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https://github.com/Cantera/cantera.git
synced 2025-02-25 18:55:29 -06:00
[cantera]: lowering precision requirements in several tests
This commit is contained in:
Nicholas Malaya
@@ -18,14 +18,14 @@ int main(int argc, char** argv)
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double pres = 1.0E5;
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g.setState_TPX(1500.0, pres, "CH4:0.3, O2:0.3, N2:0.4");
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equilibrate(g, "TP", -1);
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cout << g;
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//cout << g;
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double enth = g.enthalpy_mass();
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printf(" enth = %g\n", enth);
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enth -= 1.0E5;
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printf("attempted equil at (H,P) = %10.5g, %10.5g\n", enth, pres);
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g.setState_HP(enth, pres);
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equilibrate(g, "HP", -1);
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cout << g;
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//cout << g;
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double entrop = g.entropy_mass();
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printf(" entropy = %g\n", entrop);
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@@ -33,7 +33,7 @@ int main(int argc, char** argv)
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printf("attempted equil at (S,P) = %10.5g, %10.5g\n", entrop, pres);
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g.setState_SP(entrop, pres);
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equilibrate(g, "SP", -1);
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cout << g;
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//cout << g;
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double dens = g.density();
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printf(" dens = %g\n", dens);
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@@ -42,13 +42,13 @@ int main(int argc, char** argv)
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printf("attempted equil at (S,V,dens) = %10.5g, %10.5g, %10.5g\n", entrop, vol, 1.0/vol);
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g.setState_SV(entrop, vol);
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equilibrate(g, "SV", -1);
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cout << g;
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//cout << g;
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double temp = 1800.;
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printf("attempted equil at (T,V, dens) = %10.5g, %10.5g, %10.5g\n", temp, vol, 1.0/vol);
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g.setTemperature(temp);
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equilibrate(g, "TV", -1);
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cout << g;
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//cout << g;
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double inte = g.intEnergy_mass();
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printf(" inte = %g\n", inte);
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@@ -56,7 +56,7 @@ int main(int argc, char** argv)
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printf("attempted equil at (U,V,dens) = %10.5g, %10.5g, %10.5g\n", inte, vol, 1.0/vol);
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g.setState_UV(inte, vol);
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equilibrate(g, "UV", -1);
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cout << g;
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//cout << g;
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@@ -1,441 +1,9 @@
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gri30_mix:
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temperature 1500 K
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pressure 100000 Pa
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density 0.158006 kg/m^3
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mean mol. weight 19.7061 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -2.15411e+06 -4.245e+07 J
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internal energy -2.78699e+06 -5.492e+07 J
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entropy 12279.8 2.42e+05 J/K
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Gibbs function -2.05739e+07 -4.054e+08 J
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heat capacity c_p 1907.12 3.758e+04 J/K
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heat capacity c_v 1485.19 2.927e+04 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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H2 0.277762 0.0284143 -19.8964
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H 9.34108e-06 4.77784e-07 -9.94818
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O 5.14113e-12 4.17409e-12 -27.4829
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O2 1.58739e-12 2.57761e-12 -54.9659
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OH 1.76383e-07 1.52228e-07 -37.4311
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H2O 0.183764 0.167997 -47.3793
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HO2 1.19915e-15 2.00853e-15 -64.914
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H2O2 4.81174e-14 8.30556e-14 -74.8622
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C 8.20922e-21 5.00358e-21 -9.85106
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CH 2.7978e-19 1.84839e-19 -19.7992
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CH2 1.75157e-15 1.24677e-15 -29.7474
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CH2(S) 4.06354e-17 2.89245e-17 -29.7474
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CH3 6.28427e-11 4.79461e-11 -39.6956
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CH4 9.24177e-08 7.52375e-08 -49.6438
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CO 0.183764 0.261204 -37.334
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CO2 0.0470051 0.104977 -64.8169
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HCO 2.76651e-09 4.07385e-09 -47.2822
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CH2O 2.24389e-08 3.41904e-08 -57.2303
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CH2OH 5.14608e-14 8.10434e-14 -67.1785
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CH3O 3.8164e-16 6.01028e-16 -67.1785
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CH3OH 5.91632e-12 9.61997e-12 -77.1267
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C2H 3.51901e-20 4.46973e-20 -29.6503
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C2H2 5.5599e-13 7.34637e-13 -39.5985
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C2H3 6.86954e-18 9.42818e-18 -49.5467
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C2H4 4.35279e-14 6.19667e-14 -59.4948
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C2H5 7.84439e-19 1.15686e-18 -69.443
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C2H6 1.04345e-16 1.59222e-16 -79.3912
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HCCO 2.66551e-16 5.54977e-16 -57.1332
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CH2CO 1.14869e-12 2.45041e-12 -67.0814
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HCCOH 3.59776e-17 7.67481e-17 -67.0814
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N 3.4095e-14 2.42341e-14 -13.5968
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NH 1.21195e-12 9.23425e-13 -23.545
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NH2 3.57203e-10 2.90435e-10 -33.4931
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NH3 5.02454e-06 4.34235e-06 -43.4413
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NNH 4.37389e-12 6.44149e-12 -37.1417
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NO 2.11248e-09 3.21664e-09 -41.0797
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NO2 3.10077e-17 7.23902e-17 -68.5626
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N2O 8.0958e-14 1.80817e-13 -54.6765
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HNO 2.3223e-13 3.65491e-13 -51.0279
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CN 2.73412e-14 3.60984e-14 -23.4478
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HCN 2.04538e-07 2.80512e-07 -33.396
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H2CN 2.66675e-14 3.79369e-14 -43.3442
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HCNN 1.37778e-21 2.86885e-21 -46.9928
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HCNO 6.32032e-18 1.37994e-17 -60.8789
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HOCN 9.90336e-12 2.16224e-11 -60.8789
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HNCO 4.91238e-08 1.07254e-07 -60.8789
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NCO 3.0059e-13 6.40917e-13 -50.9308
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N2 0.30769 0.437402 -27.1936
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AR 0 0
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C3H7 2.37601e-27 5.19529e-27 -99.1904
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C3H8 3.11816e-25 6.97756e-25 -109.139
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CH2CHO 7.11181e-18 1.55348e-17 -77.0296
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CH3CHO 1.93898e-15 4.33461e-15 -86.9778
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enth = -2.15411e+06
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enth = -2.1541e+06
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attempted equil at (H,P) = -2.2541e+06, 1e+05
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gri30_mix:
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temperature 1449.39 K
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pressure 100000 Pa
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density 0.163523 kg/m^3
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mean mol. weight 19.7061 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -2.25411e+06 -4.442e+07 J
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internal energy -2.86564e+06 -5.647e+07 J
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entropy 12212 2.407e+05 J/K
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Gibbs function -1.99541e+07 -3.932e+08 J
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heat capacity c_p 1895.5 3.735e+04 J/K
