diff --git a/test_problems/cathermo/DH_graph_1/.cvsignore b/test_problems/cathermo/DH_graph_1/.cvsignore new file mode 100644 index 000000000..cfcf9c707 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/.cvsignore @@ -0,0 +1,15 @@ +Makefile +DH_NaCl_NM.csv +DH_NaCl.csv +DH_NaCl_Pitzer.csv +DH_NaCl_acommon.csv +DH_NaCl_bdotak.csv +DH_NaCl_dilute.csv +DH_graph_1 +DH_graph_1.d +DH_graph_1.out +csvCode.txt +diff.out +diff_test.out +table.csv +.depends diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl.xml b/test_problems/cathermo/DH_graph_1/DH_NaCl.xml new file mode 100644 index 000000000..b22c93dc4 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl.xml @@ -0,0 +1,263 @@ + + + + + + 300 + 101325.0 + + Na+:9.3549 + Cl-:9.3549 + H+:1.0499E-8 + OH-:1.3765E-6 + NaCl(aq):0.98492 + NaOH(aq):3.8836E-6 + NaH3SiO4(aq):6.8798E-5 + SiO2(aq):3.0179E-5 + H3SiO4-:1.0231E-6 + + + + + + + + 1.172576 + + 3.28640E9 + 0.0410 + 3.0 + + + Na+:4.0 + Cl-:3.0 + H+:9.0 + OH-:3.5 + + + H2O(L) + + O H C Fe Si N Na Cl + + H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq) + NaH3SiO4(aq) H3SiO4- + + + + + + + + + + H:2 O:1 + + + + 7.255750050E+01, -6.624454020E-01, + 2.561987460E-03, -4.365919230E-06, + 2.781789810E-09, -4.188671E+04, -2.8827879E+02 + + + + + 0.05555555 + + + + + Na:1 + +1 + + + -240.34 + 2 + + -103.98186, -103.98186 + + + 298.15, 333.15 + + + + + 1.3 + + + + + Cl:1 + -1 + + 1.3 + + + + -167.08 + 2 + + -74.20664, -74.20664 + + + 298.15, 333.15 + + + + + + + H:1 + +1 + + 0.0 + + + + 0.0 + 2 + + 0.0, 0.0 + + + 298.15, 333.15 + + + + + + + O:1 H:1 + -1 + + 1.3 + + + + -230.015 + 2 + + -91.50963 , -85. + + + 298.15, 333.15 + + + + + + + Na:1 Cl:1 + + 1.3 + + -1.0 + weakAcidAssociated + + + -96.03E3 + 2 + + + -174.5057463, -174.5057463 + + + 298.15, 333.15 + + + + + + + Na:1 O:1 H:1 + + 1.3 + + -1.0 + weakAcidAssociated + + + -472.4865 + 2 + + + -195.02569, -195.02569 + + + 298.15, 323.15 + + + + + + + Si:1 O:2 + + 1.3 + + 0.0 + nonpolarNeutral + + + -890. + 2 + + -363.2104, -300. + + + 298.15, 323.15 + + + + + + + Na:1 H:3 Si:1 O:4 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + -890. + 2 + + -694.683918 , -300. + + + 298.15, 323.15 + + + + + + + Si:1 O:4 H:3 + -1 + -1.0 + chargedSpecies + + 1.3 + + + + 0.0 + 2 + + -588.0556 , -450 + + + 298.15, 333.15 + + + + + + + + diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_NM.xml b/test_problems/cathermo/DH_graph_1/DH_NaCl_NM.xml new file mode 100644 index 000000000..ef084e6ff --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_NM.xml @@ -0,0 +1,270 @@ + + + + + + H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) + NaH3SiO4(aq) SiO2(aq) H3SiO4- + + + 300 + 101325.0 + + Na+:3.0 + Cl-:3.0 + H+:1.0499E-8 + OH-:1.3765E-6 + NaCl(aq):0.98492 + NaOH(aq):3.8836E-6 + NaH3SiO4(aq):6.8798E-5 + SiO2(aq):3.0179E-5 + H3SiO4-:1.0231E-6 + + + + + + + + 1.172576 + + 3.28640E9 + + + + H+:Cl-:0.27 + Na+:Cl-:0.15 + Na+:OH-:0.06 + + + NaCl(aq):-1.0 + + + H+:chargedSpecies + NaCl(aq):weakAcidAssociated + + + H2O(L) + + O H C Fe Si N Na Cl + + + + + + + H:2 O:1 + + + + 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06, + 2.781789810E-09, -4.188654990E+04, -2.882801370E+02 + + + + + 0.05555555 + + + + + Na:1 + +1 + + + 0.0 + 2 + + -125.5213, -125.5213 + + + 298.15, 333.15 + + + + + 1.3 + + + + + Cl:1 + -1 + + 1.3 + + + + 0.0 + 2 + + -52.8716 , -52.8716 + + + 298.15, 333.15 + + + + + + + H:1 + +1 + + 1.3 + + + + 0.0 + 2 + + 0.0 , 0.0 + + + 298.15, 333.15 + + + + + + + O:1 H:1 + -1 + + 1.3 + + + + 0.0 + 2 + + -91.523 , -91.523 + + + 298.15, 333.15 + + + + + + + Na:1 Cl:1 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + Si:1 O:2 + 0 + 0.0 + nonpolarNeutral + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + Na:1 O:1 H:1 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + Si:1 O:4 H:3 + -1 + -1.0 + chargedSpecies + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + Na:1 Si:1 O:4 H:3 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + + diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv new file mode 100644 index 000000000..e361d5b5b --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_NM_blessed.csv @@ -0,0 +1,101 @@ + Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water + 0, 0, 1, 0, 1, 1, 1 + 0.0010203, 0.0319422, 0.964651, -0.0156299, 0.964651, 0.964651, 1 + 0.00408122, 0.0638844, 0.933152, -0.0300474, 0.933152, 0.933152, 1 + 0.00918274, 0.0958266, 0.905034, -0.0433353, 0.905034, 0.905034, 1.00001 + 0.0163249, 0.127769, 0.879899, -0.055567, 0.879899, 0.879899, 1.00002 + 0.0255076, 0.159711, 0.857417, -0.0668077, 0.857417, 0.857417, 1.00004 + 0.0367309, 0.191653, 0.837306, -0.0771158, 0.837306, 0.837306, 1.00007 + 0.0499949, 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6.557, 6.557, 0.630394 + 9.40312, 3.06645, 6.93592, 0.841104, 6.93592, 6.93592, 0.617541 + 9.60004, 3.09839, 7.34149, 0.865784, 7.34149, 7.34149, 0.604548 + 9.799, 3.13034, 7.77581, 0.890746, 7.77581, 7.77581, 0.591426 + 10, 3.16228, 8.24114, 0.915987, 8.24114, 8.24114, 0.57819 diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer.xml b/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer.xml new file mode 100644 index 000000000..f2814426f --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer.xml @@ -0,0 +1,270 @@ + + + + + + H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) + NaH3SiO4(aq) SiO2(aq) H3SiO4- + + + 300 + 101325.0 + + Na+:3.0 + Cl-:3.0 + H+:1.0499E-8 + OH-:1.3765E-6 + NaCl(aq):0.98492 + NaOH(aq):3.8836E-6 + NaH3SiO4(aq):6.8798E-5 + SiO2(aq):3.0179E-5 + H3SiO4-:1.0231E-6 + + + + + + + + 1.172576 + + 3.28640E9 + + + + H+:Cl-:0.27 + Na+:Cl-:0.15 + Na+:OH-:0.06 + + + NaCl(aq):-1.0 + + + H+:chargedSpecies + NaCl(aq):weakAcidAssociated + + + H2O(L) + + O H C Fe Si N Na Cl + + + + + + + H:2 O:1 + + + + 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06, + 2.781789810E-09, -4.188654990E+04, -2.882801370E+02 + + + + + 0.05555555 + + + + + Na:1 + +1 + + + 0.0 + 2 + + -125.5213, -125.5213 + + + 298.15, 333.15 + + + + + 1.3 + + + + + Cl:1 + -1 + + 1.3 + + + + 0.0 + 2 + + -52.8716 , -52.8716 + + + 298.15, 333.15 + + + + + + + H:1 + +1 + + 1.3 + + + + 0.0 + 2 + + 0.0 , 0.0 + + + 298.15, 333.15 + + + + + + + O:1 H:1 + -1 + + 1.3 + + + + 0.0 + 2 + + -91.523 , -91.523 + + + 298.15, 333.15 + + + + + + + Na:1 Cl:1 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + Si:1 O:2 + 0 + 0.0 + nonpolarNeutral + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + Na:1 O:1 H:1 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + Si:1 O:4 H:3 + -1 + -1.0 + chargedSpecies + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + Na:1 Si:1 O:4 H:3 + 0 + -1.0 + weakAcidAssociated + + 1.3 + + + + 0.0 + 2 + + -63.47 , -63.47 + + + 298.15, 333.15 + + + + + + + + + diff --git a/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv b/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv new file mode 100644 index 000000000..fda0c2f53 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_Pitzer_blessed.csv @@ -0,0 +1,101 @@ + Is, sqrtIs, meanAc, log10(meanAC), acMol_Na+,, acMol_Cl-, ac_Water + 0, 0, 1, 0, 1, 1, 1 + 0.0010203, 0.0319422, 0.964282, -0.015796, 0.964282, 0.964282, 1 + 0.00408122, 0.0638844, 0.931783, -0.0306852, 0.931783, 0.931783, 1 + 0.00918274, 0.0958266, 