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doublereal uin = 0.3; //m/sec
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size_t nsp = gas.nSpecies();
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size_t nsp = gas->nSpecies();
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vector_fp x(nsp, 0.0);
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doublereal C_atoms = 1.0;
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doublereal H_atoms = 4.0;
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doublereal ax = C_atoms + H_atoms / 4.0;
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doublereal fa_stoic = 1.0 / (4.76 * ax);
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x[gas.speciesIndex("CH4")] = 1.0;
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x[gas.speciesIndex("O2")] = 0.21 / phi / fa_stoic;
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x[gas.speciesIndex("N2")] = 0.79 / phi/ fa_stoic;
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x[gas->speciesIndex("CH4")] = 1.0;
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x[gas->speciesIndex("O2")] = 0.21 / phi / fa_stoic;
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x[gas->speciesIndex("N2")] = 0.79 / phi/ fa_stoic;
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gas.setState_TPX(temp, pressure, x.data());
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doublereal rho_in = gas.density();
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gas->setState_TPX(temp, pressure, x.data());
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doublereal rho_in = gas->density();
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vector_fp yin(nsp);
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gas.getMassFractions(&yin[0]);
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gas->getMassFractions(&yin[0]);
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gas.equilibrate("HP");
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gas->equilibrate("HP");
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vector_fp yout(nsp);
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gas.getMassFractions(&yout[0]);
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doublereal rho_out = gas.density();
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doublereal Tad = gas.temperature();
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gas->getMassFractions(&yout[0]);
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doublereal rho_out = gas->density();
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doublereal Tad = gas->temperature();
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print("phi = {}, Tad = {}\n", phi, Tad);
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//============= build each domain ========================
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@ -51,7 +52,7 @@ int flamespeed(double phi)
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//-------- step 1: create the flow -------------
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StFlow flow(&gas);
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StFlow flow(gas.get());
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flow.setFreeFlow();
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// create an initial grid
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@ -68,11 +69,11 @@ int flamespeed(double phi)
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// specify the objects to use to compute kinetic rates and
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// transport properties
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std::unique_ptr<Transport> trmix(newTransportMgr("Mix", &gas));
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std::unique_ptr<Transport> trmulti(newTransportMgr("Multi", &gas));
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std::unique_ptr<Transport> trmix(newTransportMgr("Mix", sol->thermoPtr().get()));
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std::unique_ptr<Transport> trmulti(newTransportMgr("Multi", sol->thermoPtr().get()));
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flow.setTransport(*trmix);
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flow.setKinetics(gas);
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flow.setKinetics(sol->kinetics());
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flow.setPressure(pressure);
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//------- step 2: create the inlet -----------------------
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@ -107,7 +108,7 @@ int flamespeed(double phi)
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for (size_t i=0; i<nsp; i++) {
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value = {yin[i], yin[i], yout[i], yout[i]};
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flame.setInitialGuess(gas.speciesName(i),locs,value);
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flame.setInitialGuess(gas->speciesName(i),locs,value);
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}
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inlet.setMoleFractions(x.data());
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@ -8,7 +8,7 @@
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// at https://cantera.org/license.txt for license and copyright information.
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#include "cantera/zerodim.h"
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#include "cantera/IdealGasMix.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include "example_utils.h"
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using namespace Cantera;
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@ -22,11 +22,12 @@ int kinetics1(int np, void* p)
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" mixture \nbeginning at T = 1001 K and P = 1 atm." << endl;
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// create an ideal gas mixture that corresponds to GRI-Mech 3.0
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IdealGasMix gas("gri30.cti", "gri30");
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auto sol = newSolution("gri30.yaml", "gri30", "None");
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auto gas = getIdealGasPhasePtr(sol);
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// set the state
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gas.setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
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int nsp = gas.nSpecies();
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gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0");
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int nsp = gas->nSpecies();
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// create a reactor
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IdealGasConstPressureReactor r;
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@ -36,7 +37,7 @@ int kinetics1(int np, void* p)
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// reactors or reservoirs. All this means is that this object
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// will be used to evaluate thermodynamic or kinetic
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// quantities needed.