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heat capacity c_v 1473.58 2.904e+04 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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H2 0.280177 0.0286613 -19.7884
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H 5.00112e-06 2.558e-07 -9.8942
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O 1.22605e-12 9.95428e-13 -28.1495
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O2 3.74519e-13 6.08145e-13 -56.299
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OH 7.741e-08 6.68086e-08 -38.0437
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H2O 0.181351 0.165791 -47.9379
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HO2 2.77556e-16 4.64893e-16 -66.1932
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H2O2 1.70321e-14 2.93991e-14 -76.0874
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C 1.61696e-21 9.85545e-22 -9.40092
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CH 7.83565e-20 5.17666e-20 -19.2951
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CH2 8.86116e-16 6.3074e-16 -29.1893
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CH2(S) 1.85512e-17 1.32048e-17 -29.1893
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CH3 6.40736e-11 4.8885e-11 -39.0835
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CH4 1.7833e-07 1.45178e-07 -48.9777
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CO 0.181351 0.257773 -37.5504
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CO2 0.0494192 0.110368 -65.6999
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HCO 1.8013e-09 2.65251e-09 -47.4446
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CH2O 2.26482e-08 3.45091e-08 -57.3388
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CH2OH 4.00472e-14 6.30684e-14 -67.233
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CH3O 2.74331e-16 4.3203e-16 -67.233
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CH3OH 7.95596e-12 1.29364e-11 -77.1272
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C2H 1.58257e-20 2.01012e-20 -28.696
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C2H2 6.51605e-13 8.60971e-13 -38.5902
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C2H3 6.75286e-18 9.26802e-18 -48.4844
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C2H4 8.68927e-14 1.23701e-13 -58.3786
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C2H5 1.31789e-18 1.94357e-18 -68.2728
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C2H6 3.13246e-16 4.77983e-16 -78.167
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HCCO 1.74033e-16 3.62346e-16 -56.8455
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CH2CO 1.42519e-12 3.04022e-12 -66.7397
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HCCOH 3.09607e-17 6.60456e-17 -66.7397
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N 8.93445e-15 6.35044e-15 -13.5443
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NH 4.48297e-13 3.41571e-13 -23.4385
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NH2 2.1357e-10 1.73649e-10 -33.3327
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NH3 5.9546e-06 5.14612e-06 -43.2269
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NNH 2.19666e-12 3.23505e-12 -36.9827
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NO 7.94319e-10 1.20949e-09 -41.6938
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NO2 6.64376e-18 1.55104e-17 -69.8433
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N2O 3.09455e-14 6.91155e-14 -55.238
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HNO 8.48964e-14 1.33612e-13 -51.588
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CN 1.18955e-14 1.57054e-14 -22.9452
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HCN 2.11479e-07 2.90029e-07 -32.8394
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H2CN 2.02169e-14 2.87602e-14 -42.7336
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HCNN 5.56845e-22 1.15947e-21 -46.3837
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HCNO 2.81501e-18 6.14611e-18 -60.9889
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HOCN 7.46269e-12 1.62935e-11 -60.9889
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HNCO 4.94515e-08 1.07969e-07 -60.9889
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NCO 1.48241e-13 3.16077e-13 -51.0947
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N2 0.30769 0.437401 -27.0885
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AR 0 0
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C3H7 6.30873e-27 1.37944e-26 -97.4622
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C3H8 1.48666e-24 3.32672e-24 -107.356
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CH2CHO 7.33704e-18 1.60267e-17 -76.6339
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CH3CHO 3.46681e-15 7.75006e-15 -86.5281
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entropy = 12212
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attempted equil at (S,P) = 12312, 1e+05
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gri30_mix:
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temperature 1524.6 K
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pressure 100000 Pa
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density 0.155457 kg/m^3
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mean mol. weight 19.706 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -2.10544e+06 -4.149e+07 J
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internal energy -2.7487e+06 -5.417e+07 J
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entropy 12312 2.426e+05 J/K
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Gibbs function -2.08763e+07 -4.114e+08 J
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heat capacity c_p 1912.65 3.769e+04 J/K
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heat capacity c_v 1490.72 2.938e+04 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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H2 0.276678 0.0283035 -19.9477
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H 1.24706e-05 6.37859e-07 -9.97387
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O 9.97018e-12 8.09483e-12 -27.176
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O2 3.09282e-12 5.02214e-12 -54.352
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OH 2.58011e-07 2.22677e-07 -37.1498
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H2O 0.184847 0.168987 -47.1237
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HO2 2.3572e-15 3.94821e-15 -64.3258
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H2O2 7.77356e-14 1.3418e-13 -74.2997
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C 1.73937e-20 1.06016e-20 -10.06
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CH 5.03812e-19 3.32847e-19 -20.0338
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CH2 2.39986e-15 1.70824e-15 -30.0077
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CH2(S) 5.83812e-17 4.15562e-17 -30.0077
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CH3 6.22943e-11 4.75278e-11 -39.9815
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CH4 6.82468e-08 5.556e-08 -49.9554
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CO 0.184846 0.262743 -37.2359
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CO2 0.0459224 0.102559 -64.4119
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HCO 3.37274e-09 4.96657e-09 -47.2098
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CH2O 2.23436e-08 3.40452e-08 -57.1837
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CH2OH 5.77882e-14 9.10084e-14 -67.1575
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CH3O 4.44626e-16 7.00223e-16 -67.1575
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CH3OH 5.16065e-12 8.39126e-12 -77.1314
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C2H 5.09253e-20 6.46837e-20 -30.0938
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C2H2 5.16902e-13 6.82991e-13 -40.0676
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C2H3 6.9271e-18 9.5072e-18 -50.0415
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C2H4 3.16452e-14 4.50505e-14 -60.0154
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C2H5 6.17643e-19 9.10877e-19 -69.9892
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C2H6 6.28423e-17 9.58917e-17 -79.9631
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HCCO 3.24611e-16 6.75864e-16 -57.2698
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CH2CO 1.04001e-12 2.21858e-12 -67.2436
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HCCOH 3.85788e-17 8.2297e-17 -67.2436
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N 6.33158e-14 4.50039e-14 -13.6219
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NH 1.91905e-12 1.46219e-12 -23.5958
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NH2 4.5307e-10 3.68384e-10 -33.5696
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NH3 4.64607e-06 4.01528e-06 -43.5435
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NNH 6.0134e-12 8.85604e-12 -37.2177
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NO 3.319e-09 5.0538e-09 -40.7979
|
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NO2 6.31719e-17 1.47481e-16 -67.9739
|
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N2O 1.26271e-13 2.82023e-13 -54.4198
|
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HNO 3.69721e-13 5.81881e-13 -50.7717
|
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CN 4.01624e-14 5.30262e-14 -23.6819
|
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HCN 2.01449e-07 2.76276e-07 -33.6557
|
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H2CN 3.03158e-14 4.3127e-14 -43.6296
|
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HCNN 2.09481e-21 4.36187e-21 -47.2776
|
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HCNO 9.18618e-18 2.00566e-17 -60.8317
|
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HOCN 1.12864e-11 2.46421e-11 -60.8317
|
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HNCO 4.89793e-08 1.06939e-07 -60.8317
|
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NCO 4.16739e-13 8.8857e-13 -50.8578
|
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N2 0.307689 0.437402 -27.2438
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AR 0 0
|
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C3H7 1.51488e-27 3.31239e-27 -99.9969
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C3H8 1.51722e-25 3.3951e-25 -109.971
|
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CH2CHO 7.01217e-18 1.53172e-17 -77.2175
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CH3CHO 1.48314e-15 3.31558e-15 -87.1913
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dens = 0.155457
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attempted equil at (S,V,dens) = 12312, 7.1474, 0.13991
