From 73c9aa1e611f76493a0ee965b53df68aef591d8f Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sat, 20 Jun 2020 19:07:03 -0400 Subject: [PATCH 01/19] [Test] Add regression test using C++ flamespeed sample Add optional command line arguments to the sample so that it can produce stable output. --- samples/cxx/flamespeed/flamespeed.cpp | 26 +- .../cxx/flamespeed/flamespeed_blessed_0.csv | 69 -- samples/cxx/flamespeed/output_0_blessed.txt | 731 ------------------ samples/cxx/flamespeed/phi_input.txt | 2 - test_problems/.gitignore | 1 + test_problems/SConscript | 6 + .../cxx_samples/cxx_flamespeed_blessed.txt | 161 ++++ .../cxx_samples/flamespeed_blessed.csv | 8 + 8 files changed, 194 insertions(+), 810 deletions(-) delete mode 100644 samples/cxx/flamespeed/flamespeed_blessed_0.csv delete mode 100644 samples/cxx/flamespeed/output_0_blessed.txt delete mode 100644 samples/cxx/flamespeed/phi_input.txt create mode 100644 test_problems/cxx_samples/cxx_flamespeed_blessed.txt create mode 100644 test_problems/cxx_samples/flamespeed_blessed.csv diff --git a/samples/cxx/flamespeed/flamespeed.cpp b/samples/cxx/flamespeed/flamespeed.cpp index 4e23fc69950..962756d0ba6 100644 --- a/samples/cxx/flamespeed/flamespeed.cpp +++ b/samples/cxx/flamespeed/flamespeed.cpp @@ -1,6 +1,7 @@ /*! * @file flamespeed.cpp * C++ demo program to compute flame speeds using GRI-Mech. + * Usage: flamespeed [equivalence_ratio] [refine_grid] [loglevel] */ #include "cantera/oneD/Sim1D.h" @@ -13,7 +14,7 @@ using namespace Cantera; using fmt::print; -int flamespeed(double phi) +int flamespeed(double phi, bool refine_grid, int loglevel) { try { auto sol = newSolution("gri30.yaml", "gri30", "None"); @@ -123,8 +124,6 @@ int flamespeed(double phi) flame.setRefineCriteria(flowdomain,ratio,slope,curve); - int loglevel=1; - // Solve freely propagating flame // Linearly interpolate to find location where this temperature would @@ -132,7 +131,6 @@ int flamespeed(double phi) // remainder of calculation. flame.setFixedTemperature(0.5 * (temp + Tad)); flow.solveEnergyEqn(); - bool refine_grid = true; flame.solve(loglevel,refine_grid); double flameSpeed_mix = flame.value(flowdomain, @@ -190,10 +188,22 @@ int flamespeed(double phi) return 0; } -int main() +int main(int argc, char** argv) { double phi; - print("Enter phi: "); - std::cin >> phi; - return flamespeed(phi); + int loglevel = 1; + bool refine_grid = true; + if (argc >= 2) { + phi = fpValue(argv[1]); + } else { + print("Enter phi: "); + std::cin >> phi; + } + if (argc >= 3) { + refine_grid = bool(intValue(argv[2])); + } + if (argc >= 4) { + loglevel = intValue(argv[3]); + } + return flamespeed(phi, refine_grid, loglevel); } diff --git a/samples/cxx/flamespeed/flamespeed_blessed_0.csv b/samples/cxx/flamespeed/flamespeed_blessed_0.csv deleted file mode 100644 index 4f6b9bcde3c..00000000000 --- a/samples/cxx/flamespeed/flamespeed_blessed_0.csv +++ /dev/null @@ -1,69 +0,0 @@ - Grid, Temperature, Uvec, CO, CO2 - 0.000e+00, 3.000e+02, 3.516e-01, 4.128e-11, 2.311e-12 - 1.202e-03, 3.000e+02, 3.516e-01, 8.802e-10, 6.402e-11 - 2.404e-03, 3.000e+02, 3.516e-01, 1.877e-08, 1.771e-09 - 3.005e-03, 3.000e+02, 3.517e-01, 1.640e-07, 1.969e-08 - 3.606e-03, 3.001e+02, 3.519e-01, 1.785e-06, 2.764e-07 - 3.907e-03, 3.005e+02, 3.525e-01, 8.762e-06, 1.686e-06 - 4.057e-03, 3.015e+02, 3.538e-01, 2.548e-05, 5.897e-06 - 4.207e-03, 3.046e+02, 3.577e-01, 8.402e-05, 2.392e-05 - 4.358e-03, 3.147e+02, 3.702e-01, 2.839e-04, 9.894e-05 - 4.433e-03, 3.280e+02, 3.863e-01, 5.577e-04, 2.218e-04 - 4.508e-03, 3.547e+02, 4.184e-01, 1.118e-03, 5.131e-04 - 4.546e-03, 3.771e+02, 4.453e-01, 1.611e-03, 8.017e-04 - 4.583e-03, 4.087e+02, 4.834e-01, 2.319e-03, 1.256e-03 - 4.621e-03, 4.518e+02, 5.352e-01, 3.304e-03, 1.944e-03 - 4.640e-03, 4.786e+02, 5.674e-01, 3.945e-03, 2.421e-03 - 4.658e-03, 5.093e+02, 6.044e-01, 4.696e-03, 3.005e-03 - 4.677e-03, 5.441e+02, 6.463e-01, 5.566e-03, 3.711e-03 - 4.696e-03, 5.830e+02, 6.933e-01, 6.564e-03, 4.554e-03 - 4.715e-03, 6.261e+02, 7.453e-01, 7.697e-03, 5.549e-03 - 4.733e-03, 6.733e+02, 8.024e-01, 8.973e-03, 6.710e-03 - 4.752e-03, 7.245e+02, 8.644e-01, 1.040e-02, 8.052e-03 - 4.771e-03, 7.795e+02, 9.311e-01, 1.198e-02, 9.590e-03 - 4.790e-03, 8.381e+02, 1.002e+00, 1.371e-02, 1.134e-02 - 4.809e-03, 9.000e+02, 1.077e+00, 1.560e-02, 1.331e-02 - 4.832e-03, 9.831e+02, 1.178e+00, 1.821e-02, 1.613e-02 - 4.856e-03, 1.070e+03, 1.285e+00, 2.106e-02, 1.935e-02 - 4.868e-03, 1.115e+03, 1.339e+00, 2.258e-02, 2.115e-02 - 4.880e-03, 1.160e+03, 1.395e+00, 2.416e-02, 2.306e-02 - 4.892e-03, 1.206e+03, 1.451e+00, 2.577e-02, 2.509e-02 - 4.904e-03, 1.252e+03, 1.507e+00, 2.741e-02, 2.723e-02 - 4.928e-03, 1.343e+03, 1.618e+00, 3.065e-02, 3.177e-02 - 4.940e-03, 1.387e+03, 1.672e+00, 3.225e-02, 3.422e-02 - 4.952e-03, 1.430e+03, 1.725e+00, 3.378e-02, 3.677e-02 - 4.964e-03, 1.472e+03, 1.776e+00, 3.522e-02, 3.941e-02 - 4.976e-03, 1.511e+03, 1.824e+00, 3.652e-02, 4.212e-02 - 4.982e-03, 1.530e+03, 1.848e+00, 3.712e-02, 4.350e-02 - 4.988e-03, 1.548e+03, 1.870e+00, 3.767e-02, 4.491e-02 - 4.994e-03, 1.566e+03, 1.891e+00, 3.816e-02, 4.632e-02 - 5.000e-03, 1.583e+03, 1.912e+00, 3.861e-02, 4.774e-02 - 5.010e-03, 1.609e+03, 1.943e+00, 3.921e-02, 5.007e-02 - 5.020e-03, 1.633e+03, 1.973e+00, 3.965e-02, 5.242e-02 - 5.039e-03, 1.674e+03, 2.023e+00, 4.001e-02, 5.709e-02 - 5.059e-03, 1.708e+03, 2.063e+00, 3.971e-02, 6.170e-02 - 5.068e-03, 1.722e+03, 2.080e+00, 3.935e-02, 6.397e-02 - 5.078e-03, 1.735e+03, 2.095e+00, 3.886e-02, 6.620e-02 - 5.098e-03, 1.756e+03, 2.119e+00, 3.754e-02, 7.049e-02 - 5.117e-03, 1.772e+03, 2.137e+00, 3.594e-02, 7.453e-02 - 5.137e-03, 1.786e+03, 2.152e+00, 3.422e-02, 7.830e-02 - 5.156e-03, 1.797e+03, 2.164e+00, 3.247e-02, 8.178e-02 - 5.176e-03, 1.807e+03, 2.174e+00, 3.077e-02, 8.496e-02 - 5.195e-03, 1.816e+03, 2.183e+00, 2.918e-02, 8.785e-02 - 5.234e-03, 1.831e+03, 2.198e+00, 2.636e-02, 9.279e-02 - 5.312e-03, 1.858e+03, 2.225e+00, 2.220e-02, 9.988e-02 - 5.391e-03, 1.880e+03, 2.247e+00, 1.936e-02, 1.047e-01 - 5.469e-03, 1.899e+03, 2.267e+00, 1.738e-02, 1.080e-01 - 5.625e-03, 1.930e+03, 2.299e+00, 1.505e-02, 1.119e-01 - 5.781e-03, 1.955e+03, 2.325e+00, 1.358e-02, 1.143e-01 - 5.938e-03, 1.975e+03, 2.346e+00, 1.251e-02, 1.160e-01 - 6.250e-03, 2.005e+03, 2.378e+00, 1.101e-02, 1.184e-01 - 6.563e-03, 2.027e+03, 2.401e+00, 9.833e-03, 1.203e-01 - 6.875e-03, 2.044e+03, 2.419e+00, 8.868e-03, 1.218e-01 - 7.500e-03, 2.067e+03, 2.443e+00, 7.435e-03, 1.241e-01 - 8.750e-03, 2.093e+03, 2.469e+00, 5.697e-03, 1.269e-01 - 1.000e-02, 2.108e+03, 2.484e+00, 4.596e-03, 1.286e-01 - 1.250e-02, 2.123e+03, 2.499e+00, 3.508e-03, 1.303e-01 - 1.500e-02, 2.130e+03, 2.506e+00, 2.945e-03, 1.312e-01 - 2.000e-02, 2.136e+03, 2.511e+00, 2.552e-03, 1.318e-01 - 2.100e-02, 2.136e+03, 2.511e+00, 2.552e-03, 1.318e-01 diff --git a/samples/cxx/flamespeed/output_0_blessed.txt b/samples/cxx/flamespeed/output_0_blessed.txt deleted file mode 100644 index d70d9686b2e..00000000000 --- a/samples/cxx/flamespeed/output_0_blessed.txt +++ /dev/null @@ -1,731 +0,0 @@ -Enter phi: 0.9 2134.23 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Mass Flux: 0.3381 kg/m^2/s - Temperature: 300 K - Mass Fractions: - O2 0.2213 - CH4 0.04994 - N2 0.7288 - - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> flame <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - Pressure: 1.013e+05 Pa - -------------------------------------------------------------------------------- - z u V T lambda H2 -------------------------------------------------------------------------------- - 0 0.3 0 300 0 0 - 0.005 0.9257 0 923.9 0 2.318e-05 - 0.01 1.551 0 1548 0 4.636e-05 - 0.015 2.14 0 2134 0 6.815e-05 - 0.02 2.14 0 2134 0 6.815e-05 - 0.021 2.14 0 2134 0 6.815e-05 - -------------------------------------------------------------------------------- - z H O O2 OH H2O -------------------------------------------------------------------------------- - 0 0 0 0.2213 0 0 - 0.005 1.456e-06 4.686e-05 0.1533 0.0005612 0.03764 - 0.01 2.912e-06 9.373e-05 0.08523 0.001122 0.07527 - 0.015 4.281e-06 0.0001378 0.02128 0.00165 0.1106 - 0.02 4.281e-06 0.0001378 0.02128 0.00165 0.1106 - 0.021 4.281e-06 0.0001378 0.02128 0.00165 0.1106 - -------------------------------------------------------------------------------- - z HO2 H2O2 C CH CH2 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 4.024e-07 2.736e-08 6.16e-20 6.872e-21 1.799e-20 - 0.01 8.049e-07 5.472e-08 1.232e-19 1.374e-20 3.597e-20 - 0.015 1.183e-06 8.044e-08 1.811e-19 2.02e-20 5.288e-20 - 0.02 1.183e-06 8.044e-08 1.811e-19 2.02e-20 5.288e-20 - 0.021 1.183e-06 8.044e-08 1.811e-19 2.02e-20 5.288e-20 - -------------------------------------------------------------------------------- - z CH2(S) CH3 CH4 CO CO2 -------------------------------------------------------------------------------- - 0 0 0 0.04994 0 0 - 0.005 1.001e-21 1.1e-19 0.03296 0.0008027 0.04534 - 0.01 2.002e-21 2.199e-19 0.01597 0.001605 0.09068 - 0.015 2.943e-21 3.233e-19 1.425e-19 0.00236 0.1333 - 0.02 2.943e-21 3.233e-19 1.425e-19 0.00236 0.1333 - 0.021 2.943e-21 3.233e-19 1.425e-19 0.00236 0.1333 - -------------------------------------------------------------------------------- - z HCO CH2O CH2OH CH3O CH3OH -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 2.642e-11 3.291e-13 4.34e-19 6.461e-21 3.02e-20 - 0.01 5.285e-11 6.582e-13 8.68e-19 1.292e-20 6.041e-20 - 0.015 7.769e-11 9.676e-13 1.276e-18 1.9e-20 8.88e-20 - 0.02 7.769e-11 9.676e-13 1.276e-18 1.9e-20 8.88e-20 - 0.021 7.769e-11 9.676e-13 1.276e-18 1.9e-20 8.88e-20 - -------------------------------------------------------------------------------- - z C2H C2H2 C2H3 C2H4 C2H5 -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 1.529e-27 4.426e-25 1.529e-30 1.501e-30 7.417e-36 - 0.01 3.058e-27 8.853e-25 3.059e-30 3.002e-30 1.483e-35 - 0.015 4.495e-27 1.301e-24 4.496e-30 4.414e-30 2.181e-35 - 0.02 4.495e-27 1.301e-24 4.496e-30 4.414e-30 2.181e-35 - 0.021 4.495e-27 1.301e-24 4.496e-30 4.414e-30 2.181e-35 - -------------------------------------------------------------------------------- - z C2H6 HCCO CH2CO HCCOH N -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 4.541e-37 1.813e-22 2.109e-22 1.521e-25 8.132e-10 - 0.01 9.082e-37 3.626e-22 4.218e-22 3.042e-25 1.626e-09 - 0.015 1.335e-36 5.331e-22 6.2e-22 4.471e-25 2.391e-09 - 0.02 1.335e-36 5.331e-22 6.2e-22 4.471e-25 2.391e-09 - 0.021 1.335e-36 5.331e-22 6.2e-22 4.471e-25 2.391e-09 - -------------------------------------------------------------------------------- - z NH NH2 NH3 NNH NO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 9.786e-11 3.139e-11 8.488e-11 7.837e-11 0.001133 - 0.01 1.957e-10 6.278e-11 1.698e-10 1.567e-10 0.002265 - 0.015 2.877e-10 9.228e-11 2.495e-10 2.304e-10 0.00333 - 0.02 2.877e-10 9.228e-11 2.495e-10 2.304e-10 0.00333 - 0.021 2.877e-10 9.228e-11 2.495e-10 2.304e-10 0.00333 - -------------------------------------------------------------------------------- - z NO2 N2O HNO CN HCN -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 7.221e-07 8.905e-08 1.026e-08 7.918e-16 2.418e-13 - 0.01 1.444e-06 1.781e-07 2.052e-08 1.584e-15 4.836e-13 - 0.015 2.123e-06 2.618e-07 3.016e-08 2.328e-15 7.109e-13 - 0.02 2.123e-06 2.618e-07 3.016e-08 2.328e-15 7.109e-13 - 0.021 2.123e-06 2.618e-07 3.016e-08 2.328e-15 7.109e-13 - -------------------------------------------------------------------------------- - z H2CN HCNN