adding statmech testing suite
This commit is contained in:
Nicholas Malaya
parent
d9381b55da
commit
2d2c16ec38
12 changed files with 572 additions and 1 deletions
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@ -151,6 +151,7 @@ AC_OUTPUT(Makefile \
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test_problems/cathermo/VPissp/Makefile \
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test_problems/cathermo/wtWater/Makefile \
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test_problems/PecosTransport/Makefile \
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test_problems/statmech/Makefile \
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doc/Makefile \
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doc/doxygen/Makefile \
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src/Makefile \
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@ -4,7 +4,7 @@ SUBDIRS += ChemEquil_ionizedGas ChemEquil_red1 CpJump cxx_ex diamondSurf
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SUBDIRS += diamondSurf_dupl fracCoeff multiGasTransport NASA9poly_test
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SUBDIRS += negATest printUtilUnitTest pureFluidTest silane_equil
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SUBDIRS += spectroscopy surfkin surfSolverTest VPsilane_test
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SUBDIRS += VCSnonideal PecosTransport
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SUBDIRS += VCSnonideal PecosTransport statmech
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#f77test
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30
test_problems/statmech/Makefile.am
Normal file
30
test_problems/statmech/Makefile.am
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@ -0,0 +1,30 @@
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INC = -I. -I$(top_builddir)/build/include/ -g
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AM_CPPFLAGS = $(INC)
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AM_CXXFLAGS = $(AM_CPPFLAGS)
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LINK = -lctcxx -luser -loneD -lzeroD -lequil -lkinetics -ltransport -lthermo
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LINK += -lctnumerics -lctmath -ltpx -lctspectra -lconverters -lctbase -lcvode
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LINK += -lctlapack -lctblas -lctf2c -lm -lstdc++
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AM_LDFLAGS = -L$(top_builddir)/build/lib/
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LIBS = $(LINK)
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check_PROGRAMS = statmech_test \
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statmech_test_poly \
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statmech_test_Fe
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library_includedir = $(INC)
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#-----------------------
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# Cantera DH graph test
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#-----------------------
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statmech_test_SOURCES = statmech_test.cpp
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statmech_test_poly_SOURCES = statmech_test_poly.cpp
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statmech_test_Fe_SOURCES = statmech_test_Fe.cpp
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TESTS_ENVIRONMENT =
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TESTS = statmech_test \
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statmech_test_poly \
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statmech_test_Fe
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EXTRA_DIST = runtest_stat
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15
test_problems/statmech/runtest_stat
Executable file
15
test_problems/statmech/runtest_stat
Executable file
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@ -0,0 +1,15 @@
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#!/bin/sh
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#
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#
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temp_success="1"
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/bin/rm -f output.txt outputa.txt
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tname="mixGasTransport"
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#################################################################
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#
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#################################################################
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CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
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CANTERA_BIN=${CANTERA_BIN:=../../bin}
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./statmech_test > output.txt
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exit $?
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64
test_problems/statmech/statmech_properties.cpp
Normal file
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test_problems/statmech/statmech_properties.cpp
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@ -0,0 +1,64 @@
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/**
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* @file statmech
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* test problem for statistical mechanics in cantera
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*/
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// Example
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//
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// Test case for the statistical mechanics in cantera
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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 <string>
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#include <iomanip>
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using namespace std;
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/*****************************************************************/
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/*****************************************************************/
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#include "Cantera.h"
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#include "transport.h"
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#include "IdealGasMix.h"
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#include "equil.h"
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#include "TransportFactory.h"
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using namespace Cantera;
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using namespace Cantera_CXX;
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int main(int argc, char** argv)
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{
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try
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{
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int k;
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IdealGasMix g("test_stat.xml");
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int nsp = g.nSpecies();
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double pres = 1.0E5;
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vector_fp Xset(nsp, 0.0);
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Xset[0] = 0.5 ;
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Xset[1] = 0.5;
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g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
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equilibrate(g, "TP", -1);
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vector_fp cp_R(nsp, 0.0);
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g.getCp_R(DATA_PTR(cp_R));
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}
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catch (CanteraError)
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{
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showErrors(cout);
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return 1;
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}
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// Mark it zero!