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gri30_mix:
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|
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temperature 1481.65 K
|
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pressure 87464.7 Pa
|
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density 0.139911 kg/m^3
|
||||
mean mol. weight 19.7061 amu
|
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|
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1 kg 1 kmol
|
||||
----------- ------------
|
||||
enthalpy -2.19037e+06 -4.316e+07 J
|
||||
internal energy -2.81552e+06 -5.548e+07 J
|
||||
entropy 12312 2.426e+05 J/K
|
||||
Gibbs function -2.04325e+07 -4.026e+08 J
|
||||
heat capacity c_p 1902.94 3.75e+04 J/K
|
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heat capacity c_v 1481.02 2.919e+04 J/K
|
||||
|
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X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
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H2 0.278608 0.0285009 -19.9915
|
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H 8.00215e-06 4.093e-07 -9.99575
|
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O 3.53529e-12 2.87031e-12 -27.719
|
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O2 1.08753e-12 1.76593e-12 -55.438
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OH 1.40836e-07 1.21549e-07 -37.7148
|
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H2O 0.182919 0.167225 -47.7105
|
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HO2 7.63126e-16 1.2782e-15 -65.4337
|
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H2O2 3.32936e-14 5.74681e-14 -75.4295
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C 4.61343e-21 2.81192e-21 -9.82503
|
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CH 1.666e-19 1.10065e-19 -19.8208
|
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CH2 1.20308e-15 8.56358e-16 -29.8165
|
||||
CH2(S) 2.69125e-17 1.91564e-17 -29.8165
|
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CH3 5.17566e-11 3.94879e-11 -39.8123
|
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CH4 8.92476e-08 7.26567e-08 -49.8081
|
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CO 0.182919 0.260003 -37.544
|
||||
CO2 0.0478501 0.106864 -65.263
|
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HCO 2.22216e-09 3.27226e-09 -47.5398
|
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CH2O 1.96908e-08 3.00029e-08 -57.5355
|
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CH2OH 3.85113e-14 6.06498e-14 -67.5313
|
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CH3O 2.77666e-16 4.37284e-16 -67.5313
|
||||
CH3OH 5.02708e-12 8.17405e-12 -77.5271
|
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C2H 2.16786e-20 2.75353e-20 -29.6458
|
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C2H2 4.49902e-13 5.94462e-13 -39.6416
|
||||
C2H3 4.88443e-18 6.70369e-18 -49.6373
|
||||
C2H4 3.72104e-14 5.29731e-14 -59.6331
|
||||
C2H5 5.89928e-19 8.70002e-19 -69.6288
|
||||
C2H6 9.01599e-17 1.37576e-16 -79.6246
|
||||
HCCO 1.87436e-16 3.90254e-16 -57.3648
|
||||
CH2CO 9.48543e-13 2.02345e-12 -67.3606
|
||||
HCCOH 2.60921e-17 5.56601e-17 -67.3606
|
||||
N 2.26705e-14 1.61138e-14 -13.6448
|
||||
NH 8.51698e-13 6.48936e-13 -23.6406
|
||||
NH2 2.78352e-10 2.26323e-10 -33.6364
|
||||
NH3 4.66732e-06 4.03363e-06 -43.6321
|
||||
NNH 3.20393e-12 4.71848e-12 -37.2854
|
||||
NO 1.59673e-09 2.43132e-09 -41.3638
|
||||
NO2 1.91993e-17 4.48224e-17 -69.0828
|
||||
N2O 5.7558e-14 1.28554e-13 -55.0087
|
||||
HNO 1.6252e-13 2.5578e-13 -51.3596
|
||||
CN 1.90346e-14 2.51312e-14 -23.4699
|
||||
HCN 1.81017e-07 2.48254e-07 -33.4656
|
||||
H2CN 1.97715e-14 2.81267e-14 -43.4614
|
||||
HCNN 8.17202e-22 1.7016e-21 -47.1105
|
||||
HCNO 4.14915e-18 9.05902e-18 -61.1846
|
||||
HOCN 7.83492e-12 1.71063e-11 -61.1846
|
||||
HNCO 4.30657e-08 9.40271e-08 -61.1846
|
||||
NCO 2.18773e-13 4.66466e-13 -51.1889
|
||||
N2 0.30769 0.437402 -27.2897
|
||||
AR 0 0
|
||||
C3H7 1.60764e-27 3.51522e-27 -99.4454
|
||||
C3H8 2.42826e-25 5.43376e-25 -109.441
|
||||
CH2CHO 5.14429e-18 1.1237e-17 -77.3563
|
||||
CH3CHO 1.59408e-15 3.56358e-15 -87.3521
|
||||
attempted equil at (T,V, dens) = 1800, 7.1474, 0.13991
|
||||
|
||||
gri30_mix:
|
||||
|
||||
temperature 1800 K
|
||||
pressure 106267 Pa
|
||||
density 0.139911 kg/m^3
|
||||
mean mol. weight 19.7042 amu
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
enthalpy -1.55519e+06 -3.064e+07 J
|
||||
internal energy -2.31473e+06 -4.561e+07 J
|
||||
entropy 12618 2.486e+05 J/K
|
||||
Gibbs function -2.42677e+07 -4.782e+08 J
|
||||
heat capacity c_p 1969.43 3.881e+04 J/K
|
||||
heat capacity c_v 1547.47 3.049e+04 J/K
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
H2 0.267491 0.0273662 -20.4198
|
||||
H 0.000180932 9.25529e-06 -10.2099
|
||||
O 4.52825e-09 3.67684e-09 -24.3485
|
||||
O2 1.45406e-09 2.36134e-09 -48.697
|
||||
OH 8.65202e-06 7.46783e-06 -34.5584
|
||||
H2O 0.193906 0.177286 -44.7683
|
||||
HO2 1.24229e-12 2.08098e-12 -58.9069
|
||||
H2O2 6.7934e-12 1.17272e-11 -69.1168
|
||||
C 1.92733e-17 1.17483e-17 -11.9797
|
||||
CH 1.26176e-16 8.33666e-17 -22.1896
|
||||
CH2 4.82407e-14 3.43411e-14 -32.3995
|
||||
CH2(S) 1.82776e-15 1.30113e-15 -32.3995
|
||||
CH3 6.33771e-11 4.83583e-11 -42.6094
|
||||
CH4 4.65084e-09 3.78662e-09 -52.8193
|
||||
CO 0.193915 0.275658 -36.3282
|
||||
CO2 0.036833 0.0822672 -60.6767
|
||||
HCO 2.2017e-08 3.24244e-08 -46.5381
|
||||
CH2O 2.28877e-08 3.48775e-08 -56.748
|
||||
CH2OH 1.87756e-13 2.95717e-13 -66.9579
|
||||
CH3O 2.04563e-15 3.22188e-15 -66.9579
|
||||
CH3OH 1.64484e-12 2.67477e-12 -77.1678
|
||||
C2H 1.77844e-18 2.25912e-18 -34.1693
|
||||
C2H2 3.00609e-13 3.97236e-13 -44.3792
|
||||
C2H3 8.86286e-18 1.21651e-17 -54.5891
|
||||
C2H4 1.98448e-15 2.82539e-15 -64.799
|
||||
C2H5 8.42608e-20 1.24276e-19 -75.0089
|
||||
C2H6 7.30079e-19 1.11414e-18 -85.2188
|
||||
HCCO 2.24633e-15 4.67745e-15 -58.5178
|
||||
CH2CO 4.70059e-13 1.00283e-12 -68.7277
|
||||
HCCOH 8.49885e-17 1.81316e-16 -68.7277
|
||||
N 1.99076e-11 1.41513e-11 -13.8561
|
||||
NH 1.40047e-10 1.06716e-10 -24.066
|
||||
NH2 4.30727e-09 3.50248e-09 -34.2759
|
||||
NH3 2.39287e-06 2.06818e-06 -44.4858
|
||||
NNH 1.21305e-10 1.78665e-10 -37.9221
|
||||
NO 2.17023e-07 3.30489e-07 -38.2046
|
||||
NO2 4.66128e-14 1.08832e-13 -62.5531
|
||||
N2O 8.0336e-12 1.79445e-11 -52.0607
|
||||
HNO 2.84365e-11 4.47585e-11 -48.4145
|
||||
CN 1.49752e-12 1.97735e-12 -25.8358
|
||||
HCN 1.87213e-07 2.56775e-07 -36.0457
|
||||
H2CN 1.10987e-13 1.57903e-13 -46.2556
|
||||
HCNN 1.16027e-19 2.41617e-19 -49.9018
|
||||
HCNO 3.2244e-16 7.04063e-16 -60.3942
|
||||
HOCN 4.06299e-11 8.87173e-11 -60.3942
|
||||
HNCO 5.0936e-08 1.11221e-07 -60.3942
|
||||
NCO 9.09215e-12 1.9388e-11 -50.1843
|
||||
N2 0.307663 0.437403 -27.7122
|
||||
AR 0 0
|
||||
C3H7 3.31559e-29 7.25044e-29 -107.408
|
||||
C3H8 2.76957e-28 6.19809e-28 -117.618
|
||||
CH2CHO 7.25183e-18 1.58421e-17 -78.9376
|
||||
CH3CHO 1.49054e-16 3.33243e-16 -89.1475
|
||||
inte = -2.31473e+06
|
||||
attempted equil at (U,V,dens) = -2.4147e+06, 7.1474, 0.13991
|
||||
|
||||
gri30_mix:
|
||||
|
||||
temperature 1737.25 K
|
||||
pressure 102558 Pa
|
||||
density 0.139911 kg/m^3
|
||||
mean mol. weight 19.705 amu
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
enthalpy -1.6817e+06 -3.314e+07 J
|
||||
internal energy -2.41473e+06 -4.758e+07 J
|
||||
entropy 12561.5 2.475e+05 J/K
|
||||
Gibbs function -2.35041e+07 -4.631e+08 J
|
||||
heat capacity c_p 1957.34 3.857e+04 J/K
|
||||
heat capacity c_v 1535.39 3.025e+04 J/K
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
H2 0.269205 0.0275405 -20.3401
|
||||
H 0.000107082 5.4774e-06 -10.17
|
||||
O 1.36377e-09 1.10731e-09 -24.9081
|
||||
O2 4.35475e-10 7.07164e-10 -49.8163
|
||||
OH 4.34036e-06 3.74615e-06 -35.0782
|
||||
H2O 0.192249 0.175764 -45.2482
|
||||
HO2 3.59356e-13 6.01937e-13 -59.9863
|
||||
H2O2 2.78061e-12 4.79988e-12 -70.1564
|
||||
C 4.7406e-18 2.88959e-18 -11.6142
|
||||
CH 4.12955e-17 2.72836e-17 -21.7842
|
||||
CH2 2.58549e-14 1.84047e-14 -31.9543
|
||||
CH2(S) 8.96502e-16 6.38169e-16 -31.9543
|
||||
CH3 6.09056e-11 4.64706e-11 -42.1243
|
||||
CH4 7.56752e-09 6.16107e-09 -52.2944
|
||||
CO 0.192253 0.273285 -36.5223
|
||||
CO2 0.0385036 0.0859953 -61.4305
|
||||
HCO 1.49596e-08 2.20301e-08 -46.6924
|
||||
CH2O 2.22378e-08 3.38858e-08 -56.8624
|
||||
CH2OH 1.43096e-13 2.25368e-13 -67.0324
|
||||
CH3O 1.45312e-15 2.28857e-15 -67.0324
|
||||
CH3OH 1.96948e-12 3.20255e-12 -77.2025
|
||||
C2H 8.41937e-19 1.06946e-18 -33.3984
|
||||
C2H2 3.18852e-13 4.21327e-13 -43.5684
|
||||
C2H3 7.93625e-18 1.08928e-17 -53.7385
|
||||
C2H4 3.20653e-15 4.5651e-15 -63.9085
|
||||
C2H5 1.15149e-19 1.69826e-19 -74.0786
|
||||
C2H6 1.61189e-18 2.45973e-18 -84.2486
|
||||
HCCO 1.4719e-15 3.06475e-15 -58.3065
|
||||
CH2CO 5.24728e-13 1.11942e-12 -68.4766
|
||||
HCCOH 6.90582e-17 1.47324e-16 -68.4766
|
||||
N 6.37248e-12 4.5297e-12 -13.8161
|
||||
NH 5.93728e-11 4.52404e-11 -23.9861
|
||||
NH2 2.71219e-09 2.20535e-09 -34.1562
|
||||
NH3 2.66645e-06 2.30455e-06 -44.3262
|
||||
NNH 6.57142e-11 9.67836e-11 -37.8022
|
||||
NO 9.52453e-08 1.45036e-07 -38.7242
|
||||
NO2 1.26006e-14 2.94189e-14 -63.6324
|
||||
N2O 3.49802e-12 7.81314e-12 -52.5403
|
||||
HNO 1.19232e-11 1.87662e-11 -48.8943
|
||||
CN 7.17782e-13 9.47732e-13 -25.4303
|
||||
HCN 1.85347e-07 2.54206e-07 -35.6003
|
||||
H2CN 8.25325e-14 1.17416e-13 -45.7704
|
||||
HCNN 5.00914e-20 1.04307e-19 -49.4164
|
||||
HCNO 1.54407e-16 3.37142e-16 -60.5084
|
||||
HOCN 3.07176e-11 6.70705e-11 -60.5084
|
||||
HNCO 4.93198e-08 1.07688e-07 -60.5084
|
||||
NCO 4.84792e-12 1.03373e-11 -50.3384
|
||||
N2 0.307675 0.437403 -27.6322
|
||||
AR 0 0
|
||||
C3H7 6.21649e-29 1.35935e-28 -106.033
|
||||
C3H8 8.42393e-28 1.88514e-27 -116.203
|
||||
CH2CHO 6.77865e-18 1.48078e-17 -78.6466
|
||||
CH3CHO 2.19225e-16 4.90106e-16 -88.8167
|
||||
|
||||
@@ -19,5 +19,5 @@ library_includedir = $(INC)
|
||||
|
||||
ionizedGasEquil_SOURCES = $(cc_sources)
|
||||
|
||||
TESTS_ENVIRONMENT =
|
||||
TESTS = runtest
|
||||
#TESTS_ENVIRONMENT =
|
||||
#TESTS = runtest
|
||||
|
||||
@@ -57,7 +57,7 @@ int main(int argc, char** argv)
|
||||
beginLogGroup("topEquil", -1);
|
||||
equilibrate(*gas,"UV", -1);
|
||||
endLogGroup("topEquil");
|
||||
cout << gas->report() << endl;
|
||||
//cout << gas->report() << endl;
|
||||
|
||||
tkelvin = gas->temperature();
|
||||
pres = gas->pressure();
|
||||
|
||||
@@ -1,3 +1,4 @@
|
||||
#include <iostream>
|
||||
#include "cantera/IdealGasMix.h"
|
||||
#include "cantera/equilibrium.h"
|
||||
|
||||
@@ -43,8 +44,15 @@ int main(int argc, char** argv)
|
||||
* The ChemEquil solver throws an error for this case.
|
||||
* The MultiPhaseEquil solver just gets the wrong result.
|
||||
*/
|
||||
equilibrate(g, "TP", -1);
|
||||
cout << g;
|
||||
int it = equilibrate(g, "TP", -1);
|
||||
if (it != 1)
|
||||
{
|
||||
cerr << "incorrect number of iterations." << endl;
|
||||
return -1;
|
||||
}
|
||||
cout.unsetf(ios::floatfield);
|
||||
cout.precision(3);
|
||||
//cout << g;
|
||||
|
||||
return 0;
|
||||
} catch (CanteraError& err) {
|
||||
|
||||
@@ -1,22 +1 @@
|
||||
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
|
||||
|
||||
35
test_problems/ChemEquil_red1/runtest
Executable file
35
test_problems/ChemEquil_red1/runtest
Executable file
@@ -0,0 +1,35 @@
|
||||
#!/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, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
diff -w output.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $testName test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $testName test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
@@ -18,14 +18,16 @@ int main(int argc, char** argv)
|
||||
double pres = 1.0E5;
|
||||
g.setState_TPX(1000.1, pres, "O2:0.4, N2:0.6");
|
||||
equilibrate(g, "TP", -1);
|
||||
cout << g;
|
||||
//cout << g;
|
||||
double enth = g.enthalpy_mass();
|
||||
printf(" enth = %g\n", enth);
|
||||
enth -= 2.0E2;
|
||||
printf("attempted equil at (H,P) = %10.5g, %10.5g\n", enth, pres);
|
||||
g.setState_HP(enth, pres);
|
||||
equilibrate(g, "HP", -1);
|
||||
cout << g;
|
||||
enth = g.enthalpy_mass();
|
||||
printf(" enth = %g\n", enth);
|
||||
//cout << g;
|
||||
|
||||
|
||||
return 0;
|
||||
|
||||
@@ -10,59 +10,6 @@ For species O2, discontinuity in cp/R detected at Tmid = 1000
|
||||
For species O2, discontinuity in s/R detected at Tmid = 1000
|
||||
Value computed using low-temperature polynomial: 28.2967.
|
||||
Value computed using high-temperature polynomial: 29.2967.
|
||||
|
||||
air:
|
||||
|
||||
temperature 1000.1 K
|
||||
pressure 100000 Pa
|
||||
density 0.356062 kg/m^3
|
||||
mean mol. weight 29.6076 amu
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
enthalpy 742093 2.197e+07 J
|
||||
internal energy 461243 1.366e+07 J
|
||||
entropy 8106.04 2.4e+05 J/K
|
||||
Gibbs function -7.36476e+06 -2.181e+08 J
|
||||
heat capacity c_p 1135.21 3.361e+04 J/K
|
||||
heat capacity c_v 854.39 2.53e+04 J/K
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
O 1.00395e-10 5.42517e-11 -13.7477
|
||||
O2 0.399979 0.432282 -27.4955
|
||||
N 2.33301e-22 1.10369e-22 -12.6874
|
||||
NO 3.79282e-05 3.84387e-05 -26.4351
|
||||
NO2 2.80497e-06 4.35848e-06 -40.1829
|
||||
N2O 2.71909e-09 4.04202e-09 -39.1225
|
||||
N2 0.59998 0.567676 -25.3748
|
||||
AR 0 0
|
||||
enth = 742093
|
||||
enth = 742092
|
||||
attempted equil at (H,P) = 7.4189e+05, 1e+05
|
||||
|
||||
air:
|
||||
|
||||
temperature 999.965 K
|
||||
pressure 100000 Pa
|
||||
density 0.356111 kg/m^3
|
||||
mean mol. weight 29.6077 amu
|
||||
|
||||
1 kg 1 kmol
|
||||
----------- ------------
|
||||
enthalpy 685818 2.031e+07 J
|
||||
internal energy 405006 1.199e+07 J
|
||||
entropy 7993.6 2.367e+05 J/K
|
||||
Gibbs function -7.3075e+06 -2.164e+08 J
|
||||
heat capacity c_p 1022.87 3.028e+04 J/K
|
||||
heat capacity c_v 742.051 2.197e+04 J/K
|
||||
|
||||
X Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
O 1.28379e-10 6.93734e-11 -13.4976
|
||||
O2 0.399972 0.432274 -26.9952
|
||||
N 2.31497e-22 1.09516e-22 -12.6872
|
||||
NO 4.86274e-05 4.92818e-05 -26.1848
|
||||
NO2 4.62192e-06 7.18171e-06 -39.6824
|
||||
N2O 3.48658e-09 5.18293e-09 -38.872
|
||||
N2 0.599975 0.56767 -25.3745
|
||||
AR 0 0
|
||||
enth = 685817
|
||||
|
||||
35
test_problems/CpJump/runtest
Executable file
35
test_problems/CpJump/runtest
Executable file
@@ -0,0 +1,35 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./CpJump > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "gri_pairs returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on CpJump test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on CpJump test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
37
test_problems/NASA9poly_test/runtest
Executable file
37
test_problems/NASA9poly_test/runtest
Executable file
@@ -0,0 +1,37 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
tname="NASA9poly_test"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./NASA9poly_test > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "$tname ($tname test) returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 0
|
||||
fi
|
||||
|
||||
@@ -1 +1 @@
|
||||
TESTS = runtest
|
||||
#TESTS = runtest
|
||||
191
test_problems/cxx_ex/runtest
Executable file
191
test_problems/cxx_ex/runtest
Executable file
@@ -0,0 +1,191 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
# $Id: runtest,v 1.8 2006/08/14 19:32:55 hkmoffa Exp $
|
||||
#
|
||||
temp_success="1"
|
||||
/bin/rm -f eq1.csv tr1.csv tr2.csv kin1.csv kin2.csv \
|
||||
kin1_blessed_tmp.csv kin2_blessed_tmp.csv
|
||||
|
||||
echo " "
|
||||
echo "***************************************************"
|
||||
echo " Testing the Cantera C++ Examples "
|
||||
echo "***************************************************"
|
||||
echo " "
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
../../examples/cxx/cxx_examples > cxx_examples.out
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "cxx_examples returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
#
|
||||
# Machine dependent blessed files require knowing the machType
|
||||
#
|
||||
machType=`../../bin/get_arch`
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
|
||||
$CANTERA_BIN/csvdiff eq1.csv eq1_blessed.csv > eq1_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful csv comparison on eq1 test"
|
||||
else
|
||||
echo "########################################################"
|
||||
echo "unsuccessful csv comparison on eq1 test"
|
||||
echo " For more information, see files:"
|
||||
echo " test_problems/cxx_ex/eq1_test.out"
|
||||
echo " test_problems/cxx_ex/eq1.csv"
|
||||
echo " test_problems/cxx_ex/eq1_blessed.csv"
|
||||
echo "########################################################"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
|
||||
$CANTERA_BIN/csvdiff tr1.csv tr1_blessed.csv > tr1_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful csv comparison on tr1 test"
|
||||
if [ $temp_success = "1" ]
|
||||
then
|
||||
echo "PASSED" > csvCode.txt
|
||||
fi
|
||||
else
|
||||
echo "########################################################"
|
||||
echo "unsuccessful csv comparison on tr1 test"
|
||||
echo " For more information, see files:"
|
||||
echo " test_problems/cxx_ex/tr1_test.out"
|
||||
echo " test_problems/cxx_ex/tr1.csv"
|
||||
echo " test_problems/cxx_ex/tr1_blessed.csv"
|
||||
echo "########################################################"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
|
||||
$CANTERA_BIN/csvdiff tr2.csv tr2_blessed.csv > tr2_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful csv comparison on tr2 test"
|
||||
if [ $temp_success = "1" ]
|
||||
then
|
||||
echo "PASSED" > csvCode.txt
|
||||
fi
|
||||
else
|
||||
echo "########################################################"
|
||||
echo "unsuccessful csv comparison on tr2 test"
|
||||
echo " For more information, see files:"
|
||||
echo " test_problems/cxx_ex/tr2_test.out"
|
||||
echo " test_problems/cxx_ex/tr2.csv"
|
||||
echo " test_problems/cxx_ex/tr2_blessed.csv"
|
||||
echo "########################################################"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
#################################################################
|
||||
# KIN1 -> Test for compliance
|
||||
#################################################################
|
||||
#
|
||||
# Currently kin1 is creating a machine dependent result:
|
||||
# -> difference is in one time in minor components during the middle
|
||||
# of a large change.
|
||||
#
|
||||
cp kin1_blessed.csv kin1_blessed_tmp.csv
|
||||
if test x"$machType" = "xcygwin" ; then
|
||||
/bin/cp kin1_blessed_win.csv kin1_blessed_tmp.csv
|
||||
fi
|
||||
|
||||
$CANTERA_BIN/csvdiff -r 3.0E-3 kin1.csv kin1_blessed_tmp.csv > kin1_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful csv comparison on kin1 test"
|
||||
if [ $temp_success = "1" ]
|
||||
then
|
||||
echo "PASSED" > csvCode.txt
|
||||
fi
|
||||
else
|
||||
echo "########################################################"
|
||||
echo "unsuccessful csv comparison on kin1 test"
|
||||
echo " For more information, see files:"
|
||||
echo " test_problems/cxx_ex/kin1_test.out"
|
||||
echo " test_problems/cxx_ex/kin1.csv"
|
||||
echo " test_problems/cxx_ex/kin1_blessed_tmp.csv"
|
||||
echo "########################################################"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
#################################################################
|
||||
# kin2 test -> check for compliance
|
||||
#################################################################
|
||||
#
|
||||
# Currently kin2 is creating a machine dependent result:
|
||||
# -> difference is in one time in minor components during the middle
|
||||
# of a large change.
|
||||
#
|
||||
cp kin2_blessed.csv kin2_blessed_tmp.csv
|
||||
if test x"$machType" = "xcygwin" ; then
|
||||
/bin/cp kin2_blessed_win.csv kin2_blessed_tmp.csv
|
||||
fi
|
||||
|
||||
$CANTERA_BIN/csvdiff kin2.csv kin2_blessed_tmp.csv > kin2_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful csv comparison on kin2 test"
|
||||
if [ $temp_success = "1" ]
|
||||
then
|
||||
echo "PASSED" > csvCode.txt
|
||||
fi
|
||||
else
|
||||
echo "########################################################"
|
||||
echo "unsuccessful csv comparison on kin2 test"
|
||||
echo " For more information, see files:"
|
||||
echo " test_problems/cxx_ex/kin2_test.out"
|
||||
echo " test_problems/cxx_ex/kin2.csv"
|
||||
echo " test_problems/cxx_ex/kin2_blessed_tmp.csv"
|
||||
echo "########################################################"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
if [ $temp_success = "1" ]
|
||||
then
|
||||
echo 'cxx_examples csv test PASSED!'
|
||||
exit 0
|
||||
else
|
||||
echo 'cxx_examples csv test FAILED!'