HCNO HOCN HNCO -------------------------------------------------------------------------------- - 0 0 0 0 0 0 - 0.005 2.793e-20 1.155e-23 3.66e-18 6.312e-14 2.725e-11 - 0.01 5.586e-20 2.31e-23 7.321e-18 1.262e-13 5.449e-11 - 0.015 8.211e-20 3.396e-23 1.076e-17 1.856e-13 8.011e-11 - 0.02 8.211e-20 3.396e-23 1.076e-17 1.856e-13 8.011e-11 - 0.021 8.211e-20 3.396e-23 1.076e-17 1.856e-13 8.011e-11 - -------------------------------------------------------------------------------- - z NCO N2 AR C3H7 C3H8 -------------------------------------------------------------------------------- - 0 0 0.7288 0 0 0 - 0.005 1.163e-12 0.7282 0 1.327e-52 7.617e-54 - 0.01 2.325e-12 0.7277 0 2.655e-52 1.523e-53 - 0.015 3.418e-12 0.7272 0 3.902e-52 2.239e-53 - 0.02 3.418e-12 0.7272 0 3.902e-52 2.239e-53 - 0.021 3.418e-12 0.7272 0 3.902e-52 2.239e-53 - -------------------------------------------------------------------------------- - z CH2CHO CH3CHO -------------------------------------------------------------------------------- - 0 0 0 - 0.005 3.907e-28 6.296e-29 - 0.01 7.814e-28 1.259e-28 - 0.015 1.149e-27 1.851e-28 - 0.02 1.149e-27 1.851e-28 - 0.021 1.149e-27 1.851e-28 - - ->>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> - <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< - - -------------------------------------------------------------------------------- - z outlet dummy -------------------------------------------------------------------------------- - 0 0 -T in between 300 and 923.888 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 3.75e-06 2.603 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 4.219e-06 1.742 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 8.009e-06 1.355 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.773e-05 1.193 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.601e-05 2.422 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.172e-05 2.475 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [7] point grid(s). - -grid refinement disabled. -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 7.5e-06 5.669 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 8.438e-06 5.554 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 3.204e-05 5.334 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0002309 4.764 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0008323 4.559 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.0015 4.379 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.005405 3.756 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 0.02597 3.157 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [7] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 - to resolve C2H2 C2H4 C2H5 C2H6 C3H8 CH2 CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2O NCO NO NO2 O O2 OH T point 0 point 2 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.902e-05 6.03 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 2.14e-05 5.482 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 4.063e-05 5.129 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.83e-05 6.287 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.649e-05 5.906 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [11] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 0 1 2 3 4 5 - to resolve C2H2 C2H3 C2H4 C2H5 C2H6 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2O NCO NO NO2 O O2 OH T point 1 point 4 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 1.237e-05 6.545 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 1.392e-05 6.036 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 1.321e-05 6.035 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.951e-06 6.449 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [17] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 2 3 6 7 8 9 - to resolve C C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2O NCO NO NO2 O O2 OH T point 3 point 8 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 4.463e-06 6.927 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 5.021e-06 6.535 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 9.532e-06 6.154 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.294e-06 6.358 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [23] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 4 5 6 7 10 11 12 13 14 - to resolve C C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N2O NCO NO NO2 O O2 OH T point 12 point 5 u -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 3.221e-06 7.067 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 3.623e-06 6.758 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 6.878e-06 6.44 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.24e-05 6.088 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [32] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 5 6 7 16 17 18 19 20 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CH4 CO CO2 H H2 H2O H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N N2O NCO NO2 O O2 OH T point 18 point 7 u -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [40] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 8 9 10 23 24 25 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH CO CO2 H H2 H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N N2O NCO NO2 O O2 OH point 23 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [46] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 10 11 12 13 17 19 26 27 28 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C2H6 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O CH3OH H H2O2 HCCO HCCOH HCN HCNO HCO HNCO HO2 N NCO NO2 O OH point 26 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [55] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 