From 88d1fa57c01028b81a5231354d2ea3800f92a896 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Sat, 23 Aug 2008 01:00:53 +0000 Subject: [PATCH] Added a test --- test_problems/VPsilane_test/.cvsignore | 12 + test_problems/VPsilane_test/Makefile.in | 110 ++++ .../VPsilane_test/output_blessed.txt | 419 +++++++++++++++ test_problems/VPsilane_test/runtest | 32 ++ test_problems/VPsilane_test/silane.xml | 496 ++++++++++++++++++ test_problems/VPsilane_test/silane_equil.cpp | 39 ++ 6 files changed, 1108 insertions(+) create mode 100644 test_problems/VPsilane_test/.cvsignore create mode 100644 test_problems/VPsilane_test/Makefile.in create mode 100644 test_problems/VPsilane_test/output_blessed.txt create mode 100755 test_problems/VPsilane_test/runtest create mode 100644 test_problems/VPsilane_test/silane.xml create mode 100644 test_problems/VPsilane_test/silane_equil.cpp diff --git a/test_problems/VPsilane_test/.cvsignore b/test_problems/VPsilane_test/.cvsignore new file mode 100644 index 000000000..cb7804e64 --- /dev/null +++ b/test_problems/VPsilane_test/.cvsignore @@ -0,0 +1,12 @@ +Makefile +diff_test.out +output.txt +silane_equil +csvCode.txt +*.d +.depends +outputa.txt +silane_equil.ilk +silane_equil.pdb +SunWS_cache +VPsilane_test diff --git a/test_problems/VPsilane_test/Makefile.in b/test_problems/VPsilane_test/Makefile.in new file mode 100644 index 000000000..7c76dd050 --- /dev/null +++ b/test_problems/VPsilane_test/Makefile.in @@ -0,0 +1,110 @@ +#!/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 = VPsilane_test + +# the object files to be linked together. List those generated from Fortran +# and from C/C++ separately +OBJS = silane_equil.o + +# 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 +ifeq (@build_with_f2c@, 0) +FORT_LIBS = @FLIBS@ +else +FORT_LIBS = +endif + +# the C++ compiler +CXX = @CXX@ + +# C++ compile flags +CXX_FLAGS = @CXXFLAGS@ + +# 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. +CANTERA_INCDIR=@ctroot@/build/include/cantera + +# 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_INCLUDES@ $(CXX_FLAGS) + +# How to compile the dependency file +.cpp.d: + @CXX_DEPENDS@ -I$(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)/libctbase.a + $(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \ + $(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) \ + $(LCXX_END_LIBS) + +# Add an additional target for stability: +$(OBJS): $(CANTERA_LIBDIR)/libctbase.a $(CANTERA_LIBDIR)/libthermo.a + + +# 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 \ + $(RM) -rf SunWS_cache ; \ + fi ) + +ifeq ($(wildcard .depends), .depends) +include .depends +endif + diff --git a/test_problems/VPsilane_test/output_blessed.txt b/test_problems/VPsilane_test/output_blessed.txt new file mode 100644 index 000000000..bf70a45b3 --- /dev/null +++ b/test_problems/VPsilane_test/output_blessed.txt @@ -0,0 +1,419 @@ + + +**** WARNING **** +For species SI2H6, discontinuity in s/R detected at Tmid = 1000 + Value computed using low-temperature polynomial: 49.5493. + Value computed using high-temperature polynomial: 49.7214. + + +**** WARNING **** +For species SI3H8, discontinuity in s/R detected at Tmid = 1000 + Value computed using low-temperature polynomial: 65.9731. + Value computed using high-temperature polynomial: 66.2781. + + +**** WARNING **** +For species SI2, discontinuity in s/R detected at Tmid = 1000 + Value computed using low-temperature polynomial: 32.8813. + Value computed using high-temperature polynomial: 32.9489. +setInitialMoles: Estimated Mole Fractions + Temperature = 1500 + Pressure = 100 + H2 0.99671 + H 0 + HE 9.8684e-33 + SIH4 0 + SI 0 + SIH 0 + SIH2 0 + SIH3 0 + H3SISIH 0 + SI2H6 0 + H2SISIH2 0 + SI3H8 0 + SI2 4.9705e-19 + SI3 0.0032895 + Element_Name ElementGoal ElementMF + Si 0.0049261 0.0049261 + H 0.99507 0.99507 + He 0 4.9261e-33 +isp = 0, H2 +isp = 13, SI3 +isp = 2, HE +Pressure = 100 +Temperature = 1500 + id Name MF mu/RT + 0 H2 0.99671 -25.526 + 1 H 1e-20 -51.327 + 2 HE 1e-08 -42.537 + 3 SIH4 1e-20 -80.97 + 4 SI 1e-20 -39.126 + 5 SIH 1e-20 -47.463 + 6 SIH2 1e-20 -60.165 + 7 SIH3 1e-20 -68.327 + 8 H3SISIH 1e-20 -71.278 + 9 SI2H6 1e-20 -90.763 + 10 H2SISIH2 1e-20 -74.518 + 11 SI3H8 1e-20 -101.54 + 12 SI2 4.9705e-19 -32.978 + 13 SI3 0.0032895 0.3587 + id CompSpecies ChemPot EstChemPot Diff + 0 H2 -25.526 -25.526 0 + 1 SI3 0.3587 0.3587 0 + 2 HE -42.537 -42.537 0 + id ElName Lambda_RT + 0 Si 0.11957 + 1 H -12.763 + 2 He -42.537 +estimateEP_Brinkley:: + +temp = 1500 +pres = 100 +Initial mole numbers and mu_SS: + Name MoleNum mu_SS actCoeff + H2 0.99671 -25.523 1 + H 1e-20 -5.2748 1 + HE 1e-08 -24.116 1 + SIH4 1e-20 -34.919 1 + SI 1e-20 6.9258 1 + SIH 1e-20 -1.4113 1 + SIH2 1e-20 -14.113 1 + SIH3 1e-20 -22.275 1 + H3SISIH 1e-20 -25.226 1 + SI2H6 1e-20 -44.712 1 + H2SISIH2 1e-20 -28.466 1 + SI3H8 1e-20 -55.486 1 + SI2 4.9705e-19 9.1674 1 + SI3 0.0032895 6.0757 1 +Initial n_t = 1.0018 +Comparison of Goal Element Abundance with Initial Guess: + eName eCurrent eGoal + Si 0.0098684 0.0049261 + H 1.9934 0.99507 + He 1e-08 0 +START ITERATION 0: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.99853 0.99489 + H: 0.00056058 0.00055854 + HE: 4.1252e-77 4.1102e-77 + SIH4: 1.111e-07 1.107e-07 + SI: 0.0011089 0.0011048 + SIH: 1.3263e-05 1.3215e-05 + SIH2: 1.2477e-05 1.2432e-05 + SIH3: 1.2525e-07 1.248e-07 + H3SISIH: 7.7288e-12 7.7007e-12 + SI2H6: 1.8395e-14 1.8329e-14 + H2SISIH2: 1.9734e-10 1.9663e-10 + SI3H8: 8.1273e-21 8.0977e-21 + SI2: 0.00013283 0.00013234 + SI3: 0.0032955 0.0032835 +Total Molar Sum: 1.0037 +(iter 0) element moles bal: Goal Calculated + Si: 0.0049261 0.011287 + H: 0.99507 1.9977 + He: 0 4.1252e-77 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.031325 3.9039e-05 0 0.011287] = -0.0063608 + [ 3.9039e-05 3.9947 0 1.9977] = -1.0026 + [ 0 0 1 4.1252e-77] = -1 + [ 0.011287 1.9977 4.1252e-77 0] = -0.0018282 +(it 0) Convergence = 2.68247 +Row Summed Matrix: + [ 0.73445 0.00091531 0 0.26463] = -0.14913 + [ 6.5148e-06 0.66663 0 0.33336] = -0.16731 + [ 0 0 1 4.1252e-77] = -1 + [ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73445 0.00091531 0 0.26463] = -0.14913 + [ 6.5148e-06 0.66663 0 0.33336] = -0.16731 + [ 0 0 1 4.1252e-77] = -1 + [ 0.0056183 0.99438 2.0534e-77 0] = -0.00091004 +(it 0) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.11957 0.096778 -0.022788 + H -12.763 -12.764 -0.00078643 + He -200 -201 -1 + n_t 1.0018 0.60745 0.60634 +START ITERATION 1: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.6045 0.99513 + H: 0.00033964 0.00055911 + HE: 9.2017e-78 1.5148e-77 + SIH4: 6.564e-08 1.0806e-07 + SI: 0.0006572 0.0010819 + SIH: 7.8547e-06 1.2931e-05 + SIH2: 7.3834e-06 1.2155e-05 + SIH3: 7.4059e-08 1.2192e-07 + H3SISIH: 4.4635e-12 7.3478e-12 + SI2H6: 1.0607e-14 1.7461e-14 + H2SISIH2: 1.1397e-10 1.8762e-10 + SI3H8: 4.5734e-21 7.5288e-21 + SI2: 7.695e-05 0.00012668 + SI3: 0.0018662 0.0030721 +Total Molar Sum: 0.60746 +(iter 1) element moles bal: Goal Calculated + Si: 0.0049261 0.0064249 + H: 0.99507 1.2094 + He: 0 9.2017e-78 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.017776 2.3107e-05 0 0.0064249] = -0.0014988 + [ 2.3107e-05 2.4184 0 1.2094] = -0.21429 + [ 0 0 1 9.2017e-78] = -1 + [ 0.0064249 1.2094 9.2017e-78 0] = -5.5737e-06 +(it 1) Convergence = 0.138952 +Row Summed Matrix: + [ 0.73381 0.00095391 0 0.26523] = -0.061874 + [ 6.3695e-06 0.66663 0 0.33336] = -0.05907 + [ 0 0 1 9.2017e-78] = -1 + [ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73381 0.00095391 0 0.26523] = -0.061874 + [ 6.3695e-06 0.66663 0 0.33336] = -0.05907 + [ 0 0 1 9.2017e-78] = -1 + [ 0.0052846 0.99472 7.5685e-78 0] = -4.5844e-06 +(it 1) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.096778 0.076579 -0.020199 + H -12.764 -12.764 0.0001027 + He -201 -202 -1 + n_t 0.60745 0.50871 0.83745 +START ITERATION 2: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.50634 0.99534 + H: 0.00028446 0.00055917 + HE: 2.8349e-78 5.5726e-78 + SIH4: 5.3893e-08 1.0594e-07 + SI: 0.00053937 0.0010603 + SIH: 6.447e-06 1.2673e-05 + SIH2: 6.0608e-06 1.1914e-05 + SIH3: 6.0799e-08 1.1952e-07 + H3SISIH: 3.5914e-12 7.0598e-12 + SI2H6: 8.5363e-15 1.678e-14 + H2SISIH2: 9.1701e-11 1.8026e-10 + SI3H8: 3.6078e-21 7.092e-21 + SI2: 6.189e-05 0.00012166 + SI3: 0.0014709 0.0028915 +Total Molar Sum: 0.50871 +(iter 2) element moles bal: Goal Calculated + Si: 0.0049261 0.0050885 + H: 0.99507 1.013 + He: 0 2.8349e-78 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.014038 1.8967e-05 0 0.0050885] = -0.0001624 + [ 1.8967e-05 2.0257 0 1.013] = -0.017912 + [ 0 0 1 2.8349e-78] = -1 + [ 0.0050885 1.013 2.8349e-78 0] = -2.9889e-06 +(it 2) Convergence = 0.0014108 +Row Summed Matrix: + [ 0.73322 0.00099071 0 0.26578] = -0.0084823 + [ 6.242e-06 0.66663 0 0.33336] = -0.0058947 + [ 0 0 1 2.8349e-78] = -1 + [ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73322 0.00099071 0 0.26578] = -0.0084823 + [ 6.242e-06 0.66663 0 0.33336] = -0.0058947 + [ 0 0 1 2.8349e-78] = -1 + [ 0.0049982 0.995 2.7845e-78 0] = -2.9359e-06 +(it 2) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.076579 0.071437 -0.0051423 + H -12.764 -12.764 2.288e-05 + He -202 -203 -1 + n_t 0.50871 0.49977 0.98243 +START ITERATION 3: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.49747 0.99539 + H: 0.00027946 0.00055919 + HE: 1.0246e-78 2.0501e-78 + SIH4: 5.2679e-08 1.0541e-07 + SI: 0.00052717 0.0010548 + SIH: 6.3014e-06 1.2609e-05 + SIH2: 5.924e-06 1.1854e-05 + SIH3: 5.9429e-08 1.1891e-07 + H3SISIH: 3.4925e-12 6.9883e-12 + SI2H6: 8.3016e-15 1.6611e-14 + H2SISIH2: 8.9176e-11 1.7843e-10 + SI3H8: 3.4908e-21 6.9847e-21 + SI2: 6.018e-05 0.00012042 + SI3: 0.0014229 0.0028472 +Total Molar Sum: 0.49977 +(iter 3) element moles bal: Goal Calculated + Si: 0.0049261 0.0049287 + H: 0.99507 0.99523 + He: 0 1.0246e-78 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.013587 1.8539e-05 0 0.0049287] = -2.5901e-06 + [ 1.8539e-05 1.9902 0 0.99523] = -0.00015744 + [ 0 0 1 1.0246e-78] = -1 + [ 0.0049287 0.99523 1.0246e-78 0] = -1.8195e-07 +(it 3) Convergence = 3.01497e-07 +Row Summed Matrix: + [ 0.73307 0.0010003 0 0.26593] = -0.00013975 + [ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05 + [ 0 0 1 1.0246e-78] = -1 + [ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07 +Lump summing row 2, due to rank deficiency analysis +Row Summed, MODIFIED Matrix: + [ 0.73307 0.0010003 0 0.26593] = -0.00013975 + [ 6.2099e-06 0.66663 0 0.33336] = -5.2735e-05 + [ 0 0 1 1.0246e-78] = -1 + [ 0.0049279 0.99507 1.0244e-78 0] = -1.8192e-07 +(it 3) OLD_SOLUTION NEW SOLUTION (undamped updated) + Si 0.071437 0.071304 -0.00013291 + H -12.764 -12.764 4.7538e-07 + He -203 -204 -1 + n_t 0.49977 0.49969 0.99984 +START ITERATION 4: + Species: Calculated_Moles Calculated_Mole_Fraction + H2: 0.49739 0.99539 + H: 0.00027942 0.00055919 + HE: 3.7685e-79 7.5418e-79 + SIH4: 5.2664e-08 1.0539e-07 + SI: 0.00052702 0.0010547 + SIH: 6.2996e-06 1.2607e-05 + SIH2: 5.9223e-06 1.1852e-05 + SIH3: 5.9411e-08 1.189e-07 + H3SISIH: 3.491e-12 6.9864e-12 + SI2H6: 8.2981e-15 1.6606e-14 + H2SISIH2: 8.9138e-11 1.7839e-10 + SI3H8: 3.4888e-21 6.982e-21 + SI2: 6.0155e-05 0.00012038 + SI3: 0.0014222 0.0028461 +Total Molar Sum: 0.49969 +(iter 4) element moles bal: Goal Calculated + Si: 0.0049261 0.0049261 + H: 0.99507 0.99507 + He: 0 3.7685e-79 + Lump Sum Elements Calculation: + Si 0 : 3 13 + H 0 : 0 7 + He 1 : -1 -1 + NOTE: Diagonalizing the analytical Jac row 2 +Matrix: + [ 0.013579 1.8534e-05 0 0.0049261] = -6.9801e-10 + [ 1.8534e-05 1.9899 0 0.99507] = -1.2452e-08 + [ 0 0 1 3.7685e-79] = -1 + [ 0.0049261 0.99507 3.7685e-79 0] = -1.2019e-10 +(it 4) Convergence = 2.02486e-14 + ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261091E-03 -7.26002E-10 + 9.9507389E-01 9.9507389E-01 3.65690E-10 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 3.10829E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9260965E-03 1.17966E-08 + 9.9507389E-01 9.9507390E-01 -5.94199E-09 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000025E+02 2.54202E-06 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261090E-03 -6.30127E-10 + 9.9507389E-01 9.9507389E-01 3.17397E-10 + 0.0000000E+00 0.0000000E+00 1.00000E-04 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 2.40535E-10 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9262944E-03 -1.85097E-07 + 9.9507389E-01 9.9507371E-01 9.32343E-08 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000011E+03 7.31322E-07 + YY(1): 1.0000000E+02 1.0000023E+02 2.27943E-06 +Jacobian matrix 1: + [ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-6.3013e-10) + [ 0.0098584 1.9914 0 3.1165 ]x_YY = - (2.4054e-10) + [ 0 0 1 0 ]x_He = - ( 0) + [ 0 0 0 1 ]x_XX = - ( 0) +Solution Unknowns: damp = 1 + X_new X_old Step + 0.071304 0.071304 -4.6783e-08 + -12.764 -12.764 1.1081e-10 + -1000 -1000 0 + 7.3132 7.3132 0 +Residual: ElFracGoal ElFracCurrent Resid + 4.9261084E-03 4.9261084E-03 4.44089E-16 + 9.9507389E-01 9.9507389E-01 -1.11022E-16 + 0.0000000E+00 0.0000000E+00 0.00000E+00 + Goal Xvalue Resid + XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 + YY(1): 1.0000000E+02 1.0000000E+02 1.42139E-16 + + silane: + + temperature 1500 K + pressure 100 Pa + density 1.8314e-05 kg/m^3 + mean mol. weight 2.28407 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy 1.70171e+07 3.887e+07 J + internal energy 1.15568e+07 2.64e+07 J + entropy 103868 2.372e+05 J/K + Gibbs function -1.38785e+08 -3.17e+08 J + heat capacity c_p 14161.9 3.235e+04 J/K + heat capacity c_v 10521.7 2.403e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0.995395 0.878516 -25.5277 + H 0.000559189 0.000246765 -12.7639 + HE 0 0 + SIH4 1.05394e-07 1.48198e-06 -50.9842 + SI 0.00105469 0.0129687 0.0713036 + SIH 1.2607e-05 0.000160581 -12.6926 + SIH2 1.1852e-05 0.000156195 -25.4564 + SIH3 1.18896e-07 1.61938e-06 -38.2203 + H3SISIH 6.98642e-12 1.84145e-10 -50.9129 + SI2H6 1.66065e-14 4.52364e-13 -76.4406 + H2SISIH2 1.78387e-10 4.70187e-09 -50.9129 + SI3H8 6.98199e-21 2.82205e-19 -101.897 + SI2 0.000120384 0.00296054 0.142607 + SI3 0.00284607 0.104988 0.213911 + diff --git a/test_problems/VPsilane_test/runtest b/test_problems/VPsilane_test/runtest new file mode 100755 index 000000000..3aa4eab5c --- /dev/null +++ b/test_problems/VPsilane_test/runtest @@ -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} +./VPsilane_test > output.txt +retnStat=$? +if [ $retnStat != "0" ] +then + temp_success="0" + echo "VPsilane_test returned with bad status, $retnStat, check output" +fi + +../../bin/exp3to2.sh output.txt > outputa.txt +diff -w outputa.txt output_blessed.txt > diff_test.out +retnStat=$? +if [ $retnStat = "0" ] +then + echo "successful diff comparison on VPsilane_test test" +else + echo "unsuccessful diff comparison on VPsilane_test test" + echo "FAILED" > csvCode.txt + temp_success="0" +fi + diff --git a/test_problems/VPsilane_test/silane.xml b/test_problems/VPsilane_test/silane.xml new file mode 100644 index 000000000..5080f93a1 --- /dev/null +++ b/test_problems/VPsilane_test/silane.xml @@ -0,0 +1,496 @@ + + + + + Si H He + + H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 + H2SISIH2 SI3H8 SI2 SI3 + + + + + + + + + + + + H:2 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, + 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 + + + + + + + H:1 + + + + 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, + -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 + + + + 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, + 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 + + + + + + + He:1 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.153488000E-01 