0.902164, -0.0447144, 0.902164, 0.902164, 1.00001 + 0.0163249, 0.127769, 0.875133, -0.0579257, 0.875133, 0.875133, 1.00002 + 0.0255076, 0.159711, 0.850439, -0.070357, 0.850439, 0.850439, 1.00005 + 0.0367309, 0.191653, 0.827861, -0.0820425, 0.827861, 0.827861, 1.00008 + 0.0499949, 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000000000..826575880 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_NaCl_dilute.xml @@ -0,0 +1,262 @@ + + + + + + 300 + 101325.0 + + Na+:9.3549 + Cl-:9.3549 + H+:1.0499E-8 + OH-:1.3765E-6 + NaCl(aq):0.98492 + NaOH(aq):3.8836E-6 + NaH3SiO4(aq):6.8798E-5 + SiO2(aq):3.0179E-5 + H3SiO4-:1.0231E-6 + + + + + + + + 1.172576 + + 3.28640E9 + 3.0 + + + Na+:4.0 + Cl-:3.0 + H+:9.0 + OH-:3.5 + + + H2O(L) + + O H C Fe Si N Na Cl + + H2O(L) Na+ Cl- H+ OH- NaCl(aq) NaOH(aq) SiO2(aq) + NaH3SiO4(aq) H3SiO4- + + + + + + + + + + H:2 O:1 + + + + 7.255750050E+01, -6.624454020E-01, + 2.561987460E-03, -4.365919230E-06, + 2.781789810E-09, -4.188671E+04, -2.8827879E+02 + + + + + 0.05555555 + + + + + Na:1 + +1 + + + -240.34 + 2 + + -103.98186, -103.98186 + + + 298.15, 333.15 + + + + + 1.3 + + + + + Cl:1 + -1 + + 1.3 + + + + -167.08 + 2 + + -74.20664, -74.20664 + + + 298.15, 333.15 + + + + + + + H:1 + +1 + + 0.0 + + + + 0.0 + 2 + + 0.0, 0.0 + + + 298.15, 333.15 + + + + + + + O:1 H:1 + -1 + + 1.3 + + + + 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a/test_problems/cathermo/DH_graph_1/DH_graph_1.cpp b/test_problems/cathermo/DH_graph_1/DH_graph_1.cpp new file mode 100644 index 000000000..08d0ac7f2 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/DH_graph_1.cpp @@ -0,0 +1,144 @@ +/** + * + * @file DH_graph_1 + */ + +/* + * $Author$ + * $Date$ + * $Revision$ + */ +#include + +#ifdef SRCDIRTREE +#include "ct_defs.h" +#include "logger.h" +#include "DebyeHuckel.h" +#else +#include "cantera/Cantera.h" +#include "cantera/kernel/logger.h" +#include "cantera/kernel/thermo/DebyeHuckel.h" +#endif + +using namespace Cantera; + +class fileLog: public Logger { +public: + fileLog(string fName) { + m_fName = fName; + m_fs.open(fName.c_str()); + } + + virtual void write(const string& msg) { + m_fs << msg; + } + + virtual ~fileLog() { + m_fs.close(); + } + + string m_fName; + fstream m_fs; + +}; + +void printUsage() { + cout << "usage: DH_test " << endl; + cout <<" -> Everything is hardwired" << endl; +} + +void pAtable(DebyeHuckel *DH) { + int nsp = DH->nSpecies(); + double acMol[100]; + double mf[100]; + double activities[100]; + double moll[100]; + + DH->getMolalityActivityCoefficients(acMol); + DH->getMoleFractions(mf); + DH->getActivities(activities); + DH->getMolalities(moll); + string sName; + printf(" Name Activity ActCoeffMolal " + " MoleFract Molality\n"); + for (int k = 0; k < nsp; k++) { + sName = DH->speciesName(k); + printf("%16s %13g %13g %13g %13g\n", + sName.c_str(), activities[k], acMol[k], mf[k], moll[k]); + } +} + +int main(int argc, char **argv) +{ + + int retn = 0; + int i; + string commandFile = "vcs_Cantera.inp"; + try { + + char iFile[80]; + strcpy(iFile, "DH_NaCl.xml"); + if (argc > 1) { + strcpy(iFile, argv[1]); + } + fileLog *fl = new fileLog("DH_graph_1.log"); + setLogger(fl); + + DebyeHuckel *DH = new DebyeHuckel(iFile, "NaCl_electrolyte"); + + int nsp = DH->nSpecies(); + double acMol[100]; + double mf[100]; + double moll[100]; + DH->getMoleFractions(mf); + string sName; + + DH->setState_TP(298.15, 1.01325E5); + + int i1 = DH->speciesIndex("Na+"); + int i2 = DH->speciesIndex("Cl-"); + int i3 = DH->speciesIndex("H2O(L)"); + for (i = 1; i < nsp; i++) { + moll[i] = 0.0; + } + DH->setMolalities(moll); + double Itop = 10.; + double Ibot = 0.0; + double ISQRTtop = sqrt(Itop); + double ISQRTbot = sqrt(Ibot); + double ISQRT; + double Is = 0.0; + int its = 100; + printf(" Is, sqrtIs, meanAc," + " log10(meanAC), acMol_Na+," + ", acMol_Cl-, ac_Water\n"); + for (i = 0; i < its; i++) { + ISQRT = ISQRTtop*((double)i)/(its - 1.0) + + ISQRTbot*(1.0 - (double)i/(its - 1.0)); + Is = ISQRT * ISQRT; + moll[i1] = Is; + moll[i2] = Is; + DH->setMolalities(moll); + DH->getMolalityActivityCoefficients(acMol); + double meanAC = sqrt(acMol[i1] * acMol[i2]); + printf("%15g, %15g, %15g, %15g, %15g, %15g, %15g\n", + Is, ISQRT, meanAC, log10(meanAC), + acMol[i1], acMol[i2], acMol[i3]); + } + + + delete DH; + DH = 0; + /* + * This delete the file logger amongst other things. + */ + Cantera::appdelete(); + + return retn; + + } catch (CanteraError) { + + showErrors(); + return -1; + } +} diff --git a/test_problems/cathermo/DH_graph_1/Makefile.in b/test_problems/cathermo/DH_graph_1/Makefile.in new file mode 100644 index 000000000..2703c6e30 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/Makefile.in @@ -0,0 +1,112 @@ +#!/bin/sh + +############################################################################ +# +# Makefile to compile and link a C++ application to +# Cantera. +# +############################################################################# + +# addition to suffixes +.SUFFIXES : .d + +# the name of the executable program to be created +PROG_NAME = DH_graph_1 + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = DH_graph_1.o + +# Location of the current build. Will assume that tests are run +# in the source directory tree location +src_dir_tree = 1 + +# additional flags to be passed to the linker. If your program +# requires other external libraries, put them here +LINK_OPTIONS = @EXTRA_LINK@ + +############################################################################# + +# Check to see whether we are in the msvc++ environment +os_is_win = @OS_IS_WIN@ + +# Fortran libraries +FORT_LIBS = @FLIBS@ + +# the C++ compiler +CXX = @CXX@ + +# C++ compile flags +ifeq ($(src_dir_tree), 1) +CXX_FLAGS = -DSRCDIRTREE @CXXFLAGS@ +else +CXX_FLAGS = @CXXFLAGS@ +endif + +# Ending C++ linking libraries +LCXX_END_LIBS = @LCXX_END_LIBS@ + +# the directory where the Cantera libraries are located +CANTERA_LIBDIR=@buildlib@ + +# required Cantera libraries +CANTERA_LIBS = @LOCAL_LIBS@ -lctcxx + +# the directory where Cantera include files may be found. +ifeq ($(src_dir_tree), 1) +CANTERA_INCDIR=../../../Cantera/src +INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/thermo +else +CANTERA_INCDIR=@ctroot@/build/include/cantera +INCLUDES=-I$(CANTERA_INCDIR) -I$(CANTERA_INCDIR)/kernel +endif + +# flags passed to the C++ compiler/linker for the linking step +LCXX_FLAGS = -L$(CANTERA_LIBDIR) @LOCAL_LIB_DIRS@ @CXXFLAGS@ + +# How to compile C++ source files to object files +.@CXX_EXT@.@OBJ_EXT@: + $(CXX) -c $< $(INCLUDES) $(CXX_FLAGS) + +# How to compile the dependency file +.cpp.d: + g++ -MM $(INCLUDES) $(CXX_FLAGS) $*.cpp > $*.d + +# List of dependency files to be created +DEPENDS=$(OBJS:.o=.d) + +# Program Name +PROGRAM = $(PROG_NAME)$(EXE_EXT) + +all: $(PROGRAM) .depends + +$(PROGRAM): $(OBJS) $(CANTERA_LIBDIR)/libcantera.a \ + $(CANTERA_LIBDIR)/libcaThermo.a + $(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \ + $(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \ + $(LCXX_END_LIBS) + +# depends target -> forces recalculation of dependencies +depends: + @MAKE@ .depends + +.depends: $(DEPENDS) + cat $(DEPENDS) > .depends + +# Do the test -> For the windows vc++ environment, we have to skip checking on +# whether the