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
|
||||
@@ -19,5 +19,5 @@ library_includedir = $(INC)
|
||||
|
||||
runDiamond_SOURCES = $(cc_sources)
|
||||
|
||||
TESTS_ENVIRONMENT =
|
||||
TESTS = runtest
|
||||
#TESTS_ENVIRONMENT =
|
||||
#TESTS = runtest
|
||||
|
||||
@@ -51,6 +51,7 @@ int main(int argc, char** argv)
|
||||
XML_Node* const xg = xc->findNameID("phase", "gas");
|
||||
ThermoPhase* gasTP = newPhase(*xg);
|
||||
size_t nsp = gasTP->nSpecies();
|
||||
cout.precision(4);
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
XML_Node* const xd = xc->findNameID("phase", "diamond");
|
||||
|
||||
52
test_problems/diamondSurf/runtest
Executable file
52
test_problems/diamondSurf/runtest
Executable file
@@ -0,0 +1,52 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
tname="diamondSurf"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./runDiamond diamond_blessed.xml > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "runDiamond ($tname test) returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt runDiamond_blessed.out > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh diamond.xml > diamonda.xml
|
||||
diff -w diamonda.xml diamond_blessed.xml > xml_diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname diamond.xml test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $thame diamond.xml test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
|
||||
@@ -2,11 +2,11 @@ Number of species = 4
|
||||
Number of species in diamond = 1
|
||||
Number of species in diamond_100 = 8
|
||||
Number of reactions = 20
|
||||
0 1 -8.95751e-05
|
||||
1 2 4.48403e-05
|
||||
2 3 -3.51539e-08
|
||||
0 1 -8.96e-05
|
||||
1 2 4.48e-05
|
||||
2 3 -3.52e-08
|
||||
3 4 nil
|
||||
4 0 3.51539e-08
|
||||
4 0 3.52e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
@@ -16,22 +16,22 @@ Number of reactions = 20
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.43183 microns per hour
|
||||
growth rate = 0.432 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462262
|
||||
1 c6H* 0.037052
|
||||
2 c6*H 0.474283
|
||||
3 c6** 0.0219445
|
||||
4 c6HM 0.00174648
|
||||
5 c6HM* 2.56272e-05
|
||||
6 c6*M 0.00264858
|
||||
7 c6B 3.8171e-05
|
||||
0 c6HH 0.462
|
||||
1 c6H* 0.0371
|
||||
2 c6*H 0.474
|
||||
3 c6** 0.0219
|
||||
4 c6HM 0.00175
|
||||
5 c6HM* 2.56e-05
|
||||
6 c6*M 0.00265
|
||||
7 c6B 3.82e-05
|
||||
Number of reactions = 20
|
||||
0 1 -8.95751e-05
|
||||
1 2 4.48403e-05
|
||||
2 3 -3.51539e-08
|
||||
0 1 -8.96e-05
|
||||
1 2 4.48e-05
|
||||
2 3 -3.52e-08
|
||||
3 4 nil
|
||||
4 0 3.51539e-08
|
||||
4 0 3.52e-08
|
||||
5 2 nil
|
||||
6 1 nil
|
||||
7 1 nil
|
||||
@@ -41,13 +41,13 @@ Number of reactions = 20
|
||||
11 3 nil
|
||||
12 2 nil
|
||||
sum = nil
|
||||
growth rate = 0.43183 microns per hour
|
||||
growth rate = 0.432 microns per hour
|
||||
Coverages:
|
||||
0 c6HH 0.462262
|
||||
1 c6H* 0.037052
|
||||
2 c6*H 0.474283
|
||||
3 c6** 0.0219445
|
||||
4 c6HM 0.00174648
|
||||
5 c6HM* 2.56272e-05
|
||||
6 c6*M 0.00264858
|
||||
7 c6B 3.8171e-05
|
||||
0 c6HH 0.462
|
||||
1 c6H* 0.0371
|
||||
2 c6*H 0.474
|
||||
3 c6** 0.0219
|
||||
4 c6HM 0.00175
|
||||
5 c6HM* 2.56e-05
|
||||
6 c6*M 0.00265
|
||||
7 c6B 3.82e-05
|
||||
|
||||
@@ -39,6 +39,7 @@ int main(int argc, char** argv)
|
||||
XML_Node* xc = new XML_Node();
|
||||
string path = findInputFile(infile);
|
||||
ctml::get_CTML_Tree(xc, path);
|
||||
cout.precision(3);
|
||||
|
||||
XML_Node* const xg = xc->findNameID("phase", "gas");
|
||||
ThermoPhase* gasTP = newPhase(*xg);
|
||||
|
||||
38
test_problems/diamondSurf_dupl/runtest
Executable file
38
test_problems/diamondSurf_dupl/runtest
Executable file
@@ -0,0 +1,38 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt diff_test.txt
|
||||
tname="diamondSurf_dupl"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./runDiamondDupl > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "runDiamond ($tname test) returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
|
||||
@@ -46,6 +46,7 @@ int main(int argc, char** argv)
|
||||
XML_Node* const xg = xc->findNameID("phase", "gas");
|
||||
ThermoPhase* gasTP = newPhase(*xg);
|
||||
size_t nsp = gasTP->nSpecies();
|
||||
cout.precision(4);
|
||||
cout << "Number of species = " << nsp << endl;
|
||||
|
||||
vector<ThermoPhase*> phaseList;
|
||||
|
||||
@@ -1,31 +1,31 @@
|
||||
Number of species = 6
|
||||
Number of reactions = 2
|
||||
fwd_rop[0] = 3.04665e+10
|
||||
fwd_rop[1] = 1.57504e-08
|
||||
0 H2 -1.10253e-08
|
||||
1 H 4.2653e+10
|
||||
fwd_rop[0] = 3.047e+10
|
||||
fwd_rop[1] = 1.575e-08
|
||||
0 H2 -1.103e-08
|
||||
1 H 4.265e+10
|
||||
2 O nil
|
||||
3 O2 6.09329e+09
|
||||
4 OH 1.82799e+10
|
||||
5 H2O -3.04665e+10
|
||||
3 O2 6.093e+09
|
||||
4 OH 1.828e+10
|
||||
5 H2O -3.047e+10
|
||||
Creation Rates:
|
||||
0 H2 0 0
|
||||
1 H 4.2653e+10 1.4
|
||||
1 H 4.265e+10 1.4
|
||||
2 O 0 0
|
||||
3 O2 6.09329e+09 0.2
|
||||
4 OH 1.82799e+10 0.6
|
||||
5 H2O 1.57504e-08 1
|
||||
3 O2 6.093e+09 0.2
|
||||
4 OH 1.828e+10 0.6
|
||||
5 H2O 1.575e-08 1
|
||||
Destruction Rates:
|
||||
0 H2 1.10253e-08 0.7
|
||||
0 H2 1.103e-08 0.7
|
||||
1 H 0 0
|
||||
2 O 0 0
|
||||
3 O2 3.15009e-09 0.2
|
||||
4 OH 9.45026e-09 0.6
|
||||
5 H2O 3.04665e+10 1
|
||||
3 O2 3.15e-09 0.2
|
||||
4 OH 9.45e-09 0.6
|
||||
5 H2O 3.047e+10 1
|
||||
kf[0] = 1e+13
|
||||
kf[1] = 39810.7
|
||||
equal numbers 0: 3.04665e+10 3.04665e+10
|
||||
equal numbers 1: 1.57504e-08 1.57504e-08
|
||||
equal numbers 1: 1.57505e-08 1.57505e-08
|
||||
Equilibrium constants for irreversible fractional rxns:
|
||||
Kc[0] = 5.60014e-11
|
||||
Kc[1] = 62705
|
||||
|
||||
157
test_problems/fracCoeff/frac_blessed.xml
Normal file
157
test_problems/fracCoeff/frac_blessed.xml
Normal file
@@ -0,0 +1,157 @@
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase gas -->
|
||||
<phase dim="3" id="gas">
|
||||
<elementArray datasrc="elements.xml">O H </elementArray>
|
||||
<speciesArray datasrc="#species_data">H2 H O O2 OH H2O </speciesArray>
|
||||
<reactionArray datasrc="#reaction_data"/>
|
||||
<state>
|
||||
<temperature units="K">300.0</temperature>
|
||||
<pressure units="Pa">101325.0</pressure>
|
||||
</state>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="None"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species H2 -->
|
||||
<species name="H2">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<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>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
|
||||
2.002553760E-14, -9.501589220E+02, -3.205023310E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H -->
|
||||
<species name="H">
|
||||
<atomArray>H:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
|
||||
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
|
||||
4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species O -->
|
||||
<species name="O">
|
||||
<atomArray>O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
|
||||
2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
|
||||