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return 0;
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}
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115
test_problems/statmech/statmech_test.cpp
Normal file
115
test_problems/statmech/statmech_test.cpp
Normal file
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@ -0,0 +1,115 @@
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/**
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* @file statmech
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* test problem for statistical mechanics in cantera
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*/
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// Example
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//
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// Test case for the statistical mechanics in cantera
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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 <string>
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#include <iomanip>
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using namespace std;
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/*****************************************************************/
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/*****************************************************************/
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#include "Cantera.h"
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#include "transport.h"
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#include "IdealGasMix.h"
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#include "equil.h"
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#include "TransportFactory.h"
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using namespace Cantera;
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using namespace Cantera_CXX;
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int main(int argc, char** argv)
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{
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try
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{
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int k;
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IdealGasMix g("test_stat.xml");
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int nsp = g.nSpecies();
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double pres = 1.0E5;
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vector_fp Xset(nsp, 0.0);
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Xset[0] = 0.5 ;
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Xset[1] = 0.5;
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g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
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equilibrate(g, "TP", -1);
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vector_fp cp_R(nsp, 0.0);
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g.getCp_R(DATA_PTR(cp_R));
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//for(int i=0;i<nsp;i++)
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//{
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// std::cout.precision(10);
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// std::cout << cp_R[i] << std::endl;
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// }
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// error check-- exactly 2.5 for atoms
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if(cp_R[0] != 2.5)
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{
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std::cout << "Error for monotomic Species!\n";
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return 1;
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}
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// error check: analytical result is more complicated for
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// molecules. One species should suffice, lets try NO2, with
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// three vibrational modes:
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/// theta[0]: 1.07900e3
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/// theta[1]: 1.90000e3
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/// theta[2]: 2.32700e3
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// at T = 1500
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//
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// This is precisely: 6.655804161 (e.g. 5/2 + 2 + 3.1558..)
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//
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double theta[3];
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theta[0] = 1.07900e3;
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theta[1] = 1.90000e3;
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theta[2] = 2.32700e3;
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double T;
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T = 1500.0;
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double denom;
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double ctr = 0.0;
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double GasConstant = 1.0;
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for(int i = 0; i < 3; i++)
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{
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denom = exp(2*theta[i]/T) - 2* exp(theta[i]/T) + 1;
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ctr += GasConstant * theta[i] * (theta[i] * exp(theta[i]/T)/(T*T))/ (denom);
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//std::cout << "survey says: " << ctr << " and denom is: " << denom << std::endl;
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}
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//std::cout << "survey says: " << ctr << " and denom is: " << denom << std::endl;
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double sol = ctr + 5/2 + 2;
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double tol = 1e-9;
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if(abs(cp_R[3] - sol) >= tol )
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{
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double diff = cp_R[3]-sol;
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std::cout << "Error for Species NO2!\n";
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std::cout << "Diff was: " << diff << "\n";
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return 1;
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}
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}
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catch (CanteraError)
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{
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showErrors(cout);
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return 1;
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}
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// Mark it zero!
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return 0;
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}
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75
test_problems/statmech/statmech_test_Fe.cpp
Normal file
75
test_problems/statmech/statmech_test_Fe.cpp
Normal file
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@ -0,0 +1,75 @@
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/**
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* @file statmech
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* test problem for statistical mechanics in cantera
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*/
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// Example
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//
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// Test case to check error thrown if using Fe (not supported species)
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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 <string>
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#include <iomanip>
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using namespace std;
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/*****************************************************************/
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/*****************************************************************/
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#include "Cantera.h"
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#include "transport.h"
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#include "IdealGasMix.h"
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#include "equil.h"
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#include "TransportFactory.h"
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using namespace Cantera;
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using namespace Cantera_CXX;
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int main(int argc, char** argv)
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{
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try
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{
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int k;
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IdealGasMix g("test_stat_Fe.xml");
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int nsp = g.nSpecies();
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double pres = 1.0E5;
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vector_fp Xset(nsp, 0.0);
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Xset[0] = 0.5 ;
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Xset[1] = 0.5;
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g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
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equilibrate(g, "TP", -1);
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vector_fp cp_R(nsp, 0.0);
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g.getCp_R(DATA_PTR(cp_R));
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for(int i=0;i<nsp;i++)
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{
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std::cout << cp_R[i] << std::endl;
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}
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// error check
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if(cp_R[0] != 0)
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{
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std::cout << "Error for monotomic Species!\n";
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return 1;
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}
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}
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catch (CanteraError)
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{
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// need to get error here because of loading Fe in input file, when
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// no Fe exists in the species information table, in statmech.cpp
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//showErrors(cout);
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return 0;
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}
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// Mark it zero!