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r.insert(gas);
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r.insert(sol);
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double dt = 1.e-5; // interval at which output is written
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int nsteps = 100; // number of intervals
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@ -44,7 +45,7 @@ int kinetics1(int np, void* p)
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// create a 2D array to hold the output variables,
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// and store the values for the initial state
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Array2D soln(nsp+4, 1);
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saveSoln(0, 0.0, gas, soln);
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saveSoln(0, 0.0, sol->thermo(), soln);
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// create a container object to run the simulation
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// and add the reactor to it
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@ -57,15 +58,15 @@ int kinetics1(int np, void* p)
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double tm = i*dt;
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sim.advance(tm);
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cout << "time = " << tm << " s" << endl;
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saveSoln(tm, gas, soln);
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saveSoln(tm, sol->thermo(), soln);
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}
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clock_t t1 = clock(); // save end time
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// make a Tecplot data file and an Excel spreadsheet
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std::string plotTitle = "kinetics example 1: constant-pressure ignition";
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plotSoln("kin1.dat", "TEC", plotTitle, gas, soln);
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plotSoln("kin1.csv", "XL", plotTitle, gas, soln);
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plotSoln("kin1.dat", "TEC", plotTitle, sol->thermo(), soln);
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plotSoln("kin1.csv", "XL", plotTitle, sol->thermo(), soln);
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// print final temperature and timing data
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@ -3,7 +3,7 @@
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// Cantera objects for each thread.
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#include "cantera/zerodim.h"
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#include "cantera/IdealGasMix.h"
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#include "cantera/thermo/IdealGasPhase.h"
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#include <omp.h>
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@ -19,17 +19,18 @@ void run()
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// Containers for Cantera objects to be used in different. Each thread needs
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// to have its own set of linked Cantera objects. Multiple threads accessing
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// the same objects at the same time will cause errors.
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std::vector<std::unique_ptr<IdealGasMix>> gases;
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std::vector<std::shared_ptr<Solution>> sols;
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std::vector<std::unique_ptr<IdealGasConstPressureReactor>> reactors;
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std::vector<std::unique_ptr<ReactorNet>> nets;
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// Create and link the Cantera objects for each thread. This step should be
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// done in serial
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for (int i = 0; i < nThreads; i++) {
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gases.emplace_back(new IdealGasMix("gri30.xml", "gri30"));
|
||||
auto sol = newSolution("gri30.yaml", "gri30", "None");
|
||||
sols.emplace_back(sol);
|
||||
reactors.emplace_back(new IdealGasConstPressureReactor());
|
||||
nets.emplace_back(new ReactorNet());
|
||||
reactors.back()->insert(*gases.back());
|
||||
reactors.back()->insert(sol);
|
||||
nets.back()->addReactor(*reactors.back());
|
||||
}
|
||||
|
||||
|
|
@ -54,12 +55,12 @@ void run()
|
|||
for (int i = 0; i < nPoints; i++) {
|
||||
// Get the Cantera objects that were initialized for this thread
|
||||
size_t j = omp_get_thread_num();
|
||||
IdealGasMix& gas = *gases[j];
|
||||
auto gas = getIdealGasPhasePtr(sols[j]);
|
||||
Reactor& reactor = *reactors[j];
|
||||
ReactorNet& net = *nets[j];
|
||||
|
||||
// Set up the problem
|
||||
gas.setState_TPX(T0[i], OneAtm, "CH4:0.5, O2:1.0, N2:3.76");
|
||||
gas->setState_TPX(T0[i], OneAtm, "CH4:0.5, O2:1.0, N2:3.76");
|
||||
reactor.syncState();
|
||||
net.setInitialTime(0.0);
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,7 @@
|
|||
/*!
|
||||
A simple Fortran 77 interface
|
||||
|
||||
|
||||
This file is an example of how to write an interface to use Cantera
|
||||
in Fortran 77 programs. The basic idea is to store pointers to
|
||||
Cantera objects in global storage, and then create Fortran-callable
|
||||
|
|
@ -8,7 +9,7 @@
|
|||
|
||||
This particular example defines functions that return thermodynamic
|
||||
properties, transport properties, and kinetic rates for reacting
|
||||
ideal gas mixtures. Only a single pointer to an IdealGasMix object is
|
||||
ideal gas mixtures. Only a single pointer to an IdealGasPhase object is
|
||||
stored, so only one reaction mechanism may be used at any one time in
|
||||
the application. Of course, it is a simple modification to store
|
||||
multiple objects if it is desired to use multiple reaction
|
||||
|
|
@ -26,25 +27,36 @@
|
|||
*/
|
||||
|
||||
// add any other Cantera header files you need here
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/thermo/IdealGasPhase.h"
|
||||
#include "cantera/kinetics/GasKinetics.h"
|
||||
#include "cantera/transport.h"
|
||||
|
||||
#include <iostream>
|
||||
|
||||
using namespace Cantera;
|
||||
using std::string;
|
||||
|
||||
// store a pointer to an IdealGasMix object
|
||||
static IdealGasMix* _gas = 0;
|
||||
|
||||
// store a pointer to a Solution object
|
||||
// provides access to the pointers for functions in other libraries
|
||||
IdealGasMix* _gasptr()
|
||||
static shared_ptr<Solution> _sol = NULL;
|
||||
|
||||
// store a pointer to the thermophase object
|
||||
static shared_ptr<IdealGasPhase> _gas = NULL;
|
||||
shared_ptr<IdealGasPhase> _gasptr()
|
||||
{
|
||||
return _gas;
|
||||
}
|
||||
|
||||
#include "cantera/transport.h"
|
||||
// store a pointer to the kinetics object
|
||||
static shared_ptr<GasKinetics> _kin = NULL;
|
||||
shared_ptr<GasKinetics> _kinptr()
|
||||
{
|
||||
return _kin;
|
||||
}
|
||||
|
||||
// store a pointer to a transport manager
|
||||
static Transport* _trans = 0;
|
||||
Transport* _transptr()
|
||||
static shared_ptr<Transport> _trans = NULL;
|
||||
shared_ptr<Transport> _transptr()
|
||||
{
|
||||
return _trans;
|
||||
}
|
||||
|
|
@ -68,10 +80,10 @@ extern "C" {
|
|||
#endif
|
||||
|
||||
/**
|
||||
* Read in a reaction mechanism file and create an IdealGasMix
|
||||
* object. The file may be in Cantera input format or in CTML. (If
|
||||
* Read in a reaction mechanism file and create a Solution
|
||||
* object. The file may be in Cantera input format or in YAML. (If
|
||||
* you have a file in Chemkin-compatible format, use utility
|
||||
* program ck2cti first to convert it into Cantera format.)