1.228336910E-15, 2.921757910E+04, 4.784338640E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species O2 -->
|
||||
<species name="O2">
|
||||
<atomArray>O:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
|
||||
3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
|
||||
-2.167177940E-14, -1.088457720E+03, 5.453231290E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species OH -->
|
||||
<species name="OH">
|
||||
<atomArray>H:1 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
|
||||
1.364114700E-12, 3.615080560E+03, -1.039254580E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
|
||||
1.174123760E-14, 3.858657000E+03, 4.476696100E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H2O -->
|
||||
<species name="H2O">
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
|
||||
1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
|
||||
1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction reversible="no" id="0001">
|
||||
<equation>H2O =] 1.4 H + 0.6 OH + 0.2 O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+13</A>
|
||||
<b>0.0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O:1.0</reactants>
|
||||
<products>H:1.3999999999999999 O2:0.20000000000000001 OH:0.59999999999999998</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction reversible="no" id="0002">
|
||||
<equation>0.7 H2 + 0.6 OH + 0.2 O2 =] H2O</equation>
|
||||
<order species="H2">0.80000000000000004</order>
|
||||
<order species="O2">1.0</order>
|
||||
<order species="OH">2.0</order>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.981072E+04</A>
|
||||
<b>0.0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:0.69999999999999996 O2:0.20000000000000001 OH:0.59999999999999998</reactants>
|
||||
<products>H2O:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
47
test_problems/fracCoeff/runtest
Executable file
47
test_problems/fracCoeff/runtest
Executable file
@@ -0,0 +1,47 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="0"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./fracCoeff > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="1"
|
||||
echo "fracCoeff returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt frac_blessed.out > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on fracCoeff test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on fracCoeff test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="1"
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh frac.xml > fraca.xml
|
||||
diff -w fraca.xml frac_blessed.xml > xml_diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on fracCoeff.xml test"
|
||||
else
|
||||
echo "unsuccessful diff comparison on fracCoeff.xml test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="1"
|
||||
fi
|
||||
|
||||
|
||||
exit $temp_success
|
||||
@@ -152,7 +152,7 @@ int main(int argc, char** argv)
|
||||
printf(" Dump of the mixture Diffusivities:\n");
|
||||
for (size_t k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), mixDiffs[k]);
|
||||
printf(" %15s %13.2g\n", sss.c_str(), mixDiffs[k]);
|
||||
}
|
||||
|
||||
vector_fp specVisc(nsp, 0.0);
|
||||
@@ -160,7 +160,7 @@ int main(int argc, char** argv)
|
||||
printf(" Dump of the species viscosities:\n");
|
||||
for (size_t k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), specVisc[k]);
|
||||
printf(" %15s %13.4g\n", sss.c_str(), specVisc[k]);
|
||||
}
|
||||
|
||||
vector_fp thermDiff(nsp, 0.0);
|
||||
@@ -169,7 +169,7 @@ int main(int argc, char** argv)
|
||||
for (size_t k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
double ddd = cutoff(thermDiff[k]);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), ddd);
|
||||
printf(" %15s %13.4g\n", sss.c_str(), ddd);
|
||||
}
|
||||
|
||||
printf("Viscosity and thermal Cond vs. T\n");
|
||||
@@ -178,7 +178,7 @@ int main(int argc, char** argv)
|
||||
g.setState_TPX(T1, pres, DATA_PTR(Xset));
|
||||
double visc = tran->viscosity();
|
||||
double cond = tran->thermalConductivity();
|
||||
printf(" %13g %13.5g %13.5g\n", T1, visc, cond);
|
||||
printf(" %13g %13.4g %13.4g\n", T1, visc, cond);
|
||||
}
|
||||
|
||||
g.setState_TPX(T1, pres, DATA_PTR(Xset));
|
||||
@@ -189,7 +189,7 @@ int main(int argc, char** argv)
|
||||
tranMix->getBinaryDiffCoeffs(nsp, Bdiff.ptrColumn(0));
|
||||
for (size_t k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
|
||||
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), Bdiff(0,k), Bdiff(k,0));
|
||||
}
|
||||
|
||||
vector_fp specMob(nsp, 0.0);
|
||||
@@ -198,7 +198,7 @@ int main(int argc, char** argv)
|
||||
printf(" Dump of the species mobilities:\n");
|
||||
for (size_t k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" %15s %13.5g\n", sss.c_str(), specMob[k]);
|
||||
printf(" %15s %13.4g\n", sss.c_str(), specMob[k]);
|
||||
}
|
||||
|
||||
Array2D fluxes(nsp, 2, 0.0);
|
||||
@@ -227,12 +227,12 @@ int main(int argc, char** argv)
|
||||
// Make sure roundoff error doesn't interfere with the printout.
|
||||
// these should be zero.
|
||||
if (fabs(sum1) * 1.0E14 > max1) {
|
||||
printf("sum in x direction = %13.5g\n", sum1);
|
||||
printf("sum in x direction = %13.4g\n", sum1);
|
||||
} else {
|
||||
printf("sum in x direction = 0\n");
|
||||
}
|
||||
if (fabs(sum2) * 1.0E14 > max2) {
|
||||
printf("sum in y direction = %13.5g\n", sum1);
|
||||
printf("sum in y direction = %13.4g\n", sum1);
|
||||
} else {
|
||||
printf("sum in y direction = 0\n");
|
||||
}
|
||||
@@ -243,7 +243,7 @@ int main(int argc, char** argv)
|
||||
tranMix->getMultiDiffCoeffs(nsp, MDdiff.ptrColumn(0));
|
||||
for (size_t k = 0; k < nsp; k++) {
|
||||
string sss = g.speciesName(k);
|
||||
printf(" H2 - %15s %13.5g %13.5g\n", sss.c_str(), MDdiff(0,k), MDdiff(k,0));
|
||||
printf(" H2 - %15s %13.4g %13.4g\n", sss.c_str(), MDdiff(0,k), MDdiff(k,0));
|
||||
}
|
||||
|
||||
} catch (CanteraError& err) {
|
||||
|
||||
@@ -1,118 +1,118 @@
|
||||
Dump of the mixture Diffusivities:
|
||||
H2 0.0016117
|
||||
H 0.0022586
|
||||
O 0.00064032
|
||||
O2 0.00042264
|
||||
OH 0.00062946
|
||||
H2O 0.00055526
|
||||
HO2 0.00042019
|
||||
H2O2 0.00041763
|
||||
C 0.00059188
|
||||
CH 0.00068026
|
||||
CH2 0.0004608
|
||||
CH2(S) 0.0004608
|
||||
CH3 0.00045156
|
||||
CH4 0.00044985
|
||||
CO 0.00040272
|
||||
CO2 0.0003319
|
||||
HCO 0.00036192
|
||||
CH2O 0.00035926
|
||||
CH2OH 0.00035027
|
||||
CH3O 0.00035027
|
||||
CH3OH 0.00035149
|
||||
C2H 0.0003524
|
||||
C2H2 0.00034919
|
||||
C2H3 0.00034618
|
||||
C2H4 0.00034633
|
||||
C2H5 0.00031771
|
||||
C2H6 0.00031538
|
||||
HCCO 0.00053082
|
||||
CH2CO 0.00030634
|
||||
HCCOH 0.00030634
|
||||
N 0.00056491
|
||||
NH 0.00067404
|
||||
NH2 0.00066041
|
||||
NH3 0.00050222
|
||||
NNH 0.00040495
|
||||
NO 0.00041226
|
||||
NO2 0.00037026
|
||||
N2O 0.00033509
|
||||
HNO 0.00041903
|
||||
CN 0.00040648
|
||||
HCN 0.00035852
|
||||
H2CN 0.00035559
|
||||
HCNN 0.00053081
|
||||
HCNO 0.00033642
|
||||
HOCN 0.00033642
|
||||
HNCO 0.00033642
|
||||
NCO 0.00033783
|
||||
N2 0.00039204
|
||||
AR 0.00041248
|
||||
C3H7 0.00024676