13 14 15 16 17 32 33 34 35 36 - to resolve C C2H C2H2 C2H3 C2H4 C2H5 C3H7 C3H8 CH CH2 CH2(S) CH2CHO CH2CO CH2O CH2OH CH3 CH3CHO CH3O HCCO HCCOH HCO HO2 NO2 O -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [65] point grid(s). - -############################################################################## -Refining grid in flame. - New points inserted after grid points 25 37 40 - to resolve C2H3 C2H5 CH -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [68] point grid(s). - -no new points needed in flame -Flame speed with mixture-averaged transport: 0.346051 m/s -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 5.859e-08 5.748 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 2 timesteps 3.296e-08 5.746 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 5 timesteps 6.257e-08 5.74 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.819e-08 5.732 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.08e-08 5.725 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.577e-08 5.713 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.155e-09 5.704 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 3.716e-08 5.7 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 3.348e-08 5.692 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 6.033e-08 5.683 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.436e-08 5.67 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.224e-08 5.661 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.413e-08 5.656 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.59e-07 5.643 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.433e-07 5.63 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 6.456e-08 5.615 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 2.908e-08 5.599 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.048e-07 5.589 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.722e-08 5.579 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 8.51e-08 5.569 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 7.667e-08 5.551 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.382e-07 5.524 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.556e-08 5.518 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 7.011e-09 5.517 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 4.935e-11 5.517 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.779e-10 5.517 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.128e-09 5.516 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 5.776e-10 5.515 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 8.326e-09 5.515 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.876e-09 5.512 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 6.759e-09 5.512 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 9.745e-08 5.505 -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 10 timesteps 1.756e-07 5.473 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [68] point grid(s). - -no new points needed in flame -Flame speed with multicomponent transport: 0.351615 m/s -.............................................................................. - -Attempt Newton solution of steady-state problem... failure. - -.............................................................................. -Take 1 timesteps 7.5e-06 2.445 -.............................................................................. - -Attempt Newton solution of steady-state problem... success. - -Problem solved on [68] point grid(s). - -no new points needed in flame -Flame speed with multicomponent transport + Soret: 0.351615 m/s - - z (m) T (K) U (m/s) Y(CO) - 0.000000 300.000 0.352 0.00000 - 0.001202 300.000 0.352 0.00000 - 0.002404 300.001 0.352 0.00000 - 0.003005 300.011 0.352 0.00000 - 0.003606 300.115 0.352 0.00000 - 0.003907 300.530 0.353 0.00001 - 0.004057 301.468 0.354 0.00003 - 0.004207 304.582 0.358 0.00008 - 0.004358 314.732 0.370 0.00028 - 0.004433 328.049 0.386 0.00056 - 0.004508 354.658 0.418 0.00112 - 0.004546 377.102 0.445 0.00161 - 0.004583 408.738 0.483 0.00232 - 0.004621 451.808 0.535 0.00330 - 0.004640 478.596 0.567 0.00395 - 0.004658 509.294 0.604 0.00470 - 0.004677 544.063 0.646 0.00557 - 0.004696 582.993 0.693 0.00656 - 0.004715 626.099 0.745 0.00770 - 0.004733 673.321 0.802 0.00897 - 0.004752 724.533 0.864 0.01040 - 0.004771 779.548 0.931 0.01198 - 0.004790 838.129 1.002 0.01371 - 0.004809 900.000 1.077 0.01560 - 0.004832 983.075 1.178 0.01821 - 0.004856 1070.203 1.285 0.02106 - 0.004868 1114.935 1.339 0.02258 - 0.004880 1160.256 1.395 0.02416 - 0.004892 1205.942 1.451 0.02577 - 0.004904 1251.735 1.507 0.02741 - 0.004928 1342.791 1.618 0.03065 - 0.004940 1387.062 1.672 0.03225 - 0.004952 1430.124 1.725 0.03378 - 0.004964 1471.596 1.776 0.03522 - 0.004976 1511.098 1.824 0.03652 - 0.004982 1529.970 1.848 0.03712 - 0.004988 1548.210 1.870 0.03767 - 0.004994 1565.782 1.891 0.03816 - 0.005000 1582.650 1.912 0.03861 - 0.005010 1608.621 1.943 0.03921 - 0.005020 1632.564 1.973 0.03965 - 0.005039 1674.287 2.023 0.04001 - 0.005059 1708.074 2.063 0.03971 - 0.005068 1722.304 2.080 0.03935 - 0.005078 1734.893 2.095 0.03886 - 0.005098 1755.700 2.119 0.03754 - 0.005117 1772.176 2.137 0.03594 - 0.005137 1785.575 2.152 0.03422 - 0.005156 1796.868 2.164 0.03247 - 0.005176 1806.738 2.174 0.03077 - 0.005195 1815.631 2.183 0.02918 - 0.005234 1831.354 2.198 0.02636 - 0.005312 1857.862 2.225 0.02220 - 0.005391 1880.247 2.247 0.01936 - 0.005469 1899.464 2.267 0.01738 - 0.005625 1930.302 2.299 0.01505 - 0.005781 1954.874 2.325 0.01358 - 0.005938 1974.908 2.346 0.01251 - 0.006250 2004.610 2.378 0.01101 - 0.006563 2026.840 