Added a test for nComponents < number of elements

test_problems/ChemEquil_red1/.cvsignore

@@ -0,0 +1,5 @@
+basopt_red1
+Makefile
+output.txt
+csvCode.txt
+diff_test.out

test_problems/ChemEquil_red1/Makefile.in

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+#!/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 = basopt_red1
+
+# the object files to be linked together. List those generated from Fortran
+# and from C/C++ separately
+OBJS = basopt_red1.o
+
+# Location of the current build. Will assume that tests are run
+# in the source directory tree location
+src_dir_tree = 0
+
+# 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
+else
+CANTERA_INCDIR=@ctroot@/build/include/cantera
+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 $< -I$(CANTERA_INCDIR) $(CXX_FLAGS)
+
+# How to compile the dependency file
+.cpp.d:
+	@CXX_DEPENDS@ -I$(CANTERA_INCDIR) $(CXX_FLAGS) $*.cpp > $*.d
+
+# List of dependency files to be created
+DEPENDS=$(OBJS:.o=.d)
+
+# Program Name
+PROGRAM = $(PROG_NAME)$(EXE_EXT)
+
+all: $(PROGRAM)
+
+$(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@ -s $(PROGRAM)
+endif
+	@ ./runtest
+
+clean:
+	$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends
+	../../bin/rm_cvsignore
+	(if test -d SunWS_cache ; then \
+           $(RM) -rf SunWS_cache ; \
+         fi )
+

test_problems/ChemEquil_red1/basopt_red1.cpp

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+/*
+ *  $Author$
+ *  $Date$
+ *  $Revision$
+ *
+ */
+
+#ifdef SRCDIRTREE
+#include "ct_defs.h"
+#include "ThermoPhase.h"
+#include "IdealGasMix.h"
+#include "equil.h"
+#else
+#include "Cantera.h"
+#include "IdealGasMix.h"
+#include "equilibrium.h"
+#endif
+
+using namespace std;
+using namespace Cantera;
+
+#ifdef DEBUG_HKM
+extern int debug_print_lvl;
+extern int debug_prnt_lvl;
+#endif
+
+int main(int argc, char **argv) {
+  try {
+    IdealGasMix g("red1.xml", "gri30_mix");
+
+#ifdef DEBUG_HKM
+   debug_print_lvl = 0;
+   debug_prnt_lvl = 0;
+#endif
+
+    double pres = 1.0E5;
+    g.setState_TPX(2000.0, pres, "C2H2:0.9, CH:0.1");
+
+    MultiPhase mphase;
+    mphase.addPhase(&g, 10.0);
+    mphase.init();
+    int usedZeroedSpecies = 0;
+    vector_int orderVectorSpecies;
+    vector_int orderVectorElements;
+
+    bool doFormMatrix = true;
+    vector_fp formRxnMatrix;
+
+    int nc = BasisOptimize(&usedZeroedSpecies, doFormMatrix,
+		           &mphase, orderVectorSpecies,
+                           orderVectorElements,
+                           formRxnMatrix);
+
+    cout << "number of components = " << nc << endl;
+
+    /*
+     * The ChemEquil solver throws an error for this case.
+     * The MultiPhaseEquil solver just gets the wrong result.
+     */
+    equilibrate(g, "TP", -1);
+    cout << g;
+ 
+    return 0;
+  }
+  catch (CanteraError) {
+    showErrors(cerr);
+    cerr << "program terminating." << endl;
+    return -1;
+  }
+}

test_problems/ChemEquil_red1/output_blessed.txt

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+number of components = 1
+ 
+  gri30_mix:
+ 
+       temperature            2000  K
+          pressure          100000  Pa
+           density        0.156582  kg/m^3
+  mean mol. weight         26.0379  amu
+ 
+                          1 kg            1 kmol
+                       -----------      ------------
+          enthalpy     1.32407e+07        3.448e+08     J
+   internal energy     1.26021e+07        3.281e+08     J
+           entropy         12321.9        3.208e+05     J/K
+    Gibbs function     -1.1403e+07       -2.969e+08     J
+ heat capacity c_p         3110.34        8.099e+04     J/K
+ heat capacity c_v         2791.01        7.267e+04     J/K
+ 
+                           X                 Y          Chem. Pot. / RT    
+                     -------------     ------------     ------------
+                CH    5.94369e-09      2.97184e-09          -8.9275
+              C2H2              1                1          -17.855

test_problems/ChemEquil_red1/runtest

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+#!/bin/sh
+#
+#
+temp_success="1"
+/bin/rm  -f output.txt outputa.txt
+testName="baseopt_red1"
+
+#################################################################
+#
+#################################################################
+CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
+
+CANTERA_BIN=${CANTERA_BIN:=../../bin}
+./basopt_red1 > output.txt
+retnStat=$?
+if [ $retnStat != "0" ]
+then
+  temp_success="0"
+  echo "$testName returned with bad status, $retnStat, check output"
+fi
+
+diff -w output.txt output_blessed.txt > diff_test.out
+retnStat=$?
+if [ $retnStat = "0" ]
+then
+  echo "successful diff comparison on $testName test"
+else
+  echo "unsuccessful diff comparison on $testName test"
+  echo "FAILED" > csvCode.txt
+  temp_success="0"
+fi
+