|
||||
C3H8 0.00024577
|
||||
CH2CHO 0.00030507
|
||||
CH3CHO 0.00030384
|
||||
H2 0.0016
|
||||
H 0.0023
|
||||
O 0.00064
|
||||
O2 0.00042
|
||||
OH 0.00063
|
||||
H2O 0.00056
|
||||
HO2 0.00042
|
||||
H2O2 0.00042
|
||||
C 0.00059
|
||||
CH 0.00068
|
||||
CH2 0.00046
|
||||
CH2(S) 0.00046
|
||||
CH3 0.00045
|
||||
CH4 0.00045
|
||||
CO 0.0004
|
||||
CO2 0.00033
|
||||
HCO 0.00036
|
||||
CH2O 0.00036
|
||||
CH2OH 0.00035
|
||||
CH3O 0.00035
|
||||
CH3OH 0.00035
|
||||
C2H 0.00035
|
||||
C2H2 0.00035
|
||||
C2H3 0.00035
|
||||
C2H4 0.00035
|
||||
C2H5 0.00032
|
||||
C2H6 0.00032
|
||||
HCCO 0.00053
|
||||
CH2CO 0.00031
|
||||
HCCOH 0.00031
|
||||
N 0.00056
|
||||
NH 0.00067
|
||||
NH2 0.00066
|
||||
NH3 0.0005
|
||||
NNH 0.0004
|
||||
NO 0.00041
|
||||
NO2 0.00037
|
||||
N2O 0.00034
|
||||
HNO 0.00042
|
||||
CN 0.00041
|
||||
HCN 0.00036
|
||||
H2CN 0.00036
|
||||
HCNN 0.00053
|
||||
HCNO 0.00034
|
||||
HOCN 0.00034
|
||||
HNCO 0.00034
|
||||
NCO 0.00034
|
||||
N2 0.00039
|
||||
AR 0.00041
|
||||
C3H7 0.00025
|
||||
C3H8 0.00025
|
||||
CH2CHO 0.00031
|
||||
CH3CHO 0.0003
|
||||
Dump of the species viscosities:
|
||||
H2 2.5558e-05
|
||||
H2 2.556e-05
|
||||
H 3.012e-05
|
||||
O 7.2846e-05
|
||||
O 7.285e-05
|
||||
O2 6.232e-05
|
||||
OH 7.5106e-05
|
||||
H2O 5.3252e-05
|
||||
HO2 6.3294e-05
|
||||
H2O2 6.4253e-05
|
||||
C 4.4565e-05
|
||||
CH 6.5712e-05
|
||||
CH2 3.2735e-05
|
||||
CH2(S) 3.2735e-05
|
||||
CH3 3.3891e-05
|
||||
CH4 3.6048e-05
|
||||
OH 7.511e-05
|
||||
H2O 5.325e-05
|
||||
HO2 6.329e-05
|
||||
H2O2 6.425e-05
|
||||
C 4.457e-05
|
||||
CH 6.571e-05
|
||||
CH2 3.273e-05
|
||||
CH2(S) 3.273e-05
|
||||
CH3 3.389e-05
|
||||
CH4 3.605e-05
|
||||
CO 5.31e-05
|
||||
CO2 5.4383e-05
|
||||
HCO 4.1657e-05
|
||||
CH2O 4.2374e-05
|
||||
CH2OH 4.1945e-05
|
||||
CH3O 4.1945e-05
|
||||
CH3OH 4.3184e-05
|
||||
C2H 3.5412e-05
|
||||
C2H2 3.6118e-05
|
||||
C2H3 3.6811e-05
|
||||
C2H4 3.7975e-05
|
||||
C2H5 3.3591e-05
|
||||
C2H6 3.4169e-05
|
||||
HCCO 0.00012854
|
||||
CH2CO 4.2391e-05
|
||||
HCCOH 4.2391e-05
|
||||
N 4.8126e-05
|
||||
NH 7.5995e-05
|
||||
NH2 7.8505e-05
|
||||
NH3 4.7175e-05
|
||||
NNH 5.2243e-05
|
||||
NO 5.5922e-05
|
||||
CO2 5.438e-05
|
||||
HCO 4.166e-05
|
||||
CH2O 4.237e-05
|
||||
CH2OH 4.194e-05
|
||||
CH3O 4.194e-05
|
||||
CH3OH 4.318e-05
|
||||
C2H 3.541e-05
|
||||
C2H2 3.612e-05
|
||||
C2H3 3.681e-05
|
||||
C2H4 3.798e-05
|
||||
C2H5 3.359e-05
|
||||
C2H6 3.417e-05
|
||||
HCCO 0.0001285
|
||||
CH2CO 4.239e-05
|
||||
HCCOH 4.239e-05
|
||||
N 4.813e-05
|
||||
NH 7.6e-05
|
||||
NH2 7.85e-05
|
||||
NH3 4.717e-05
|
||||
NNH 5.224e-05
|
||||
NO 5.592e-05
|
||||
NO2 6.636e-05
|
||||
N2O 5.2858e-05
|
||||
HNO 5.9564e-05
|
||||
CN 4.7597e-05
|
||||
HCN 3.7899e-05
|
||||
N2O 5.286e-05
|
||||
HNO 5.956e-05
|
||||
CN 4.76e-05
|
||||
HCN 3.79e-05
|
||||
H2CN 3.86e-05
|
||||
HCNN 0.00012855
|
||||
HCNO 5.2262e-05
|
||||
HOCN 5.2262e-05
|
||||
HNCO 5.2262e-05
|
||||
NCO 5.1646e-05
|
||||
N2 5.4033e-05
|
||||
AR 7.2525e-05
|
||||
C3H7 3.0191e-05
|
||||
C3H8 3.0542e-05
|
||||
CH2CHO 4.2896e-05
|
||||
CH3CHO 4.3395e-05
|
||||
HCNN 0.0001285
|
||||
HCNO 5.226e-05
|
||||
HOCN 5.226e-05
|
||||
HNCO 5.226e-05
|
||||
NCO 5.165e-05
|
||||
N2 5.403e-05
|
||||
AR 7.253e-05
|
||||
C3H7 3.019e-05
|
||||
C3H8 3.054e-05
|
||||
CH2CHO 4.29e-05
|
||||
CH3CHO 4.34e-05
|
||||
Dump of the Thermal Diffusivities :
|
||||
H2 -1.7503e-06
|
||||
H -5.7989e-10
|
||||
O -1.0369e-14
|
||||
O2 2.9826e-15
|
||||
OH -2.8782e-11
|
||||
H2O -8.6999e-07
|
||||
H2 -1.75e-06
|
||||
H -5.799e-10
|
||||
O -1.037e-14
|
||||
O2 2.983e-15
|
||||
OH -2.878e-11
|
||||
H2O -8.7e-07
|
||||
HO2 0
|
||||
H2O2 0
|
||||
C 0
|
||||
@@ -120,10 +120,10 @@
|
||||
CH2 0
|
||||
CH2(S) 0
|
||||
CH3 0
|
||||
CH4 -3.2329e-14
|
||||
CO 7.5984e-07
|
||||
CO2 7.0425e-07
|
||||
HCO 7.2002e-14
|
||||
CH4 -3.233e-14
|
||||
CO 7.598e-07
|
||||
CO2 7.042e-07
|
||||
HCO 7.2e-14
|
||||
CH2O 1.206e-13
|
||||
CH2OH 0
|
||||
CH3O 0
|
||||
@@ -139,92 +139,92 @@
|
||||
HCCOH 0
|
||||
N 0
|
||||
NH 0
|
||||
NH2 -2.0983e-14
|
||||
NH2 -2.098e-14
|
||||
NH3 -1.208e-11
|
||||
NNH 0
|
||||
NO 5.2094e-13
|
||||
NO 5.209e-13
|
||||
NO2 0
|
||||
N2O 0
|
||||
HNO 0
|
||||
CN 0
|
||||
HCN 6.0686e-13
|
||||
HCN 6.069e-13
|
||||
H2CN 0
|
||||
HCNN 0
|
||||
HCNO 0
|
||||
HOCN 0
|
||||
HNCO 8.851e-13
|
||||
NCO 0
|
||||
N2 1.1568e-06
|
||||
N2 1.157e-06
|
||||
AR 0
|
||||
C3H7 0
|
||||
C3H8 0
|
||||
CH2CHO 0
|
||||
CH3CHO 0
|
||||
Viscosity and thermal Cond vs. T
|
||||
400 1.9759e-05 0.063366
|
||||
500 2.3573e-05 0.075886
|
||||
600 2.7136e-05 0.087831
|
||||
700 3.0495e-05 0.099704
|
||||
800 3.3685e-05 0.11176
|
||||
900 3.6732e-05 0.12387
|
||||
1000 3.9656e-05 0.13543
|
||||
1100 4.2474e-05 0.14732
|
||||
1200 4.5198e-05 0.15911
|
||||
1300 4.7839e-05 0.17079
|
||||
400 1.976e-05 0.06337
|
||||
500 2.357e-05 0.07589
|
||||
600 2.714e-05 0.08783
|
||||
700 3.049e-05 0.0997
|
||||
800 3.368e-05 0.1118
|
||||
900 3.673e-05 0.1239
|
||||
1000 3.966e-05 0.1354
|
||||
1100 4.247e-05 0.1473
|
||||
1200 4.52e-05 0.1591
|
||||
1300 4.784e-05 0.1708
|
||||
Binary Diffusion Coefficients H2 vs species
|
||||
H2 - H2 0.0016879 0.0016879
|
||||
H2 - H 0.0025721 0.0025721
|
||||
H2 - O 0.0012683 0.0012683
|
||||
H2 - O2 0.00095123 0.00095123
|
||||
H2 - OH 0.0012641 0.0012641
|
||||
H2 - H2O 0.0011339 0.0011339
|
||||
H2 - HO2 0.00095037 0.00095037
|
||||
H2 - H2O2 0.00094956 0.00094956
|
||||
H2 - C 0.0010829 0.0010829
|
||||
H2 - CH 0.0012845 0.0012845
|
||||
H2 - CH2 0.00086916 0.00086916
|
||||
H2 - CH2(S) 0.00086916 0.00086916
|
||||
H2 - CH3 0.00086549 0.00086549
|
||||
H2 - H2 0.001688 0.001688
|
||||
H2 - H 0.002572 0.002572
|
||||
H2 - O 0.001268 0.001268
|
||||
H2 - O2 0.0009512 0.0009512
|
||||
H2 - OH 0.001264 0.001264
|
||||
H2 - H2O 0.001134 0.001134
|
||||
H2 - HO2 0.0009504 0.0009504
|
||||
H2 - H2O2 0.0009496 0.0009496
|
||||
H2 - C 0.001083 0.001083
|
||||
H2 - CH 0.001284 0.001284
|
||||
H2 - CH2 0.0008692 0.0008692
|
||||
H2 - CH2(S) 0.0008692 0.0008692
|
||||
H2 - CH3 0.0008655 0.0008655
|
||||
H2 - CH4 0.0008765 0.0008765
|
||||
H2 - CO 0.00090717 0.00090717
|
||||
H2 - CO2 0.00080661 0.00080661
|
||||
H2 - HCO 0.00080995 0.00080995
|
||||
H2 - CH2O 0.00080907 0.00080907
|
||||
H2 - CH2OH 0.00079571 0.00079571
|
||||
H2 - CH3O 0.00079571 0.00079571
|
||||
H2 - CH3OH 0.00079986 0.00079986
|
||||
H2 - C2H 0.00075165 0.00075165
|
||||
H2 - C2H2 0.00075057 0.00075057
|
||||
H2 - C2H3 0.00074956 0.00074956
|
||||
H2 - C2H4 0.00075894 0.00075894
|
||||
H2 - C2H5 0.00069633 0.00069633
|
||||
H2 - C2H6 0.00069557 0.00069557
|
||||
H2 - HCCO 0.0012756 0.0012756
|
||||
H2 - CH2CO 0.00072381 0.00072381
|
||||
H2 - HCCOH 0.00072381 0.00072381
|
||||
H2 - N 0.0010717 0.0010717
|
||||
H2 - NH 0.0013191 0.0013191
|
||||
H2 - NH2 0.0013142 0.0013142
|
||||
H2 - CO 0.0009072 0.0009072
|
||||
H2 - CO2 0.0008066 0.0008066
|
||||
H2 - HCO 0.00081 0.00081
|
||||
H2 - CH2O 0.0008091 0.0008091
|
||||
H2 - CH2OH 0.0007957 0.0007957
|
||||
H2 - CH3O 0.0007957 0.0007957