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return 1;
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}
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77
test_problems/statmech/statmech_test_poly.cpp
Normal file
77
test_problems/statmech/statmech_test_poly.cpp
Normal file
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@ -0,0 +1,77 @@
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/**
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* @file statmech
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* test problem for statistical mechanics in cantera
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*/
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// Example
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//
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// Test case for the statistical mechanics in cantera
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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 <string>
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#include <iomanip>
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using namespace std;
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/*****************************************************************/
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/*****************************************************************/
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#include "Cantera.h"
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#include "transport.h"
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#include "IdealGasMix.h"
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#include "equil.h"
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#include "TransportFactory.h"
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using namespace Cantera;
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using namespace Cantera_CXX;
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int main(int argc, char** argv)
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{
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try
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{
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int k;
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IdealGasMix g("test_stat_err.xml");
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int nsp = g.nSpecies();
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double pres = 1.0E5;
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vector_fp Xset(nsp, 0.0);
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Xset[0] = 0.5 ;
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Xset[1] = 0.5;
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g.setState_TPX(1500.0, pres, DATA_PTR(Xset));
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equilibrate(g, "TP", -1);
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vector_fp cp_R(nsp, 0.0);
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g.getCp_R(DATA_PTR(cp_R));
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for(int i=0;i<nsp;i++)
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{
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std::cout << cp_R[i] << std::endl;
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}
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// error check
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if(cp_R[0] != 0)
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{
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std::cout << "Error for monotomic Species!\n";
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return 1;
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}
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}
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catch (CanteraError)
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{
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// we wanted to catch an error here for incorrectly trying to use poly methods
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// for the statmech species data, so exit successfully
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//showErrors(cout);
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// Mark it zero!
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return 0;
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}
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// something is wrong: we were suppose to catch an error here: paradox!
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return 1;
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}
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37
test_problems/statmech/test.xml
Normal file
37
test_problems/statmech/test.xml
Normal file
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@ -0,0 +1,37 @@
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase Na -->
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<phase dim="3" id="H">
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<elementArray datasrc="elements.xml">
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O H C Fe Ca N Na Cl
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</elementArray>
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<speciesArray datasrc="#species_test"> H </speciesArray>
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<thermo model="IdealGas">
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<density units="g/cm3">2.165</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_test">
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<!-- species H -->
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<species name="H">
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<atomArray> H:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="1000.0" Tmin="10.0">
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<floatArray name="coeffs" size="7">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
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-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
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</NASA>
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</thermo>
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<density units="g/cm3">2.165</density>
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</species>
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</speciesData>
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</ctml>
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66
test_problems/statmech/test_stat.xml
Normal file
66
test_problems/statmech/test_stat.xml
Normal file
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase H -->
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<phase dim="3" id="H">
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<elementArray datasrc="elements.xml">
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O H C N Na
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</elementArray>
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<speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
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<thermo model="IdealGas">
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<density units="g/cm3">2.165</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_test">
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<!-- species H -->
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<species name="H">
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<atomArray> H:1 </atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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</species>
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<!-- species O -->
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<species name="O">
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<atomArray>O:1</atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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</species>
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<!-- species N -->
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<species name="N">
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<atomArray>N:1</atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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</species>
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<!-- species NO2 -->
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<species name="NO2">
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<atomArray>O:2 N:1</atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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</species>
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</speciesData>
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</ctml>
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||||
44
test_problems/statmech/test_stat_Fe.xml
Normal file
44
test_problems/statmech/test_stat_Fe.xml
Normal file
|
|
@ -0,0 +1,44 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="H">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na Cl Fe
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H Fe</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="2000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species Fe -->
|
||||
<species name="Fe">
|
||||
<atomArray> Fe:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="2000.0" Tmin="1.0">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
47
test_problems/statmech/test_stat_err.xml
Normal file
47
test_problems/statmech/test_stat_err.xml
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase H -->
|
||||
<phase dim="3" id="H">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C N Na Cl
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_test"> H O</speciesArray>
|
||||
<thermo model="IdealGas">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_test">
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray> H:1 </atomArray>
|
||||
<thermo>
|
||||
<StatMech P0="100000.0" Tmax="1000.0" Tmin="0.1">
|
||||
</StatMech>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray> O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA9 P0="100000.0" Tmax="1000.0" Tmin="0.1">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
|
||||
</NASA9>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
Loading…
Add table
Reference in a new issue