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Added the tut4 test problem.

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This commit is contained in:
Harry Moffat 2008-01-04 21:58:02 +00:00
parent 5530da983e
commit 21e2abb705
6 changed files with 693 additions and 0 deletions
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4
test_problems/python/Makefile.in
View file

@ -5,6 +5,8 @@ test:
./runtest @PYTHON_CMD@
@cd tut1; ./runtest @PYTHON_CMD@
@cd tut2; ./runtest @PYTHON_CMD@
@cd tut3; ./runtest @PYTHON_CMD@
@cd tut4; ./runtest @PYTHON_CMD@
@cd flame1; ./runtest @PYTHON_CMD@
# clean target -> clean up
@ -12,6 +14,8 @@ clean:
../../bin/rm_cvsignore
cd tut1; ./cleanup
cd tut2; ./cleanup
cd tut3; ./cleanup
cd tut4; ./cleanup
cd flame1; ./cleanup
depends:

5
test_problems/python/tut4/.cvsignore Normal file
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@ -0,0 +1,5 @@
csvCode.txt
ct2ctml.log
diff_test.out
gri30.xml
output.txt

2
test_problems/python/tut4/cleanup Executable file
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@ -0,0 +1,2 @@
#!/bin/sh
/bin/rm -f csvCode.txt ct2ctml.log diff_test.out output.txt gri30.xml

528
test_problems/python/tut4/output_blessed.txt Normal file
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@ -0,0 +1,528 @@
Tutorial 4: Chemical Equilibrium
gri30:
temperature 2553.99 K
pressure 871585 Pa
density 1.12476 kg/m^3
mean mol. weight 27.4035 amu
1 kg 1 kmol
----------- ------------
enthalpy 442380 1.212e+07 J
internal energy -332524 -9.112e+06 J
entropy 9442.41 2.588e+05 J/K
Gibbs function -2.36735e+07 -6.487e+08 J
heat capacity c_p 1525.44 4.18e+04 J/K
heat capacity c_v 1222.03 3.349e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.00402506 0.000296094 -23.6485
H 0.000686819 2.52622e-05 -11.8243
O 0.000717033 0.000418636 -15.946
O2 0.0125283 0.0146292 -31.8921
OH 0.00645067 0.00400346 -27.7703
H2O 0.172006 0.113078 -39.5946
HO2 4.45917e-06 5.37094e-06 -43.7164
H2O2 4.48786e-07 5.57057e-07 -55.5406
C 1.99153e-15 8.72891e-16 -20.1289
CH 3.95063e-16 1.87688e-16 -31.9532
CH2 8.18284e-16 4.1885e-16 -43.7774
CH2(S) 6.40708e-17 3.27956e-17 -43.7774
CH3 2.91227e-15 1.5978e-15 -55.6017
CH4 9.67268e-16 5.66265e-16 -67.426
CO 0.0116016 0.0118585 -36.075
CO2 0.0781996 0.125588 -52.021
HCO 9.11292e-09 9.64993e-09 -47.8992
CH2O 1.63044e-10 1.78649e-10 -59.7235
CH2OH 3.04813e-15 3.45198e-15 -71.5477
CH3O 6.06821e-17 6.8722e-17 -71.5477
CH3OH 2.12474e-16 2.4844e-16 -83.372
C2H 1.8502e-21 1.68995e-21 -52.0821