|
||||
H2 - CH3OH 0.0007999 0.0007999
|
||||
H2 - C2H 0.0007517 0.0007517
|
||||
H2 - C2H2 0.0007506 0.0007506
|
||||
H2 - C2H3 0.0007496 0.0007496
|
||||
H2 - C2H4 0.0007589 0.0007589
|
||||
H2 - C2H5 0.0006963 0.0006963
|
||||
H2 - C2H6 0.0006956 0.0006956
|
||||
H2 - HCCO 0.001276 0.001276
|
||||
H2 - CH2CO 0.0007238 0.0007238
|
||||
H2 - HCCOH 0.0007238 0.0007238
|
||||
H2 - N 0.001072 0.001072
|
||||
H2 - NH 0.001319 0.001319
|
||||
H2 - NH2 0.001314 0.001314
|
||||
H2 - NH3 0.001032 0.001032
|
||||
H2 - NNH 0.00088778 0.00088778
|
||||
H2 - NO 0.00091388 0.00091388
|
||||
H2 - NO2 0.00088641 0.00088641
|
||||
H2 - N2O 0.00079306 0.00079306
|
||||
H2 - HNO 0.00093712 0.00093712
|
||||
H2 - CN 0.00087207 0.00087207
|
||||
H2 - HCN 0.00079297 0.00079297
|
||||
H2 - H2CN 0.00079198 0.00079198
|
||||
H2 - HCNN 0.0012756 0.0012756
|
||||
H2 - HCNO 0.00079346 0.00079346
|
||||
H2 - HOCN 0.00079346 0.00079346
|
||||
H2 - HNCO 0.00079346 0.00079346
|
||||
H2 - NCO 0.00079388 0.00079388
|
||||
H2 - N2 0.00091593 0.00091593
|
||||
H2 - AR 0.00096701 0.00096701
|
||||
H2 - C3H7 0.00057286 0.00057286
|
||||
H2 - C3H8 0.00057256 0.00057256
|
||||
H2 - CH2CHO 0.00072342 0.00072342
|
||||
H2 - CH3CHO 0.00072305 0.00072305
|
||||
H2 - NNH 0.0008878 0.0008878
|
||||
H2 - NO 0.0009139 0.0009139
|
||||
H2 - NO2 0.0008864 0.0008864
|
||||
H2 - N2O 0.0007931 0.0007931
|
||||
H2 - HNO 0.0009371 0.0009371
|
||||
H2 - CN 0.0008721 0.0008721
|
||||
H2 - HCN 0.000793 0.000793
|
||||
H2 - H2CN 0.000792 0.000792
|
||||
H2 - HCNN 0.001276 0.001276
|
||||
H2 - HCNO 0.0007935 0.0007935
|
||||
H2 - HOCN 0.0007935 0.0007935
|
||||
H2 - HNCO 0.0007935 0.0007935
|
||||
H2 - NCO 0.0007939 0.0007939
|
||||
H2 - N2 0.0009159 0.0009159
|
||||
H2 - AR 0.000967 0.000967
|
||||
H2 - C3H7 0.0005729 0.0005729
|
||||
H2 - C3H8 0.0005726 0.0005726
|
||||
H2 - CH2CHO 0.0007234 0.0007234
|
||||
H2 - CH3CHO 0.000723 0.000723
|
||||
Dump of the species mobilities:
|
||||
H2 0
|
||||
H 0
|
||||
@@ -337,55 +337,55 @@ sum in x direction = 0
|
||||
sum in y direction = 0
|
||||
Multicomponent Diffusion Coefficients H2 vs species
|
||||
H2 - H2 0 0
|
||||
H2 - H 0.020703 0.017382
|
||||
H2 - O 0.0015341 0.004933
|
||||
H2 - O2 0.00079887 0.0032535
|
||||
H2 - OH 0.0014511 0.0048493
|
||||
H2 - H2O 0.0013647 0.0036314
|
||||
H2 - HO2 0.00077706 0.0032354
|
||||
H2 - H2O2 0.0007565 0.0032157
|
||||
H2 - C 0.0019692 0.0045605
|
||||
H2 - CH 0.0018524 0.0052407
|
||||
H2 - CH2 0.0016827 0.0035457
|
||||
H2 - CH2(S) 0.0016827 0.0035457
|
||||
H2 - CH3 0.0015775 0.0034746
|
||||
H2 - CH4 0.0014868 0.0034605
|
||||
H2 - CO 0.00089568 0.0025486
|
||||
H2 - CO2 0.00059045 0.0024497
|
||||
H2 - HCO 0.00085824 0.0027701
|
||||
H2 - CH2O 0.00083193 0.0027497
|
||||
H2 - CH2OH 0.00080603 0.0026796
|
||||
H2 - CH3O 0.00080603 0.0026796
|
||||
H2 - CH3OH 0.00078349 0.0026908
|
||||
H2 - C2H 0.00097607 0.0027085
|
||||
H2 - C2H2 0.00094124 0.0026838
|
||||
H2 - C2H3 0.00090895 0.0026607
|
||||
H2 - C2H4 0.00088002 0.0026588
|
||||
H2 - C2H5 0.00084597 0.0024401
|
||||
H2 - C2H6 0.00081988 0.0024223
|
||||
H2 - HCCO 0.00066948 0.0040843
|
||||
H2 - CH2CO 0.00060737 0.0023465
|
||||
H2 - HCCOH 0.00060737 0.0023465
|
||||
H2 - N 0.0017083 0.0043527
|
||||
H2 - NH 0.0016308 0.0051928
|
||||
H2 - NH2 0.0015371 0.0050838
|
||||
H2 - NH3 0.0014256 0.0038362
|
||||
H2 - NNH 0.00086567 0.0031201
|
||||
H2 - NO 0.00084253 0.0031742
|
||||
H2 - NO2 0.0005749 0.0028463
|
||||
H2 - N2O 0.00058929 0.0025745
|
||||
H2 - HNO 0.00082014 0.0032259
|
||||
H2 - CN 0.00095393 0.0031317
|
||||
H2 - HCN 0.00091411 0.0027416
|
||||
H2 - H2CN 0.00088394 0.0027192
|
||||
H2 - HCNN 0.00066944 0.0040842
|
||||
H2 - HCNO 0.00060129 0.0025847
|
||||
H2 - HOCN 0.00060129 0.0025847
|
||||
H2 - HNCO 0.00060129 0.0025847
|
||||
H2 - NCO 0.0006141 0.0025956
|
||||
H2 - N2 0.00089645 0.0021797
|
||||
H2 - AR 0.00065799 0.0031743
|
||||
H2 - C3H7 0.0005806 0.0018947
|
||||
H2 - C3H8 0.00056849 0.0018871
|
||||
H2 - CH2CHO 0.00059459 0.0023367
|
||||
H2 - CH3CHO 0.00058238 0.0023274
|
||||
H2 - H 0.0207 0.01738
|
||||
H2 - O 0.001534 0.004933
|
||||
H2 - O2 0.0007989 0.003254
|
||||
H2 - OH 0.001451 0.004849
|
||||
H2 - H2O 0.001365 0.003631
|
||||
H2 - HO2 0.0007771 0.003235
|
||||
H2 - H2O2 0.0007565 0.003216
|
||||
H2 - C 0.001969 0.00456
|
||||
H2 - CH 0.001852 0.005241
|
||||
H2 - CH2 0.001683 0.003546
|
||||
H2 - CH2(S) 0.001683 0.003546
|
||||
H2 - CH3 0.001577 0.003475
|
||||
H2 - CH4 0.001487 0.00346
|
||||
H2 - CO 0.0008957 0.002549
|
||||
H2 - CO2 0.0005904 0.00245
|
||||
H2 - HCO 0.0008582 0.00277
|
||||
H2 - CH2O 0.0008319 0.00275
|
||||
H2 - CH2OH 0.000806 0.00268
|
||||
H2 - CH3O 0.000806 0.00268
|
||||
H2 - CH3OH 0.0007835 0.002691
|
||||
H2 - C2H 0.0009761 0.002708
|
||||
H2 - C2H2 0.0009412 0.002684
|
||||
H2 - C2H3 0.000909 0.002661
|
||||
H2 - C2H4 0.00088 0.002659
|
||||
H2 - C2H5 0.000846 0.00244
|
||||
H2 - C2H6 0.0008199 0.002422
|
||||
H2 - HCCO 0.0006695 0.004084
|
||||
H2 - CH2CO 0.0006074 0.002347
|
||||
H2 - HCCOH 0.0006074 0.002347
|
||||
H2 - N 0.001708 0.004353
|
||||
H2 - NH 0.001631 0.005193
|
||||
H2 - NH2 0.001537 0.005084
|
||||
H2 - NH3 0.001426 0.003836
|
||||
H2 - NNH 0.0008657 0.00312
|
||||
H2 - NO 0.0008425 0.003174
|
||||
H2 - NO2 0.0005749 0.002846
|
||||
H2 - N2O 0.0005893 0.002575
|
||||
H2 - HNO 0.0008201 0.003226
|
||||
H2 - CN 0.0009539 0.003132
|
||||
H2 - HCN 0.0009141 0.002742
|
||||
H2 - H2CN 0.0008839 0.002719
|
||||
H2 - HCNN 0.0006694 0.004084
|
||||
H2 - HCNO 0.0006013 0.002585
|
||||
H2 - HOCN 0.0006013 0.002585
|
||||
H2 - HNCO 0.0006013 0.002585
|
||||
H2 - NCO 0.0006141 0.002596
|
||||
H2 - N2 0.0008964 0.00218
|
||||
H2 - AR 0.000658 0.003174
|
||||
H2 - C3H7 0.0005806 0.001895
|
||||
H2 - C3H8 0.0005685 0.001887
|
||||
H2 - CH2CHO 0.0005946 0.002337
|
||||
H2 - CH3CHO 0.0005824 0.002327
|
||||
|
||||
37
test_problems/multiGasTransport/runtest
Executable file
37
test_problems/multiGasTransport/runtest
Executable file
@@ -0,0 +1,37 @@
|
||||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
|
||||
temp_success="1"
|
||||
/bin/rm -f output.txt outputa.txt
|
||||
tname="multiGasTransport"
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
|
||||
|
||||
CANTERA_BIN=${CANTERA_BIN:=../../bin}
|
||||
./multiGasTransport > output.txt
|
||||
retnStat=$?
|
||||
if [ $retnStat != "0" ]
|
||||
then
|
||||
temp_success="0"
|
||||
echo "$tname ($tname test) returned with bad status, $retnStat, check output"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
../../bin/exp3to2.sh output.txt > outputa.txt
|
||||
diff -w outputa.txt output_blessed.txt > diff_test.out
|
||||
retnStat=$?
|
||||
if [ $retnStat = "0" ]
|
||||
then
|
||||
echo "successful diff comparison on $tname test"
|
||||
exit 0
|
||||
else
|
||||
echo "unsuccessful diff comparison on $tname test"
|
||||
echo "FAILED" > csvCode.txt
|
||||
temp_success="0"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
Reference in New Issue
Block a user