2.401 0.00983 - 0.006875 2044.010 2.419 0.00887 - 0.007500 2067.330 2.443 0.00744 - 0.008750 2093.084 2.469 0.00570 - 0.010000 2108.477 2.484 0.00460 - 0.012500 2123.015 2.499 0.00351 - 0.015000 2130.349 2.506 0.00295 - 0.020000 2135.541 2.511 0.00255 - 0.021000 2135.541 2.511 0.00255 - -Adiabatic flame temperature from equilibrium is: 2134.23 -Flame speed for phi=0.9 is 0.351615 m/s. diff --git a/samples/cxx/flamespeed/phi_input.txt b/samples/cxx/flamespeed/phi_input.txt deleted file mode 100644 index aede768f18e..00000000000 --- a/samples/cxx/flamespeed/phi_input.txt +++ /dev/null @@ -1,2 +0,0 @@ -0.9 - diff --git a/test_problems/.gitignore b/test_problems/.gitignore index 1665b972955..99e0ec49059 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -57,6 +57,7 @@ cxx_ex/tr1.csv cxx_ex/tr1.dat cxx_ex/tr2.csv cxx_ex/tr2.dat +cxx_samples/flamespeed.csv diamondSurf/diamond.xml diamondSurf/runDiamond fracCoeff/fracCoeff diff --git a/test_problems/SConscript b/test_problems/SConscript index ae4cb0d636a..c46a29c95b0 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -230,6 +230,12 @@ CompileAndTest('VPsilane_test') CompileAndTest('clib', 'clib_test', 'clib_test', extensions=['^clib_test.c'], libs=['cantera_shared']) +# C++ Samples +Test('cxx-flamespeed', 'cxx_samples', '#build/samples/cxx/flamespeed/flamespeed', + 'cxx_flamespeed_blessed.txt', + comparisons=[('flamespeed_blessed.csv', 'flamespeed.csv')], + options='0.9 0 0') + if env['f90_interface'] == 'y': Test('f90-demo', 'fortran', '#build/samples/f90/demo', 'f90_demo_blessed.txt', threshold=1e-10) diff --git a/test_problems/cxx_samples/cxx_flamespeed_blessed.txt b/test_problems/cxx_samples/cxx_flamespeed_blessed.txt new file mode 100644 index 00000000000..b718e7be3a9 --- /dev/null +++ b/test_problems/cxx_samples/cxx_flamespeed_blessed.txt @@ -0,0 +1,161 @@ +phi = 0.9, Tad = 2134.2305331604616 + + +>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> domain 0 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + Mass Flux: 0.3381 kg/m^2/s + Temperature: 300 K + Mass Fractions: + O2 0.2213 + CH4 0.04994 + N2 0.7288 + + + +>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> domain 1 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + Pressure: 1.013e+05 Pa + +------------------------------------------------------------------------------- + z velocity spread_rate T lambda eField +------------------------------------------------------------------------------- + 0 0.3 0 300 0 0 + 0.02 0.3 0 300 0 0 + 0.04 0.7599 0 758.6 0 0 + 0.06 1.68 0 1676 0 0 + 0.08 2.14 0 2134 0 0 + 0.1 2.14 0 2134 0 0 + +------------------------------------------------------------------------------- + z H2 H O O2 OH +------------------------------------------------------------------------------- + 0 0 0 0 0.2213 0 + 0.02 0 0 0 0.2213 0 + 0.04 1.704e-05 1.07e-06 3.444e-05 0.1713 0.0004124 + 0.06 5.112e-05 3.211e-06 0.0001033 0.07128 0.001237 + 0.08 6.816e-05 4.281e-06 0.0001378 0.02128 0.00165 + 0.1 6.816e-05 4.281e-06 0.0001378 0.02128 0.00165 + +------------------------------------------------------------------------------- + z H2O HO2 H2O2 C CH +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 0.02766 2.958e-07 2.011e-08 4.528e-20 5.051e-21 + 0.06 0.08298 8.874e-07 6.033e-08 1.358e-19 1.515e-20 + 0.08 0.1106 1.183e-06 8.044e-08 1.811e-19 2.02e-20 + 0.1 0.1106 1.183e-06 8.044e-08 1.811e-19 2.02e-20 + +------------------------------------------------------------------------------- + z CH2 CH2(S) CH3 CH4 CO +------------------------------------------------------------------------------- + 0 0 0 0 0.04994 0 + 0.02 0 0 0 0.04994 0 + 0.04 1.322e-20 7.359e-22 8.082e-20 0.03746 0.00059 + 0.06 3.966e-20 2.208e-21 2.425e-19 0.01249 0.00177 + 0.08 5.288e-20 2.943e-21 3.233e-19 1.425e-19 0.00236 + 0.1 5.288e-20 2.943e-21 3.233e-19 1.425e-19 0.00236 + +------------------------------------------------------------------------------- + z CO2 HCO CH2O CH2OH CH3O +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 0.03332 1.942e-11 2.419e-13 3.19e-19 4.749e-21 + 0.06 0.09997 5.826e-11 7.257e-13 9.57e-19 1.425e-20 + 0.08 0.1333 7.768e-11 9.676e-13 1.276e-18 1.899e-20 + 0.1 0.1333 7.768e-11 9.676e-13 1.276e-18 1.899e-20 + +------------------------------------------------------------------------------- + z CH3OH C2H C2H2 C2H3 C2H4 +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 2.22e-20 1.124e-27 3.253e-25 1.124e-30 1.103e-30 + 0.06 6.66e-20 3.371e-27 9.76e-25 3.372e-30 3.31e-30 + 0.08 8.88e-20 4.495e-27 1.301e-24 4.496e-30 4.414e-30 + 0.1 8.88e-20 4.495e-27 1.301e-24 4.496e-30 4.414e-30 + +------------------------------------------------------------------------------- + z C2H5 C2H6 HCCO CH2CO HCCOH +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 5.451e-36 3.338e-37 1.333e-22 1.55e-22 1.118e-25 + 0.06 1.635e-35 1.001e-36 3.998e-22 4.65e-22 3.353e-25 + 0.08 2.181e-35 1.335e-36 5.331e-22 6.2e-22 4.471e-25 + 0.1 2.181e-35 1.335e-36 5.331e-22 6.2e-22 4.471e-25 + +------------------------------------------------------------------------------- + z N NH NH2 NH3 NNH +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 5.977e-10 7.192e-11 2.307e-11 6.239e-11 5.76e-11 + 0.06 1.793e-09 2.158e-10 6.921e-11 1.872e-10 1.728e-10 + 0.08 2.391e-09 2.877e-10 9.229e-11 2.495e-10 2.304e-10 + 0.1 2.391e-09 2.877e-10 9.229e-11 2.495e-10 2.304e-10 + +------------------------------------------------------------------------------- + z NO NO2 N2O HNO CN +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 0.0008325 5.308e-07 6.545e-08 7.54e-09 5.82e-16 + 0.06 0.002498 1.592e-06 1.964e-07 2.262e-08 1.746e-15 + 0.08 0.00333 2.123e-06 2.618e-07 3.016e-08 2.328e-15 + 0.1 0.00333 2.123e-06 2.618e-07 3.016e-08 2.328e-15 + +------------------------------------------------------------------------------- + z HCN H2CN HCNN HCNO HOCN +------------------------------------------------------------------------------- + 0 0 0 0 0 0 + 0.02 0 0 0 0 0 + 0.04 1.777e-13 2.053e-20 8.49e-24 2.69e-18 4.639e-14 + 0.06 5.332e-13 6.158e-20 2.547e-23 8.071e-18 1.392e-13 + 0.08 7.109e-13 8.211e-20 3.396e-23 1.076e-17 1.856e-13 + 0.1 7.109e-13 8.211e-20 3.396e-23 1.076e-17 1.856e-13 + +------------------------------------------------------------------------------- + z HNCO NCO N2 AR C3H7 +------------------------------------------------------------------------------- + 0 0 0 0.7288 0 0 + 0.02 0 0 0.7288 0 0 + 0.04 2.003e-11 8.545e-13 0.7284 0 9.756e-53 + 0.06 6.008e-11 2.563e-12 0.7276 0 2.927e-52 + 0.08 8.011e-11 3.418e-12 0.7272 0 3.902e-52 + 0.1 8.011e-11 3.418e-12 0.7272 0 3.902e-52 + +------------------------------------------------------------------------------- + z C3H8 CH2CHO CH3CHO +------------------------------------------------------------------------------- + 0 0 0 0 + 0.02 0 0 0 + 0.04 5.599e-54 2.871e-28 4.628e-29 + 0.06 1.68e-53 8.614e-28 1.388e-28 + 0.08 2.239e-53 1.149e-27 1.851e-28 + 0.1 2.239e-53 1.149e-27 1.851e-28 + + +>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> domain 2 <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< + + +------------------------------------------------------------------------------- + z +------------------------------------------------------------------------------- + 0 +Flame speed with mixture-averaged transport: 0.31631842140545974 m/s +Flame speed with multicomponent transport: 0.3190026422176116 m/s +Flame speed with multicomponent transport + Soret: 0.3187940120017224 m/s + +z (m) T (K) U (m/s) Y(CO) + 0.000000 300.000 0.319 0.00000 + 0.020000 300.069 0.319 0.00000 + 0.040000 319.332 0.340 0.00074 + 0.050000 1217.115 1.330 0.04410 + 0.060000 1972.062 2.112 0.00758 + 0.080000 2043.692 2.177 0.00209 + 0.100000 2043.692 2.177 0.00209 + +Adiabatic flame temperature from equilibrium is: 2134.2305331604616 +Flame speed for phi=0.9 is 0.3187940120017224 m/s. diff --git a/test_problems/cxx_samples/flamespeed_blessed.csv b/test_problems/cxx_samples/flamespeed_blessed.csv new file mode 100644 index 00000000000..c1d15b3bdf1 --- /dev/null +++ b/test_problems/cxx_samples/flamespeed_blessed.csv @@ -0,0 +1,8 @@ + Grid, Temperature, Uvec, CO, CO2 + 0.000e+00, 3.000e+02, 3.188e-01, 7.963e-09, 2.566e-09 + 2.000e-02, 3.001e+02, 3.189e-01, 2.449e-06, 1.035e-06 + 4.000e-02, 3.193e+02, 3.397e-01, 7.351e-04, 4.058e-04 + 5.000e-02, 1.217e+03, 1.330e+00, 4.410e-02, 2.815e-02 + 6.000e-02, 1.972e+03, 2.112e+00, 7.580e-03, 1.248e-01 + 8.000e-02, 2.044e+03, 2.177e+00, 2.094e-03, 1.335e-01 + 1.000e-01, 2.044e+03, 2.177e+00, 2.094e-03, 1.335e-01 From 773f6698e744b3ff419fc86e8b169279571a2c9e Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Tue, 23 Jun 2020 17:55:42 -0400 Subject: [PATCH 02/19] [Input] Set initial composition in air.yaml to match air.cti --- data/air.yaml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/data/air.yaml b/data/air.yaml index 092a1ba28df..f60e919e90b 100644 --- a/data/air.yaml +++ b/data/air.yaml @@ -16,7 +16,7 @@ phases: species: [O, O2, N, NO, NO2, N2O, N2, AR] kinetics: gas transport: mixture-averaged - state: {T: 300.0, P: 1 atm} + state: {T: 300.0, P: 1 atm, X: {O2: 0.21, N2: 0.78, AR: 0.01}} species: - name: O From 0a0c8a11d5113ab18e467f3121dc3c001897afc9 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Tue, 23 Jun 2020 17:49:31 -0400 Subject: [PATCH 03/19] [Test] Add regression test using C++ combustor example Changes to the blessed output file are a result of updates to atomic weights, and to fixes for how flow devices are updated (#886) --- samples/cxx/combustor/combustor_blessed_0.csv | 200 ------------------ test_problems/.gitignore | 1 + test_problems/SConscript | 3 + .../cxx_samples/combustor_cxx_blessed.csv | 200 ++++++++++++++++++ 4 files changed, 204 insertions(+), 200 deletions(-) delete mode 100644 samples/cxx/combustor/combustor_blessed_0.csv create mode 100644 test_problems/cxx_samples/combustor_cxx_blessed.csv diff --git a/samples/cxx/combustor/combustor_blessed_0.csv b/samples/cxx/combustor/combustor_blessed_0.csv deleted file mode 100644 index 08fe0b11b2e..00000000000 --- a/samples/cxx/combustor/combustor_blessed_0.csv +++ /dev/null @@ -1,200 +0,0 @@ -0.005, 300.021, 0.0405515, 0.00578882, 0.023146, 6.72373e-23, 3.27252e-16, 2.1093e-15, 1.09909e-16, 1.22695e-13, 1.12009e-25, -0.01, 300.019, 0.0405522, 0.0109061, 0.0436068, 5.95805e-23, 1.05722e-15, -1.2772e-18, 9.25377e-17, 9.20665e-14, 2.62597e-24, -0.015, 300.016, 0.0405506, 0.0154296, 0.0616938, 5.29993e-23, 2.23264e-15, -2.61923e-15, 1.1375e-16, 9.16444e-14, 1.57302e-23, -0.02, 300.015, 0.0405517, 0.0194284, 0.0776824, 4.76261e-23, 4.25895e-15, 4.24882e-15, 1.59989e-16, 1.02096e-13, 6.47994e-23, -0.025, 300.013, 0.0405515, 0.0229633, 0.0918163, 4.40131e-23, 7.84112e-15, 2.76741e-15, 2.41496e-16, 1.20698e-13, 2.29628e-22, -0.03, 300.011, 0.040552, 0.0260881, 0.10431, 4.39135e-23, 1.42794e-14, -2.16449e-18, 3.8783e-16, 1.47869e-13, 7.61742e-22, -0.035, 300.01, 0.0405518, 0.0288503, 0.115355, 5.22807e-23, 2.60151e-14, -2.8507e-15, 6.45609e-16, 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6.3981e-05, 4.99176e-08, diff --git a/test_problems/.gitignore b/test_problems/.gitignore index 99e0ec49059..9d28467eedd 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -58,6 +58,7 @@ cxx_ex/tr1.dat cxx_ex/tr2.csv cxx_ex/tr2.dat cxx_samples/flamespeed.csv +cxx_samples/combustor_cxx.csv diamondSurf/diamond.xml