|
||||
* program ck2yaml first to convert it into Cantera format.)
|
||||
*/
|
||||
void newidealgasmix_(char* file, char* id, char* transport,
|
||||
ftnlen lenfile, ftnlen lenid, ftnlen lentr)
|
||||
|
|
@ -81,17 +93,13 @@ extern "C" {
|
|||
string fin = string(file, lenfile);
|
||||
string fth = string(id, lenid);
|
||||
trmodel = string(transport, lentr);
|
||||
delete _gas;
|
||||
_gas = new IdealGasMix(fin, fth);
|
||||
_sol = newSolution(fin, fth, trmodel);
|
||||
_gas = getIdealGasPhasePtr(_sol);
|
||||
_kin = getGasKineticsPtr(_sol);
|
||||
_trans = _sol->transportPtr();
|
||||
} catch (CanteraError& err) {
|
||||
handleError(err);
|
||||
}
|
||||
try {
|
||||
delete _trans;
|
||||
_trans = newTransportMgr(trmodel,_gas,0);
|
||||
} catch (CanteraError& err) {
|
||||
_trans = newTransportMgr("",_gas,0);
|
||||
}
|
||||
}
|
||||
|
||||
/// integer function nElements()
|
||||
|
|
@ -109,7 +117,7 @@ extern "C" {
|
|||
/// integer function nReactions()
|
||||
integer nreactions_()
|
||||
{
|
||||
return _gas->nReactions();
|
||||
return _kin->nReactions();
|
||||
}
|
||||
|
||||
void getspeciesname_(integer* k, char* name, ftnlen n)
|
||||
|
|
@ -288,7 +296,7 @@ extern "C" {
|
|||
{
|
||||
int irxn = *i - 1;
|
||||
std::fill(eqn, eqn + n, ' ');
|
||||
string e = _gas->reactionString(irxn);
|
||||
string e = _kin->reactionString(irxn);
|
||||
int ns = e.size();
|
||||
unsigned int nmx = (ns > n ? n : ns);
|
||||
copy(e.begin(), e.begin()+nmx, eqn);
|
||||
|
|
@ -296,32 +304,32 @@ extern "C" {
|
|||
|
||||
void getnetproductionrates_(doublereal* wdot)
|
||||
{
|
||||
_gas->getNetProductionRates(wdot);
|
||||
_kin->getNetProductionRates(wdot);
|
||||
}
|
||||
|
||||
void getcreationrates_(doublereal* cdot)
|
||||
{
|
||||
_gas->getCreationRates(cdot);
|
||||
_kin->getCreationRates(cdot);
|
||||
}
|
||||
|
||||
void getdestructionrates_(doublereal* ddot)
|
||||
{
|
||||
_gas->getDestructionRates(ddot);
|
||||
_kin->getDestructionRates(ddot);
|
||||
}
|
||||
|
||||
void getnetratesofprogress_(doublereal* q)
|
||||
{
|
||||
_gas->getNetRatesOfProgress(q);
|
||||
_kin->getNetRatesOfProgress(q);
|
||||
}
|
||||
|
||||
void getfwdratesofprogress_(doublereal* q)
|
||||
{
|
||||
_gas->getFwdRatesOfProgress(q);
|
||||
_kin->getFwdRatesOfProgress(q);
|
||||
}
|
||||
|
||||
void getrevratesofprogress_(doublereal* q)
|
||||
{
|
||||
_gas->getRevRatesOfProgress(q);
|
||||
_kin->getRevRatesOfProgress(q);
|
||||
}
|
||||
|
||||
//-------------------- transport properties --------------------
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue