Added a test problem for ideal solid solutions.
This commit is contained in:
Harry Moffat
parent
b3e610fa20
commit
6f6cfb2ec7
6 changed files with 451 additions and 0 deletions
8
test_problems/cathermo/issp/.cvsignore
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8
test_problems/cathermo/issp/.cvsignore
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.depends
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ISSPTester
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ISSPTester.d
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Makefile
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csvCode.txt
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diff_test.out
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output.txt
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outputa.txt
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160
test_problems/cathermo/issp/ISSPTester.cpp
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160
test_problems/cathermo/issp/ISSPTester.cpp
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/**
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* @file ISSPTester.cpp
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*
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* $Id$
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*/
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/*
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* Copywrite 2004 Sandia Corporation. Under the terms of Contract
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* DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government
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* retains certain rights in this software.
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* See file License.txt for licensing information.
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*/
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// Example
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//
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// Read a mechanism and a thermodynamics file for the
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// class IdealSolidSolnPhase in order to test that it's
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// working correctly
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//
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#include <iostream>
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#include <string>
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#include <vector>
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#include <stdio.h>
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#ifdef SRCDIRTREE
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#include "ct_defs.h"
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#include "IdealSolidSolnPhase.h"
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#else
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#include "Cantera.h"
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#include "kernel/thermo/IdealSolidSolnPhase.h"
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#endif
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using namespace std;
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#ifdef DEBUG_HKM
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int iDebug_HKM = 0;
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#endif
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/*****************************************************************/
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/*****************************************************************/
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/*****************************************************************/
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static void printUsage()
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{
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}
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using namespace Cantera;
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int main(int argc, char** argv) {
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string infile;
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// look for command-line options
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if (argc > 1) {
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string tok;
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for (int j = 1; j < argc; j++) {
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tok = string(argv[j]);
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if (tok[0] == '-') {
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int nopt = tok.size();
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for (int n = 1; n < nopt; n++) {
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if (tok[n] == 'h') {
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printUsage();
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exit(0);
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} else {
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printUsage();
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exit(1);
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}
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}
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} else if (infile == "") {
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infile = tok;
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}
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else {
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printUsage();
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exit(1);
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}
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}
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}
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try {
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double Tkelvin = 1200.;
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IdealSolidSolnPhase issp("IdealSolidSolnPhaseExample.xml");
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issp.setState_TPX(Tkelvin, OneAtm,
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"C2H2-graph:0.3, C-graph:0.6, H2-solute:0.1");
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double hm = issp.enthalpy_mole();
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printf("molar enthalpy = %13.5g J kg-1\n", hm);
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double um = issp.intEnergy_mole();
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printf("molar intEnergy = %13.5g J kg-1\n", um);
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double sm = issp.entropy_mole();
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printf("molar entropy = %13.5g J kg-1 K-1\n", sm);
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double gm = issp.gibbs_mole();
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printf("molar gibbs = %13.5g J kg-1\n", gm);
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double cpm = issp.cp_mole();
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printf("molar Cp = %13.5g J kg-1 K-1\n", cpm);
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double dens = issp.density();
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printf("mixture density = %13.5g kg m-3\n", dens);
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double mdens = issp.molarDensity();
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printf("molar density = %13.5g kmol m-3\n", mdens);
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double mmw = issp.meanMolecularWeight();
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printf("mean molecular weight = %13.5g kg kmol-1\n", mmw);
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int n = issp.nSpecies();
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double HiSS[20], muiSS[20],SiSS[20], CpiSS[20], VoliSS[20];
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double RT = GasConstant * Tkelvin;
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issp.getStandardChemPotentials(muiSS);
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issp.getEnthalpy_RT(HiSS);
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issp.getEntropy_R (SiSS);
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issp.getCp_R(CpiSS);
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issp.getStandardVolumes(VoliSS);
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for (int i = 0; i < n; i++) {
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HiSS[i] *= RT;
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SiSS[i] *= RT;
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CpiSS[i] *= GasConstant;
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}
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printf(" Printout of standard state properties\n");
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printf(" Name mu_i H_i_SS "
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" S_i_SS Cp_i_SS Vol_i_SS\n");
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for (int i = 0; i < n; i++) {
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string sn = issp.speciesName(i);
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printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), muiSS[i],
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HiSS[i], SiSS[i], CpiSS[i], VoliSS[i]);
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}
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double HiPM[20], mui[20],SiPM[20], CpiPM[20], VoliPM[20];
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issp.getChemPotentials(mui);
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issp.getPartialMolarEnthalpies(HiPM);
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issp.getPartialMolarEntropies(SiPM);
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issp.getPartialMolarCp(CpiPM);
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issp.getPartialMolarVolumes(VoliPM);
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printf(" Printout of Partial molar properties\n");
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printf(" Name mu_i H_i_PM "
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" S_i_PM Cp_i_PM Vol_i_PM\n");
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for (int i = 0; i < n; i++) {
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string sn = issp.speciesName(i);
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printf(" %15s %12.5g %12.5g %12.5g %12.5g %12.5g\n", sn.c_str(), mui[i],
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HiPM[i], SiPM[i], CpiPM[i], VoliPM[i]);
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}
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}
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catch (CanteraError) {
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showErrors(cout);
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}
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return 0;
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}
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/***********************************************************/
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121
test_problems/cathermo/issp/IdealSolidSolnPhaseExample.xml
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121
test_problems/cathermo/issp/IdealSolidSolnPhaseExample.xml
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<?xml version="1.0"?>
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<ctml>
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<phase id="solidSolutionExample" dim="3">
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<state>
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<temperature units="K">500</temperature>
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</state>
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<!-- thermo model identifies the inherited class
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from ThermoPhase that will handle the thermodynamics.
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-->
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<thermo model="IdealSolidSolution" />
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<elementArray datasrc="elements.xml"> H C</elementArray>
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<speciesArray datasrc="#species_solidSolution">
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C2H2-graph C-graph H2-solute
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</speciesArray>
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<reactionArray datasrc="#reactions_solidSolution">
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</reactionArray>
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<kinetics model="SolidKinetics" />
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<standardConc model="unity" />
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</phase>
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<!-- species data
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Note that these entries are for demonstration only, and the thermo
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is made up.
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-->
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<speciesData id="species_solidSolution">
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<species name="C2H2-graph">
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<note>This corresponds to new soot</note>
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<atomArray>C:2 H:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 1.5 </molarVolume>
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</standardState>
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</species>
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<species name="C-graph">
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<note>This corresponds to old soot</note>
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<atomArray> C:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 1.3 </molarVolume>
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</standardState>
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</species>
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<species name="H2-solute">
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<note>This species diffuses back into the gas phase</note>
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<atomArray> H:2 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
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<floatArray size="7" title="low">
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2.344331120E+000, 7.980520750E-003, -1.947815100E-005,
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2.015720940E-008, -7.376117610E-012, -9.179351730E+002,
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6.830102380E-001
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</floatArray>
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</NASA>
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<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
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<floatArray size="7" title="high">
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3.337279200E+000, -4.940247310E-005, 4.994567780E-007,
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-1.795663940E-010, 2.002553760E-014, -9.501589220E+002,
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-3.205023310E+000
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 0.1 </molarVolume>
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</standardState>
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</species>
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</speciesData>
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<!-- reaction data -->
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<reactionData id="reactions_solidSolution" model="SolidKinetics" submodel="SolidKinetics_0">
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<standardConc model="unity" />
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<!-- reaction 1 -->
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<reaction id="bulk_rxn_1" reversible="yes">
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<equation>C2H2-graph [=] H2-solute + 2 C-graph</equation>
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<reactants> C2H2-graph:1 </reactants>
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<products>H2-solute:1 C-graph:2 </products>
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<rateCoeff>
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<Arrhenius order="1">
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<A> 1.0E10 </A>
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<b> 0.0 </b>
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<E units="cal/mol"> 10000. </E>
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</Arrhenius>
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</rateCoeff>
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</reaction>
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</reactionData>
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</ctml>
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112
test_problems/cathermo/issp/Makefile.in
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test_problems/cathermo/issp/Makefile.in
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#!/bin/sh
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############################################################################
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#
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# Makefile to compile and link a C++ application to
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# Cantera.
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#
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#############################################################################
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# addition to suffixes
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.SUFFIXES : .d
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# the name of the executable program to be created
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PROG_NAME = ISSPTester
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# the object files to be linked together. List those generated from Fortran
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# and from C/C++ separately
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OBJS = ISSPTester.o
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# Location of the current build. Will assume that tests are run
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# in the source directory tree location
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src_dir_tree = 1
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# additional flags to be passed to the linker. If your program
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# requires other external libraries, put them here
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LINK_OPTIONS = @EXTRA_LINK@
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#############################################################################
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# Check to see whether we are in the msvc++ environment
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os_is_win = @OS_IS_WIN@
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# Fortran libraries
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FORT_LIBS = @FLIBS@
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# the C++ compiler
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CXX = @CXX@
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# C++ compile flags
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ifeq ($(src_dir_tree), 1)
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CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@
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else
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CXX_FLAGS = @CXXFLAGS@
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endif
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# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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# the directory where the Cantera libraries are located
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CANTERA_LIBDIR=@buildlib@
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# required Cantera libraries
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CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx
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# the directory where Cantera include files may be found.
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ifeq ($(src_dir_tree), 1)
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CANTERA_INCDIR=../../../Cantera/src
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INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/thermo
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else
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/kernel
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endif
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# flags passed to the C++ compiler/linker for the linking step
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LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@
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# How to compile C++ source files to object files
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.@CXX_EXT@.@OBJ_EXT@:
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$(CXX) -c $< $(INCLUDES) $(CXX_FLAGS)
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# How to compile the dependency file
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.cpp.d:
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g++ -MM $(INCLUDES) $(CXX_FLAGS) $*.cpp > $*.d
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# List of dependency files to be created
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DEPENDS=$(OBJS:.o=.d)
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# Program Name
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PROGRAM = $(PROG_NAME)$(EXE_EXT)
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||||||
|
|
||||||
|
all: $(PROGRAM) .depends
|
||||||
|
|
||||||
|
$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a
|
||||||
|
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
|
||||||
|
$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \
|
||||||
|
$(LCXX_END_LIBS)
|
||||||
|
|
||||||
|
# depends target -> forces recalculation of dependencies
|
||||||
|
depends:
|
||||||
|
$(RM) *.d .depends
|
||||||
|
@MAKE@ .depends
|
||||||
|
|
||||||
|
.depends: $(DEPENDS)
|
||||||
|
cat *.d > .depends
|
||||||
|
|
||||||
|
# Do the test -> For the windows vc++ environment, we have to skip checking on
|
||||||
|
# whether the program is uptodate, because we don't utilize make
|
||||||
|
# in that environment to build programs.
|
||||||
|
test:
|
||||||
|
ifeq ($(os_is_win), 1)
|
||||||
|
else
|
||||||
|
@MAKE@ $(PROGRAM)
|
||||||
|
endif
|
||||||
|
./runtest
|
||||||
|
|
||||||
|
clean:
|
||||||
|
$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
|
||||||
|
../../../bin/rm_cvsignore
|
||||||
|
(if test -d SunWS_cache ; then \
|
||||||
|
$(RM) -rf SunWS_cache ; \
|
||||||
|
fi )
|
||||||
|
|
||||||
18
test_problems/cathermo/issp/output_blessed.txt
Normal file
18
test_problems/cathermo/issp/output_blessed.txt
Normal file
|
|
@ -0,0 +1,18 @@
|
||||||
|
molar enthalpy = 2.6802e+07 J kg-1
|
||||||
|
molar intEnergy = 2.6677e+07 J kg-1
|
||||||
|
molar entropy = 1.7927e+05 J kg-1 K-1
|
||||||
|
molar gibbs = -1.8833e+08 J kg-1
|
||||||
|
molar Cp = 31000 J kg-1 K-1
|
||||||
|
mixture density = 12.274 kg m-3
|
||||||
|
molar density = 0.80645 kmol m-3
|
||||||
|
mean molecular weight = 15.22 kg kmol-1
|
||||||
|
Printout of standard state properties
|
||||||
|
Name mu_i H_i_SS S_i_SS Cp_i_SS Vol_i_SS
|
||||||
|
C2H2-graph -1.7937e+08 2.6802e+07 2.0617e+08 31000 1.5
|
||||||
|
C-graph -1.7937e+08 2.6802e+07 2.0617e+08 31000 1.3
|
||||||
|
H2-solute -1.7937e+08 2.6802e+07 2.0617e+08 31000 0.1
|
||||||
|
Printout of Partial molar properties
|
||||||
|
Name mu_i H_i_PM S_i_PM Cp_i_PM Vol_i_PM
|
||||||
|
C2H2-graph -1.9138e+08 2.6802e+07 1.8182e+05 31000 1.5
|
||||||
|
C-graph -1.8446e+08 2.6802e+07 1.7606e+05 31000 1.3
|
||||||
|
H2-solute -2.0234e+08 2.6802e+07 1.9095e+05 31000 0.1
|
||||||
32
test_problems/cathermo/issp/runtest
Executable file
32
test_problems/cathermo/issp/runtest
Executable file
|
|
@ -0,0 +1,32 @@
|
||||||
|
#!/bin/sh
|
||||||
|
#
|
||||||
|
#
|
||||||
|
temp_success="1"
|
||||||
|
/bin/rm -f output.txt outputa.txt
|
||||||
|
|
||||||
|
#################################################################
|
||||||
|
#
|
||||||
|
#################################################################
|
||||||
|
CANTERA_DATA=${CANTERA_DATA:=../../../data/inputs}; export CANTERA_DATA
|
||||||
|
|
||||||
|
CANTERA_BIN=${CANTERA_BIN:=../../../bin}
|
||||||
|
./ISSPTester > output.txt
|
||||||
|
retnStat=$?
|
||||||
|
if [ $retnStat != "0" ]
|
||||||
|
then
|
||||||
|
temp_success="0"
|
||||||
|
echo "ISSPTester returned with bad status, $retnStat, check output"
|
||||||
|
fi
|
||||||
|
|
||||||
|
$CANTERA_BIN/exp3to2.sh output.txt > outputa.txt
|
||||||
|
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||||
|
retnStat=$?
|
||||||
|
if [ $retnStat = "0" ]
|
||||||
|
then
|
||||||
|
echo "successful diff comparison on ISSPTester test"
|
||||||
|
else
|
||||||
|
echo "unsuccessful diff comparison on ISSPTester test"
|
||||||
|
echo "FAILED" > csvCode.txt
|
||||||
|
temp_success="0"
|
||||||
|
fi
|
||||||
|
|
||||||
Loading…
Add table
Reference in a new issue