C2H2 1.3533e-19 1.28586e-19 -63.9064
C2H3 4.93909e-24 4.87462e-24 -75.7306
C2H4 2.85012e-24 2.91775e-24 -87.5549
C2H5 1.49568e-28 1.58618e-28 -99.3791
C2H6 8.26066e-30 9.06435e-30 -111.203
HCCO 8.47241e-18 1.26851e-17 -68.0282
CH2CO 7.31707e-18 1.12245e-17 -79.8524
HCCOH 1.81733e-20 2.7878e-20 -79.8524
N 1.37429e-07 7.02442e-08 -12.9886
NH 2.98445e-08 1.63521e-08 -24.8129
NH2 1.13822e-08 6.65507e-09 -36.6371
NH3 1.8813e-08 1.16918e-08 -48.4614
NNH 1.31918e-08 1.39706e-08 -37.8015
NO 0.0058614 0.00641808 -28.9347
NO2 3.54907e-06 5.95825e-06 -44.8807
N2O 9.11472e-07 1.46392e-06 -41.9233
HNO 3.64973e-07 4.1306e-07 -40.7589
CN 2.47152e-12 2.34654e-12 -33.1176
HCN 2.62815e-10 2.59191e-10 -44.9418
H2CN 5.07125e-16 5.18786e-16 -56.7661
HCNN 5.50768e-19 8.24689e-19 -57.9305
HCNO 9.17241e-15 1.44012e-14 -60.8879
HOCN 2.67831e-11 4.2051e-11 -60.8879
HNCO 4.55228e-09 7.14734e-09 -60.8879
NCO 3.40139e-10 5.21526e-10 -49.0636
N2 0.707914 0.723671 -25.9773
AR 0 0
C3H7 3.06134e-42 4.81357e-42 -143.157
C3H8 1.58019e-43 2.54277e-43 -154.981
CH2CHO 1.51542e-22 2.38041e-22 -91.6767
CH3CHO 2.467e-23 3.96589e-23 -103.501
gri30:
temperature 302.065 K
pressure 102023 Pa
density 1.12476 kg/m^3
mean mol. weight 27.6886 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.87007e+06 -7.947e+07 J
internal energy -2.96078e+06 -8.198e+07 J
entropy 7232.24 2.003e+05 J/K
Gibbs function -5.05468e+06 -1.4e+08 J
heat capacity c_p 1107.01 3.065e+04 J/K
heat capacity c_v 806.725 2.234e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 5.90483e-40 4.29903e-41 -106.038
H 1.84877e-55 6.73003e-57 -53.0191
O 9.0363e-42 5.22148e-42 -14.6591
O2 0.0095511 0.0110379 -29.3182
OH 2.50192e-27 1.53677e-27 -67.6782
H2O 0.181471 0.118072 -120.697
HO2 1.08385e-26 1.29203e-26 -82.3374
H2O2 9.10306e-24 1.11829e-23 -135.356
C 6.41426e-184 2.78243e-184 -155.469
CH 5.25322e-185 2.47002e-185 -208.488
CH2 5.47296e-172 2.77257e-172 -261.508
CH2(S) 9.38167e-179 4.7527e-179 -261.508
CH3 1.35417e-152 7.35309e-153 -314.527
CH4 1.02022e-137 5.91116e-138 -367.546
CO 3.53618e-45 3.57728e-45 -170.128
CO2 0.0907354 0.14422 -184.788
HCO 3.47186e-93 3.63859e-93 -223.148
CH2O 1.8281e-90 1.98244e-90 -276.167
CH2OH 2.01279e-128 2.256e-128 -329.186
CH3O 1.4089e-134 1.57913e-134 -329.186
CH3OH 1.90738e-119 2.20728e-119 -382.205
C2H 1.46931e-245 1.32823e-245 -363.958
C2H2 8.7204e-211 8.20052e-211 -416.977
C2H3 1.84636e-244 1.8035e-244 -469.996
C2H4 1.707e-225 1.72951e-225 -523.015
C2H5 1.65232e-258 1.73426e-258 -576.034
C2H6 1.88561e-247 2.04776e-247 -629.053
HCCO 5.94429e-183 8.80832e-183 -378.617
CH2CO 2.64899e-167 4.02174e-167 -431.636
HCCOH 2.00585e-189 3.04531e-189 -431.636
N 1.57223e-79 7.95338e-80 -11.6787
NH 4.43286e-81 2.4038e-81 -64.6979
NH2 7.06614e-75 4.08898e-75 -117.717
NH3 7.13572e-57 4.389e-57 -170.736
NNH 2.55443e-65 2.67739e-65 -76.3766
NO 6.09712e-17 6.60745e-17 -26.3378
NO2 6.67842e-12 1.10964e-11 -40.9969
N2O 7.38477e-20 1.17386e-19 -38.0165
HNO 4.98645e-42 5.58533e-42 -79.357
CN 1.35859e-138 1.27661e-138 -167.148
HCN 1.99985e-108 1.95197e-108 -220.167
H2CN 1.98671e-150 2.01146e-150 -273.186
HCNN 2.89515e-168 4.2904e-168 -231.846
HCNO 1.30238e-119 2.02376e-119 -234.826
HOCN 5.01923e-88 7.79933e-88 -234.826
HNCO 1.0136e-69 1.57503e-69 -234.826
NCO 2.43922e-90 3.70149e-90 -181.807
N2 0.718243 0.72667 -23.3574
AR 0 0
C3H7 0 0
C3H8 0 0
CH2CHO 1.45246e-201 2.25803e-201 -484.655
CH3CHO 1.03051e-191 1.63957e-191 -537.674
gri30:
temperature 301.504 K
pressure 101325 Pa
density 1.11915 kg/m^3
mean mol. weight 27.6886 amu
1 kg 1 kmol
----------- ------------
enthalpy -2.8707e+06 -7.949e+07 J
internal energy -2.96123e+06 -8.199e+07 J
entropy 7232.24 2.003e+05 J/K
Gibbs function -5.05124e+06 -1.399e+08 J
heat capacity c_p 1106.87 3.065e+04 J/K
heat capacity c_v 806.589 2.233e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 4.95198e-40 3.60531e-41 -106.221
H 1.44518e-55 5.26084e-57 -53.1105
O 7.53699e-42 4.35513e-42 -14.6625
O2 0.0095511 0.0110379 -29.325
OH 2.22527e-27 1.36684e-27 -67.773
H2O 0.181471 0.118072 -120.884
HO2 9.80017e-27 1.16825e-26 -82.4355
H2O2 8.38635e-24 1.03024e-23 -135.546
C 2.83435e-184 1.22951e-184 -155.761
CH 2.31463e-185 1.08832e-185 -208.872
CH2 2.56229e-172 1.29804e-172 -261.982
CH2(S) 4.27158e-179 2.16396e-179 -261.982
CH3 6.94155e-153 3.76924e-153 -315.093
CH4 5.6254e-138 3.25935e-138 -368.203
CO 2.87641e-45 2.90985e-45 -170.424
CO2 0.0907354 0.14422 -185.086
HCO 2.30169e-93 2.41223e-93 -223.534
CH2O 1.23682e-90 1.34124e-90 -276.645
CH2OH 1.15914e-128 1.2992e-128 -329.755
CH3O 7.92983e-135 8.88799e-135 -329.755
CH3OH 1.1511e-119 1.3321e-119 -382.866
C2H 4.94791e-246 4.47281e-246 -364.633
C2H2 3.44386e-211 3.23855e-211 -417.743
C2H3 6.31093e-245 6.16442e-245 -470.854
C2H4 6.39694e-226 6.4813e-226 -523.964
C2H5 5.38052e-259 5.64735e-259 -577.075
C2H6 6.51226e-248 7.07227e-248 -630.186
HCCO 2.66183e-183 3.94433e-183 -379.295
CH2CO 1.27936e-167 1.94234e-167 -432.406
HCCOH 8.82312e-190 1.33954e-189 -432.406
N 1.11102e-79 5.62026e-80 -11.6821