program is uptodate, because we don't utilize make +# in that environment to build programs. +test: +ifeq ($(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 ) + diff --git a/test_problems/cathermo/DH_graph_1/README b/test_problems/cathermo/DH_graph_1/README new file mode 100644 index 000000000..d96569d35 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/README @@ -0,0 +1,2 @@ +This test exercises the basic DebyeHuckel model using all of its various forms. + diff --git a/test_problems/cathermo/DH_graph_1/runtest b/test_problems/cathermo/DH_graph_1/runtest new file mode 100755 index 000000000..47a935a55 --- /dev/null +++ b/test_problems/cathermo/DH_graph_1/runtest @@ -0,0 +1,170 @@ +#!/bin/sh +# +# run_test +# +########################################################################## +# A couple of validity checks +if test ! $# -eq 0 ; then + echo 'usage: runtest' + echo ' ' + exit -1 +fi + +temp_success="0" +/bin/rm -f output.txt outputa.txt +########################################################################## +prog=DH_graph_1 +if test ! -x $prog ; then + echo $prog ' does not exist' + exit -1 +fi +########################################################################## +/bin/rm -f test.out test.diff DH_graph_1.out + +echo 'Testing the DH dilute act calculation - act vs I' +$prog DH_NaCl_dilute.xml > DH_graph_1.out +retnStat=$? +echo 'Making a comparison with the good saved solution: ' +echo '--------------------------------------------------------------------------------' +diff DH_graph_1.out DH_NaCl_dilute_blessed.csv > diff.out +zres=$? +cat diff.out +echo '--------------------------------------------------------------------------------' +echo 'End of comparison' +if test "$zres" = "0" -a "$retnStat" = "0"; then + echo 'test dilute passed' +else + echo 'test dilute failed' + temp_success="1" + if [ $retnStat != "0" ] + then + echo "$prog returned with bad status, $retnStat, check output" + fi +fi + +########################################################################## +/bin/rm -f test.out test.diff DH_NaCl_acommon.csv + +echo 'Testing the DH dilute act calculation - act vs I' +$prog DH_NaCl_acommon.xml > DH_NaCl_acommon.csv +retnStat=$? +echo 'Making a comparison with the good saved solution: ' +echo '--------------------------------------------------------------------------------' +diff DH_NaCl_acommon.csv DH_NaCl_acommon_blessed.csv > diff.out +zres=$? +cat diff.out +echo '--------------------------------------------------------------------------------' +echo 'End of comparison' +if test "$zres" = "0" -a "$retnStat" = "0"; then + echo 'test acommon passed' +else + echo 'test acommon failed' + temp_success="1" + if [ $retnStat != "0" ] + then + echo "$prog returned with bad status, $retnStat, check output" + fi +fi + +########################################################################## +/bin/rm -f test.out test.diff DH_NaCl_acommon.csv + +echo 'Testing the DH dilute act calculation - act vs I' +$prog DH_NaCl_acommon.xml > DH_NaCl_acommon.csv +retnStat=$? +echo 'Making a comparison with the good saved solution: ' +echo '--------------------------------------------------------------------------------' +diff DH_NaCl_acommon.csv DH_NaCl_acommon_blessed.csv > diff.out +zres=$? +cat diff.out +echo '--------------------------------------------------------------------------------' +echo 'End of comparison' +if test "$zres" = "0" -a "$retnStat" = "0"; then + echo 'test acommon passed' +else + echo 'test acommon failed' + temp_success="1" + if [ $retnStat != "0" ] + then + echo "$prog returned with bad status, $retnStat, check output" + fi +fi +########################################################################## +/bin/rm -f test.out test.diff DH_NaCl_bdotak.csv + +echo 'Testing the DH bdotak act calculation - act vs I' +$prog DH_NaCl_bdotak.xml > DH_NaCl_bdotak.csv +retnStat=$? +echo 'Making a comparison with the good saved solution: ' +echo '--------------------------------------------------------------------------------' +diff DH_NaCl_bdotak.csv DH_NaCl_bdotak_blessed.csv > diff.out +zres=$? +cat diff.out +echo '--------------------------------------------------------------------------------' +echo 'End of comparison' +if test "$zres" = "0" -a "$retnStat" = "0"; then + echo 'test bdotak passed' +else + echo 'test bdotak failed' + temp_success="1" + if [ $retnStat != "0" ] + then + echo "$prog returned with bad status, $retnStat, check output" + fi +fi + +########################################################################## +/bin/rm -f test.out test.diff DH_NaCl_NM.csv + +echo 'Testing the DH NM act calculation - act vs I' +$prog DH_NaCl_NM.xml > DH_NaCl_NM.csv +retnStat=$? +echo 'Making a comparison with the good saved solution: ' +echo '--------------------------------------------------------------------------------' +diff DH_NaCl_NM.csv DH_NaCl_NM_blessed.csv > diff.out +zres=$? +cat diff.out +echo '--------------------------------------------------------------------------------' +echo 'End of comparison' +if test "$zres" = "0" -a "$retnStat" = "0"; then + echo 'test NM passed' +else + echo 'test NM failed' + temp_success="1" + if [ $retnStat != "0" ] + then + echo "$prog returned with bad status, $retnStat, check output" + fi +fi + +########################################################################## +/bin/rm -f test.out test.diff DH_NaCl_Pitzer.csv + +echo 'Testing the DH Pitzer act calculation - act vs I' +$prog DH_NaCl_Pitzer.xml > DH_NaCl_Pitzer.csv +retnStat=$? +echo 'Making a comparison with the good saved solution: ' +echo '--------------------------------------------------------------------------------' +diff DH_NaCl_Pitzer.csv DH_NaCl_Pitzer_blessed.csv > diff.out +zres=$? +cat diff.out +echo '--------------------------------------------------------------------------------' +echo 'End of comparison' +if test "$zres" = "0" -a "$retnStat" = "0"; then + echo 'test Pitzer passed' +else + echo 'test Pitzer failed' + temp_success="1" + if [ $retnStat != "0" ] + then + echo "$prog returned with bad status, $retnStat, check output" + fi +fi +########################################################################## +if test $temp_success = "0" ; then + echo 'Overall DH_graph_1 test passed' + echo "PASSED" > csvCode.txt +else + echo 'Overall DH_graph_1 test failed' + echo "FAILED" > csvCode.txt +fi diff --git a/test_problems/cathermo/Makefile.in b/test_problems/cathermo/Makefile.in index bea6061b5..27ea20dd6 100644 --- a/test_problems/cathermo/Makefile.in +++ b/test_problems/cathermo/Makefile.in @@ -25,6 +25,7 @@ ifeq ($(test_electrolytes),1) cd HMW_graph_VvT; @MAKE@ all cd HMW_test_1; @MAKE@ all cd HMW_test_3; @MAKE@ all + cd DH_graph_1; @MAKE@ all endif test: @@ -45,6 +46,7 @@ ifeq ($(test_electrolytes),1) cd HMW_graph_VvT; @MAKE@ test cd HMW_test_1; @MAKE@ test cd HMW_test_3; @MAKE@ test + cd DH_graph_1; @MAKE@ test endif clean: @@ -63,6 +65,7 @@ clean: cd HMW_graph_VvT; @MAKE@ clean cd HMW_test_1; @MAKE@ clean cd HMW_test_3; @MAKE@ clean + cd DH_graph_1; @MAKE@ clean depends: ifeq ($(test_issp),1) @@ -82,4 +85,5 @@ ifeq ($(test_electrolytes),1) cd HMW_graph_VvT; @MAKE@ depends cd HMW_test_1; @MAKE@ depends cd HMW_test_3; @MAKE@ depends + cd DH_graph_1; @MAKE@ depends endif