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.153489000E-01 + + + + + + + H:4 Si:1 + + + + 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09, + 1.371208900E-12, 3.113410500E+03, 1.232185500E+01 + + + + 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09, + -4.524157100E-13, 3.198212700E+03, 1.524225700E+01 + + + + + + + Si:1 + + + + 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09, + 9.121363100E-13, 5.333903200E+04, 2.727320400E+00 + + + + 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11, + 5.796332900E-15, 5.343705400E+04, 5.220405700E+00 + + + + + + + H:1 Si:1 + + + + 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09, + 1.472131000E-12, 4.507593000E+04, 9.350778000E-01 + + + + 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10, + 7.051799000E-14, 4.516898000E+04, 4.193487000E+00 + + + + + + + H:2 Si:1 + + + + 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10, + -9.898824000E-13, 3.147397000E+04, 4.436585000E+00 + + + + 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10, + 4.741018000E-14, 3.110484000E+04, 2.930745000E-01 + + + + + + + H:3 Si:1 + + + + 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09, + 3.052670000E-13, 2.270173000E+04, 7.347948000E+00 + + + + 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10, + 8.468490000E-14, 2.190233000E+04, -4.291368000E+00 + + + + + + + H:4 Si:2 + + + + 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09, + -1.116293000E-12, 3.590825000E+04, 8.825191000E+00 + + + + 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11, + 1.855053000E-14, 3.297169000E+04, -3.264598000E+01 + + + + + + + H:6 Si:2 + + + + 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08, + -8.901085400E-12, 7.932787500E+03, 1.862740300E+01 + + + + 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09, + -7.137868200E-13, 7.532184200E+03, 6.132175400E+00 + + + + + + + H:4 Si:2 + + + + 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09, + 2.864345000E-12, 2.956915000E+04, 7.605133000E-01 + + + + 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10, + 1.188727000E-13, 2.832748000E+04, -2.004478000E+01 + + + + + + + H:8 Si:3 + + + + 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08, + -1.661172900E-11, 1.207126300E+04, 2.153250700E+01 + + + + 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09, + -9.676938400E-13, 1.129720500E+04, -2.747565400E+00 + + + + + + + Si:2 + + + + 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09, + -2.787368900E-12, 6.987073800E+04, 9.278950300E+00 + + + + 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10, + -2.516111100E-14, 6.969470700E+04, 3.862736600E+00 + + + + + + + Si:3 + + + + 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08, + -2.783287500E-12, 7.476632400E+04, 3.442167100E+00 + + + + 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12, + -2.567083700E-15, 7.414669900E+04, -1.036527400E+01 + + + + + + + + + SIH4 + H [=] SIH3 + H2 + + + 7.800000E+14 + 0 + 2260.000000 + + + SIH4:1 H:1 + H2:1 SIH3:1 + + + + + SIH4 + M [=] SIH3 + H + M + + + 3.910000E+15 + 0 + 89356.000000 + + + SIH4:1 + H:1 SIH3:1 + + + + + SIH3 + H [=] SIH2 + H2 + + + 7.800000E+14 + 0 + 2260.000000 + + + H:1 SIH3:1 + H2:1 SIH2:1 + + + + + SI + SI + M [=] SI2 + M + + + 2.470000E+16 + 0 + 1178.000000 + + + SI:2 + SI2:1 + + + + + SIH4 + SIH2 [=] H3SISIH + H2 + + + 1.300000E+13 + 0 + 0.000000 + + + SIH4:1 SIH2:1 + H2:1 H3SISIH:1 + + + + + SIH + H2 [=] SIH2 + H + + + 4.800000E+14 + 0 + 23.640000 + + + H2:1 SIH:1 + H:1 SIH2:1 + + + + + SIH + SIH4 [=] H3SISIH + H + + + 1.600000E+14 + 0 + 0.000000 + + + SIH4:1 SIH:1 + H:1 H3SISIH:1 + + + + + SI + H2 [=] SIH + H + + + 1.500000E+15 + 0 + 31.800000 + + + H2:1 SI:1 + H:1 SIH:1 + + + + + SIH4 (+ M) [=] SIH2 + H2 (+ M) + + + 3.119000E+09 + 1.669 + 54710.000000 + + + 5.214000E+29 + -3.5449999999999999 + 57550.000000 + + SI2H6:4 SIH4:4 + -0.4984 888.3 209.4 2760 + + SIH4:1 + H2:1 SIH2:1 + + + + + H3SISIH (+ M) [=] H2SISIH2 (+ M) + + + 2.540000E+13 + -0.22389999999999999 + 5381.000000 + + + 1.099000E+33 + -5.7649999999999997 + 9152.000000 + + SI2H6:4 SIH4:4 + -0.4202 214.5 103 136.3 + + H3SISIH:1 + H2SISIH2:1 + + + + + SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) + + + 3.730000E+12 + 0.99199999999999999 + 50850.000000 + + + 4.360000E+76 + -17.260000000000002 + 59303.000000 + + SI2H6:4 SIH4:4 + 0.4157 365.3 3102 9.724 + + SI3H8:1 + SIH4:1 H3SISIH:1 + + + + + SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) + + + 6.970000E+12 + 0.96909999999999996 + 52677.000000 + + + 1.730000E+69 + -15.07 + 60491.000000 + + SI2H6:4 SIH4:4 + -3.47e-05 442 2412 128.3 + + SI3H8:1 + SI2H6:1 SIH2:1 + + + + + SI2H6 (+ M) [=] H2 + H3SISIH (+ M) + + + 9.086000E+09 + 1.8340000000000001 + 54197.000000 + + + 1.945000E+44 + -7.7720000000000002 + 59023.000000 + + SI2H6:4 SIH4:4 + -0.1224 793.3 2400 11.39 + + SI2H6:1 + H2:1 H3SISIH:1 + + + + + SI2H6 (+ M) [=] SIH4 + SIH2 (+ M) + + + 1.810000E+10 + 1.7470000000000001 + 50203.000000 + + + 5.090000E+53 + -10.369999999999999 + 56034.000000 + + SI2H6:4 SIH4:4 + 4.375e-05 438.5 2726 438.2 + + SI2H6:1 + SIH4:1 SIH2:1 + + + diff --git a/test_problems/VPsilane_test/silane_equil.cpp b/test_problems/VPsilane_test/silane_equil.cpp new file mode 100644 index 000000000..7f143f850 --- /dev/null +++ b/test_problems/VPsilane_test/silane_equil.cpp @@ -0,0 +1,39 @@ + +/* + * $Author$ + * $Date$ + * $Revision$ + * + * Copyright 2002 California Institute of Technology + * + */ + +#include "Cantera.h" +#include "IdealGasMix.h" +#include "equilibrium.h" +#include "kernel/IdealSolnGasVPSS.h" +#include "kernel/ThermoFactory.h" + +using namespace std; +using namespace Cantera; + +int main(int argc, char **argv) { + try { + Cantera::IdealSolnGasVPSS gg("silane.xml", "silane"); + ThermoPhase *g = ≫ + //ThermoPhase *g = newPhase("silane.xml", "silane"); + g->setState_TPX(1500.0, 100.0, "SIH4:0.01, H2:0.99"); + //g.setState_TPX(1500.0, 1.0132E5, "SIH4:0.01, H2:0.99"); + Cantera::ChemEquil_print_lvl = 40; + equilibrate(*g, "TP"); + std::string r = Cantera::report(*g, true); + cout << r; + cout << endl; + return 0; + } + catch (CanteraError) { + showErrors(cerr); + cerr << "program terminating." << endl; + return -1; + } +}