NH 3.11519e-81 1.68927e-81 -64.7926
NH2 5.12159e-75 2.96372e-75 -117.903
NH3 5.63155e-57 3.46383e-57 -171.014
NNH 1.93738e-65 2.03064e-65 -76.4748
NO 5.69799e-17 6.17492e-17 -26.3446
NO2 6.48898e-12 1.07817e-11 -41.0071
N2O 6.92732e-20 1.10114e-19 -38.0267
HNO 4.20597e-42 4.71112e-42 -79.4551
CN 7.35311e-139 6.90939e-139 -167.443
HCN 1.24128e-108 1.21156e-108 -220.554
H2CN 1.03223e-150 1.04509e-150 -273.664
HCNN 1.40062e-168 2.07561e-168 -232.236
HCNO 7.81927e-120 1.21503e-119 -235.216
HOCN 3.45118e-88 5.36277e-88 -235.216
HNCO 7.54112e-70 1.17181e-69 -235.216
NCO 1.65202e-90 2.50692e-90 -182.106
N2 0.718243 0.72667 -23.3642
AR 0 0
C3H7 0 0
C3H8 0 0
CH2CHO 6.06557e-202 9.42964e-202 -485.516
CH3CHO 4.52646e-192 7.2017e-192 -538.627
0 2.4e-06 2.4e-06
1 4.58e-06 4.58e-06
2 0.141 0.141
3 0.00013 0.00013
4 8.95e-06 8.95e-06
5 1.97e-16 1.97e-16
6 6.97e-16 6.97e-16
7 7.66e-18 7.66e-18
8 7.66e-18 7.66e-18
9 2.49e-15 2.49e-15
10 3.01e-16 3.01e-16
11 0.0001 0.0001
12 6.15e-08 6.15e-08
13 6.15e-08 6.15e-08
14 4.82e-10 4.82e-10
15 5.69e-16 5.69e-16
16 8.84e-18 8.84e-18
17 1.75e-16 1.75e-16
18 3.78e-17 3.78e-17
19 5.93e-23 5.93e-23
20 1.2e-20 1.2e-20
21 3.31e-22 3.31e-22
22 6.15e-21 6.15e-21
23 4.38e-26 4.38e-26
24 2.09e-26 2.09e-26
25 2.22e-31 2.22e-31
26 3.88e-32 3.88e-32
27 3.75e-18 3.75e-18
28 6.89e-20 6.89e-20
29 5.56e-20 5.56e-20
30 6.44e-05 6.44e-05
31 1.16e-11 1.16e-11
32 0.000218 0.000218
33 6.59e-06 6.59e-06
34 0.00239 0.00239
35 0.000555 0.000555
37 0.226 0.226
38 2.98e-06 2.98e-06
39 1.45e-08 1.45e-08
40 6.29e-06 6.29e-06
41 8.72e-08 8.72e-08
42 0.000792 0.000792
43 1.93e-05 1.93e-05
44 0.000199 0.000199
45 0.000413 0.000413
46 7.46e-06 7.46e-06
47 1.86e-06 1.86e-06
48 4.98e-16 4.98e-16
49 2.99e-18 2.99e-18
50 1.34e-17 1.34e-17
51 6.52e-17 6.52e-17
52 2.56e-16 2.56e-16
53 9.26e-11 9.26e-11
54 1.32e-07 1.32e-07
55 3.92e-13 3.92e-13
56 1.26e-14 1.26e-14
57 1.65e-09 1.65e-09
58 1.99e-18 1.99e-18
59 9.94e-16 9.94e-16
60 1.3e-15 1.3e-15
61 7.09e-16 7.09e-16
62 2.09e-20 2.09e-20
63 5.73e-18 5.73e-18
64 1.54e-17 1.54e-17
65 5.56e-17 5.56e-17
66 2.7e-17 2.7e-17
67 2.05e-16 2.05e-16
68 5.07e-17 5.07e-17
69 7.99e-25 7.99e-25
70 5.93e-24 5.93e-24
71 7.98e-28 7.98e-28
72 3.82e-26 3.82e-26
73 3.23e-29 3.23e-29
74 2.67e-26 2.67e-26
75 6.47e-33 6.47e-33
76 1.74e-32 1.74e-32
77 2.44e-32 2.44e-32
78 3.27e-18 3.27e-18
79 3.01e-19 3.01e-19
80 1.95e-19 1.95e-19
81 3.29e-22 3.29e-22
82 9.89e-11 9.89e-11
83 1.85 1.85
84 0.00642 0.00642
85 1.68 1.68
86 0.00123 0.00123
87 1.02e-05 1.02e-05
88 0.0111 0.0111
89 1.65e-14 1.65e-14
90 1.2e-15 1.2e-15
91 2.02e-15 2.02e-15
92 2.74e-15 2.74e-15
93 1.77e-16 1.77e-16
94 1.33e-16 1.33e-16
95 2.03e-15 2.03e-15
96 8.84e-15 8.84e-15
97 2.6e-15 2.6e-15
98 0.256 0.256
99 1.19e-06 1.19e-06
100 1.07e-08 1.07e-08
101 3.29e-15 3.29e-15
102 5.12e-17 5.12e-17
103 3.97e-16 3.97e-16
104 1.01e-15 1.01e-15
105 2.75e-22 2.75e-22
106 9.78e-22 9.78e-22
107 3.61e-21 3.61e-21
108 2.14e-20 2.14e-20
109 5.83e-23 5.83e-23
110 8.45e-26 8.45e-26
111 1.53e-25 1.53e-25
112 2.5e-31 2.5e-31
113 2.38e-18 2.38e-18
114 3.84e-09 3.84e-09
115 5.4e-07 5.4e-07
116 5.44e-19 5.44e-19
117 1.53e-19 1.53e-19
118 5.8e-18 5.8e-18
119 7.69e-05 7.69e-05
120 1.48e-13 1.48e-13
121 5.93e-14 5.93e-14
122 5.97e-30 5.97e-30
123 3.37e-29 3.37e-29
124 9.47e-15 9.47e-15
125 1.29e-15 1.29e-15
126 1.6e-14 1.6e-14
127 5.77e-31 5.77e-31
128 2.44e-30 2.44e-30
129 2.07e-30 2.07e-30
130 2.48e-18 2.48e-18
131 5.75e-15 5.75e-15
132 4.92e-24 4.92e-24
133 3.1e-33 3.1e-33
135 2.8e-17 2.8e-17
136 3.74e-30 3.74e-30
137 8.22e-30 8.22e-30
138 1.53e-31 1.53e-31
139 3.87e-18 3.87e-18
140 4.7e-33 4.7e-33
141 1.84e-14 1.84e-14
143 5.85e-16 5.85e-16
144 2.51e-16 2.51e-16
145 2.53e-16 2.53e-16
146 8.92e-17 8.92e-17
147 1.05e-14 1.05e-14
148 1.65e-31 1.65e-31
149 9.31e-32 9.31e-32
150 8.23e-17 8.23e-17
151 1.18e-15 1.18e-15
152 2.36e-15 2.36e-15
153 6.87e-48 6.87e-48
154 6.48e-17 6.48e-17
155 4.35e-17 4.35e-17
156 1.52e-20 1.52e-20
157 4.24e-31 4.24e-31
158 1.5e-30 1.5e-30
159 1.28e-21 1.28e-21
160 1.38e-24 1.38e-24
161 3.02e-32 3.02e-32
162 1.01e-32 1.01e-32
163 4.21e-42 4.21e-42
164 5.25e-48 5.25e-48
165 1.93e-05 1.93e-05
166 1.24e-05 1.24e-05
167 1.03e-06 1.03e-06
168 3.4e-14 3.4e-14
169 8.46e-16 8.46e-16
170 5.77e-22 5.77e-22
171 3.06e-22 3.06e-22
172 4.92e-26 4.92e-26
173 2.85e-26 2.85e-26
174 1.4e-31 1.4e-31
175 4.03e-18 4.03e-18
176 6.74e-36 6.74e-36
177 1.89e-05 1.89e-05
178 1.35e-05 1.35e-05
179 2.65e-05 2.65e-05
180 1.32e-07 1.32e-07
181 1.6e-07 1.6e-07
182 4.99e-06 4.99e-06
183 2.07e-07 2.07e-07
184 1.13e-05 1.13e-05
185 0.000156 0.000156
186 0.000483 0.000483
187 2.55e-05 2.55e-05
188 0.000658 0.000658
189 3.93e-07 3.93e-07
190 2.55e-07 2.55e-07
191 2.28e-06 2.28e-06
192 2.32e-06 2.32e-06
193 1.99e-07 1.99e-07
194 5.15e-08 5.15e-08
195 5.27e-12 5.27e-12
196 5.57e-06 5.57e-06
197 3.69e-07 3.69e-07
198 1.15e-06 1.15e-06
199 9.77e-09 9.77e-09
200 1.27e-07 1.27e-07
201 4.92e-08 4.92e-08
202 3.86e-07 3.86e-07
203 0.000797 0.000797
204 0.000471 0.000471
205 7.12e-07 7.12e-07
206 8.71e-08 8.71e-08
207 2.44e-07 2.44e-07
208 1.52e-07 1.52e-07
209 8.07e-07 8.07e-07
210 2.05e-21 2.05e-21
211 0.000301 0.000301
212 6.65e-06 6.65e-06
213 4.57e-05 4.57e-05
214 0.000111 0.000111
215 5.48e-06 5.48e-06
216 8.71e-12 8.71e-12
217 5.24e-11 5.24e-11
218 1.11e-10 1.11e-10
219 3.14e-11 3.14e-11
220 2.15e-11 2.15e-11
221 1.2e-09 1.2e-09
222 2.42e-09 2.42e-09
223 1.48e-09 1.48e-09
224 3.66e-14 3.66e-14
225 4.22e-11 4.22e-11
226 4.86e-10 4.86e-10
227 7e-10 7e-10
228 3.44e-10 3.44e-10
229 5.22e-14 5.22e-14
230 1.29e-10 1.29e-10
231 3.22e-11 3.22e-11
232 4.96e-11 4.96e-11
233 1.08e-10 1.08e-10
234 1.25e-11 1.25e-11
235 2.52e-12 2.52e-12
236 1.16e-13 1.16e-13
237 1.08e-20 1.08e-20
238 1.26e-16 1.26e-16
239 2.52e-16 2.52e-16
240 2.6e-17 2.6e-17
241 9.81e-21 9.81e-21
242 4.55e-23 4.55e-23
243 5.53e-15 5.53e-15
244 8.44e-15 8.44e-15
245 1.44e-15 1.44e-15
246 5.7e-16 5.7e-16
247 8.66e-16 8.66e-16
248 5.05e-16 5.05e-16
249 1.07e-16 1.07e-16
250 1.85e-16 1.85e-16
251 2.96e-17 2.96e-17
252 6.28e-18 6.28e-18
253 1.09e-17 1.09e-17
254 6.41e-17 6.41e-17
255 3.37e-18 3.37e-18
256 3.36e-20 3.36e-20
257 3.06e-21 3.06e-21
258 7.5e-19 7.5e-19
259 2.12e-19 2.12e-19
260 1.34e-19 1.34e-19
261 8.17e-10 8.17e-10
262 1.22e-12 1.22e-12
263 2.05e-09 2.05e-09
264 4.49e-09 4.49e-09
265 1.11e-09 1.11e-09
266 1.96e-08 1.96e-08
267 1.96e-09 1.96e-09
268 3.59e-10 3.59e-10
269 1.1e-15 1.1e-15
270 1.35e-16 1.35e-16
271 5.56e-17 5.56e-17
272 1.62e-10 1.62e-10
273 3.44e-18 3.44e-18
274 9.23e-20 9.23e-20
275 2.1e-20 2.1e-20
276 4.14e-08 4.14e-08
277 8.47e-07 8.47e-07
278 5.3e-08 5.3e-08
279 1.2e-06 1.2e-06
280 5.9e-15 5.9e-15
281 5.82e-13 5.82e-13
282 5.5e-06 5.5e-06
284 1.12e-26 1.12e-26
285 1.09e-30 1.09e-30
286 0.00701 0.00701
288 3.07e-18 3.07e-18
290 6.05e-16 6.05e-16
293 1.68e-25 1.68e-25
294 2.08e-26 2.08e-26
295 7.82e-26 7.82e-26
298 1.57e-25 1.57e-25
303 2.86e-21 2.86e-21
307 2.32e-24 2.32e-24
308 1.16e-24 1.16e-24
309 1.68e-23 1.68e-23
310 4.21e-23 4.21e-23
311 2.56e-47 2.56e-47
312 3.07e-48 3.07e-48
313 3.1e-48 3.1e-48
314 1.27e-47 1.27e-47
315 5.4e-53 5.4e-53
316 2.67e-64 2.67e-64
317 1.59e-45 1.59e-45
318 6.84e-47 6.84e-47
319 8.02e-51 8.02e-51
320 4.24e-47 4.24e-47
321 1.98e-46 1.98e-46
322 4.98e-52 4.98e-52
324 2.75e-62 2.75e-62

76
test_problems/python/tut4/runtest Executable file
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#!/bin/sh
#
#
if test "$#" -ge "2" ; then
echo "runtest ERROR: program requires one argument."
echo " runtest PYTHON_CMD"
exit 0
fi
temp_success="1"
/bin/rm -f output.txt diff_test.out csvCode.txt ct2ctml.log \
gri30.xml
testName=tut4
#################################################################
#
#################################################################
#
# Try to create a default python executable location if no
# argument to runtest is supplied.
#
if test -z "$PYTHON_CMD" ; then
if test -z "$PYTHONHOME" ; then
PYTHON_CMDA=python
else
PYTHON_CMDA=$PYTHONHOME/bin/python
fi
else
PYTHON_CMDA=$PYTHON_CMD
fi
FIRSTARG=$1
PYTHON_CMDB=${FIRSTARG:=$PYTHON_CMDA}
#
# Check to see whether the python executable exists in the
# current user path
#
locThere=`which $PYTHON_CMDB 2>&1`
isThere=$?
if test "$isThere" != "0" ; then
echo 'Can not find the python executable: ' $PYTHON_CMDB
echo ' '
echo $locThere
exit 1
fi
#pVersion=`$PYTHON_CMDB -V 2>&1`
#################################################################
#
#################################################################
echo -n "Testing \"$PYTHON_CMDB tut4\" ... "
$PYTHON_CMDB tut4.py > output.txt
retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="0"
echo "ERROR: tut4.py 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"
if [ $temp_success = "1" ]
then
echo "PASSED" > csvCode.txt
fi
else
echo "unsuccessful diff comparison on $testName test"
echo "FAILED" > csvCode.txt
temp_success="0"
fi
echo

78
test_problems/python/tut4/tut4.py Executable file
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#################################################################
print """
Tutorial 4: Chemical Equilibrium
"""
#################################################################
# To set a gas mixture to a state of chemical equilibrium, use the
# equilibrate method.
#
from Cantera import *
g = GRI30()
g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52')
g.equilibrate('TP')
# The above statement sets the state of object 'g' to the state of
# chemical equilibrium holding temperature and pressure
# fixed. Alternatively, the specific enthalpy and pressure can be held
# fixed:
g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52')
g.equilibrate('HP')
# Other options are
# 'UV' fixed specific internal energy and specific volume
# 'SV' fixed specific entropy and specific volume
# 'SP' fixed specific entropy and pressure
g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52')
g.equilibrate('UV')
print g
g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52')
g.equilibrate('SV')
print g
g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52')
g.equilibrate('SP')
print g
# How can you tell if 'equilibrate' has correctly found the
# chemical equilibrium state? One way is verify that the net rates of
# progress of all reversible reactions are zero.
# Here is the code to do this:
g.set(T = 300.0, P = OneAtm, X = 'CH4:0.95,O2:2,N2:7.52')
g.equilibrate('HP')
rf = g.fwdRatesOfProgress()
rr = g.revRatesOfProgress()
for i in range(g.nReactions()):
if g.isReversible(i) and rf[i] <> 0.0:
print ' %4i %10.3g %10.3g ' % (i, rf[i] , rr[i])
# print ' %4i %10.4g ' % (i, (rf[i] - rr[i])/rf[i])
# (modification for test suite -> shouldn't print nearly zero numbers)
# If the magnitudes of the numbers in this list are all very small,
# then each reversible reaction is very nearly equilibrated, which
# only occurs if the gas is in chemical equilibrium.
# You might be wondering how 'equilibrate' works. (Then again, you might
# not, in which case you can go on to the next tutorial now.) Method
# 'equilibrate' invokes Cantera's chemical equilibrium solver, which
# uses an element potential method. The element potential method is
# one of a class of equivalent 'nonstoichiometric' methods that all
# have the characteristic that the problem reduces to solving a set of
# M nonlinear algebraic equations, where M is the number of elements
# (not species). The so-called 'stoichiometric' methods, on the other
# hand, (including Gibbs minimization), require solving K nonlinear
# equations, where K is the number of species (usually K >> M). See
# Smith and Missen, "Chemical Reaction Equilibrium Analysis" for more
# information on the various algorithms and their characteristics.
#
# Cantera uses a damped Newton method to solve these equations, and
# does a few other things to generate a good starting guess and to
# produce a reasonably robust algorithm. If you want to know more
# about the details, look at the on-line documented source code of
# Cantera C++ class 'ChemEquil.h' at http://www.cantera.org.