diamondSurf/runDiamond fracCoeff/fracCoeff diff --git a/test_problems/SConscript b/test_problems/SConscript index c46a29c95b0..fa011f508b5 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -231,6 +231,9 @@ CompileAndTest('clib', 'clib_test', 'clib_test', extensions=['^clib_test.c'], libs=['cantera_shared']) # C++ Samples +Test('cxx-combustor', 'cxx_samples', '#build/samples/cxx/combustor/combustor', None, + comparisons=[('combustor_cxx_blessed.csv', 'combustor_cxx.csv')], + threshold=1e-10, tolerance=2e-4) Test('cxx-flamespeed', 'cxx_samples', '#build/samples/cxx/flamespeed/flamespeed', 'cxx_flamespeed_blessed.txt', comparisons=[('flamespeed_blessed.csv', 'flamespeed.csv')], diff --git a/test_problems/cxx_samples/combustor_cxx_blessed.csv b/test_problems/cxx_samples/combustor_cxx_blessed.csv new file mode 100644 index 00000000000..5dabf88df8d --- /dev/null +++ b/test_problems/cxx_samples/combustor_cxx_blessed.csv @@ -0,0 +1,200 @@ +0.005, 300.021, 0.0405523, 0.00578882, 0.023146, 3.36118e-22, 3.27203e-16, -2.29771e-15, 1.09904e-16, 1.22669e-13, 1.11982e-25, +0.01, 300.019, 0.0405522, 0.0109061, 0.0436068, 2.97902e-22, 1.05733e-15, -2.05295e-16, 9.254e-17, 9.20609e-14, 2.62626e-24, +0.015, 300.016, 0.0405522, 0.0154296, 0.0616938, 2.62738e-22, 2.23263e-15, -2.05121e-16, 1.1383e-16, 9.16397e-14, 1.57333e-23, +0.02, 300.015, 0.0405522, 0.0194284, 0.0776824, 2.32048e-22, 4.25829e-15, -1.1724e-15, 1.60424e-16, 1.02089e-13, 6.48048e-23, +0.025, 300.013, 0.0405522, 0.0229633, 0.0918163, 2.08092e-22, 7.84116e-15, -4.72527e-17, 2.43263e-16, 1.20687e-13, 2.29591e-22, +0.03, 300.011, 0.0405522, 0.0260881, 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2183.09, 0.00540436, 1.16543e-05, 0.0724135, 0.0443373, 0.137503, 0.0039871, 0.00845856, 0.000999879, 8.95477e-12, +0.515, 2180.23, 0.00541867, 1.17523e-05, 0.0725394, 0.0443792, 0.13735, 0.00395375, 0.0084013, 0.000988882, 9.22301e-12, +0.52, 2175.33, 0.00543874, 1.19137e-05, 0.0727549, 0.0444467, 0.137086, 0.0039003, 0.00830796, 0.000971762, 9.68102e-12, +0.525, 2168.41, 0.00546455, 1.21398e-05, 0.0730579, 0.0445384, 0.136713, 0.00382806, 0.00818017, 0.000948994, 1.03532e-11, +0.53, 2159.53, 0.00549607, 1.24332e-05, 0.0734452, 0.0446522, 0.136232, 0.00373874, 0.00802006, 0.000921189, 1.12763e-11, +0.535, 2148.76, 0.00553324, 1.27967e-05, 0.073913, 0.0447859, 0.135648, 0.00363441, 0.00783022, 0.000889055, 1.25023e-11, +0.54, 2136.15, 0.00557601, 1.32343e-05, 0.0744567, 0.0449366, 0.134965, 0.00351736, 0.00761362, 0.000853361, 1.41022e-11, +0.545, 2121.81, 0.00562426, 1.37506e-05, 0.0750711, 0.0451016, 0.134186, 0.00339004, 0.00737351, 0.000814893, 1.61723e-11, +0.55, 2105.83, 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2.32059e-05, 0.0827409, 0.0467594, 0.124025, 0.00216977, 0.00472371, 0.000450598, 1.00792e-10, +0.595, 1910.62, 0.00636522, 2.49929e-05, 0.0837071, 0.04692, 0.122699, 0.00206031, 0.00443228, 0.000416028, 1.29455e-10, +0.6, 1886.07, 0.00645811, 2.69789e-05, 0.0846722, 0.0470699, 0.121367, 0.00196065, 0.00415042, 0.000383469, 1.67126e-10, +0.605, 1861.53, 0.00655266, 2.918e-05, 0.0856305, 0.047208, 0.120038, 0.00187136, 0.00387972, 0.000352986, 2.16611e-10, +0.61, 1837.15, 0.00664834, 3.16122e-05, 0.0865765, 0.0473338, 0.118718, 0.00179285, 0.00362143, 0.000324604, 2.81516e-10, +0.615, 1813.07, 0.00674461, 3.42908e-05, 0.0875055, 0.0474468, 0.117416, 0.00172529, 0.00337649, 0.000298318, 3.66429e-10, +0.62, 1789.4, 0.00684089, 3.72299e-05, 0.0884129, 0.0475467, 0.11614, 0.00166873, 0.00314556, 0.000274092, 4.77113e-10, +0.625, 1766.28, 0.00693665, 4.04416e-05, 0.089295, 0.0476335, 0.114894, 0.00162301, 0.00292903, 0.000251868, 6.2071e-10, +0.63, 1743.8, 0.00703132, 4.39356e-05, 0.0901482, 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1455.43, 0.00834466, 0.000176998, 0.100913, 0.0472529, 0.0985319, 0.00235111, 0.000807185, 6.39807e-05, 4.99193e-08, +1, 1455.43, 0.00834467, 0.000176998, 0.100913, 0.0472529, 0.0985319, 0.00235111, 0.000807184, 6.39807e-05, 4.99193e-08, From e6ea996ecff7243e3e57aefca50b25ca5dc971ed Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Tue, 23 Jun 2020 18:33:38 -0400 Subject: [PATCH 04/19] [Samples] Fix use of 'air' object in combustor sample --- samples/cxx/combustor/combustor.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/samples/cxx/combustor/combustor.cpp b/samples/cxx/combustor/combustor.cpp index 79f73ee9125..6f3ebfe414c 100644 --- a/samples/cxx/combustor/combustor.cpp +++ b/samples/cxx/combustor/combustor.cpp @@ -31,8 +31,7 @@ void runexample() // create a reservoir for the air inlet Reservoir air_in; - gas->setState_TPX(300.0, OneAtm, "N2:0.78, O2:0.21, AR:0.01"); - air_in.insert(sol); + air_in.insert(air); // to ignite the fuel/air mixture, we'll introduce a pulse of radicals. // The steady-state behavior is independent of how we do this, so we'll From b90dbec45ca574485c931772744554b7a684bbe8 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Wed, 24 Jun 2020 12:24:14 -0400 Subject: [PATCH 05/19] [Test]: Add regression test of c++ 'kinetics1' sample program Remove the existing cxx_ex test which duplicates this sample. Differences in blessed output are a result of updates to atomic weights in dc96fb5fe8. --- samples/cxx/kinetics1/kin1_blessed_0.csv | 103 ------------------- test_problems/.gitignore | 8 +- test_problems/SConscript | 7 +- test_problems/cxx_ex/examples.cpp | 10 +- test_problems/cxx_ex/kin1_blessed.csv | 103 ------------------- test_problems/cxx_ex/kinetics_example1.cpp | 111 --------------------- test_problems/cxx_ex/kinetics_example3.cpp | 110 -------------------- test_problems/cxx_ex/output_blessed.txt | 32 +----- test_problems/cxx_samples/kin1_blessed.csv | 103 +++++++++++++++++++ 9 files changed, 113 insertions(+), 474 deletions(-) delete mode 100644 samples/cxx/kinetics1/kin1_blessed_0.csv delete mode 100644 test_problems/cxx_ex/kin1_blessed.csv delete mode 100644 test_problems/cxx_ex/kinetics_example1.cpp delete mode 100644 test_problems/cxx_ex/kinetics_example3.cpp create mode 100644 test_problems/cxx_samples/kin1_blessed.csv diff --git a/samples/cxx/kinetics1/kin1_blessed_0.csv b/samples/cxx/kinetics1/kin1_blessed_0.csv deleted file mode 100644 index a25992b26fa..00000000000 --- a/samples/cxx/kinetics1/kin1_blessed_0.csv +++ /dev/null @@ -1,103 +0,0 @@ -kinetics example 1: constant-pressure ignition, -time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO, -0,1001,0.257549,101325,0.285714,0,0,0.142857,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, -1e-05,1001,0.257549,101325,0.285714,3.17799e-10,3.13041e-11,0.142857,1.06841e-11,2.14007e-10,4.83549e-10,4.75876e-13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.8758e-25,6.34805e-24,2.68791e-25,1.13109e-25,1.05415e-16,1.43967e-23,4.2964e-31,1.37279e-17,3.19667e-25,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0, 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-0.001,2663.78,0.109599,101325,0.0324622,0.00897028,0.00334162,0.0115684,0.0188852,0.277158,4.05088e-06,2.9416e-07,8.18772e-32,9.24008e-34,-2.04719e-33,-2.31294e-34,-9.53361e-33,-3.26766e-33,4.16903e-29,5.98489e-29,-3.18124e-33,-1.71774e-32,-2.54627e-34,-8.29247e-36,-2.53094e-35,2.98368e-49,1.09908e-47,8.13685e-51,2.52714e-50,1.6174e-50,9.79176e-52,1.74286e-48,8.27315e-49,3.05429e-49,3.69994e-07,5.13254e-08,1.21421e-08,1.20985e-08,1.89955e-08,0.00101935,1.8147e-07,2.60691e-07,6.76331e-08,-8.85726e-33,-1.79164e-31,-4.98725e-37,-5.41319e-37,-3.51603e-34,-1.90116e-33,-3.87373e-32,-1.08151e-32,0.64659,0,-3.936e-70,7.45274e-71,3.31439e-52,1.75324e-50, diff --git a/test_problems/.gitignore b/test_problems/.gitignore index 9d28467eedd..d30c4f5fd65 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -47,16 +47,12 @@ clib_test/clib_test cxx_ex/cxx_examples cxx_ex/eq1.csv cxx_ex/eq1.dat -cxx_ex/kin1.csv -cxx_ex/kin1.dat -cxx_ex/kin2.csv -cxx_ex/kin2.dat -cxx_ex/kin3.csv -cxx_ex/kin3.dat cxx_ex/tr1.csv cxx_ex/tr1.dat cxx_ex/tr2.csv cxx_ex/tr2.dat +cxx_samples/kin1.dat +cxx_samples/kin1.csv cxx_samples/flamespeed.csv cxx_samples/combustor_cxx.csv diamondSurf/diamond.xml diff --git a/test_problems/SConscript b/test_problems/SConscript index fa011f508b5..40768ad7f15 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -184,13 +184,11 @@ CompileAndTest('ChemEquil_ionizedGas', #CompileAndTest('CpJump', 'CpJump', 'CpJump', 'output_blessed.txt') CompileAndTest('cxx_ex', comparisons=[('eq1_blessed.csv', 'eq1.csv'), - ('kin1_blessed.csv', 'kin1.csv'), ('tr1_blessed.csv', 'tr1.csv'), ('tr2_blessed.csv', 'tr2.csv')], tolerance=3e-3, threshold=1e-7, - artifacts=['eq1.dat', 'kin1.dat', 'kin2.dat', 'kin3.csv', - 'kin3.dat', 'tr1.dat', 'tr2.dat']) + artifacts=['eq1.dat', 'tr1.dat', 'tr2.dat']) diamond = CompileAndTest('diamondSurf-xml', 'diamondSurf', 'diamondSurf', 'runDiamond_blessed.out', options='diamond_blessed.xml') @@ -238,6 +236,9 @@ Test('cxx-flamespeed', 'cxx_samples', '#build/samples/cxx/flamespeed/flamespeed' 'cxx_flamespeed_blessed.txt', comparisons=[('flamespeed_blessed.csv', 'flamespeed.csv')], options='0.9 0 0') +Test('cxx-kinetics1', 'cxx_samples', '#build/samples/cxx/kinetics1/kinetics1', None, + comparisons=[('kin1_blessed.csv', 'kin1.csv')], + artifacts=['kin1.dat']) if env['f90_interface'] == 'y': Test('f90-demo', 'fortran', '#build/samples/f90/demo', 'f90_demo_blessed.txt', diff --git a/test_problems/cxx_ex/examples.cpp b/test_problems/cxx_ex/examples.cpp index be9336ab4d0..e9e1973cd98 100644 --- a/test_problems/cxx_ex/examples.cpp +++ b/test_problems/cxx_ex/examples.cpp @@ -6,12 +6,8 @@ using namespace Cantera; using namespace std; -#define NUM_EXAMPLES 5 +#define NUM_EXAMPLES 1 -int kinetics_example1(int job); -int kinetics_example3(int job); -int transport_example1(int job); -int transport_example2(int job); int equil_example1(int job); int rxnpath_example1(int job); @@ -24,9 +20,7 @@ int run_example(int n, exfun f, int job = 2) } // array of example functions -exfun fex[] = {kinetics_example1, kinetics_example3, - equil_example1, - transport_example1, transport_example2 +exfun fex[] = {equil_example1, }; //, rxnpath_example1}; diff --git a/test_problems/cxx_ex/kin1_blessed.csv b/test_problems/cxx_ex/kin1_blessed.csv deleted file mode 100644 index 3884336080c..00000000000 --- a/test_problems/cxx_ex/kin1_blessed.csv +++ /dev/null @@ -1,103 +0,0 @@ -kinetics example 1: constant-pressure ignition, -time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO -0,1001,0.257549,101325,0.285714,0,0,0.142857,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0 -1e-05,1001,0.257549,101325,0.285714,3.178e-10,3.1304e-11,0.142857,1.0684e-11,2.14013e-10,4.83555e-10,4.75897e-13,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,9.8758e-25,6.34784e-24,2.68758e-25,1.13011e-25,1.05416e-16,1.43958e-23,4.2843e-31,1.3728e-17,3.19627e-25,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0 -2e-05,1001,0.257549,101325,0.285714,7.98726e-10,8.4286e-11,0.142857,2.80493e-11,1.06602e-09,1.42029e-09,2.51307e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.95639e-24,6.63864e-23,4.17385e-24,3.53704e-24,2.6497e-16,1.50268e-22,2.30569e-29,7.14665e-17,4.96133e-24,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0 -3e-05,1001,0.257549,101325,0.285714,1.54148e-09,1.66111e-10,0.142857,5.48688e-11,2.90672e-09,3.055e-09,7.38348e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5.99949e-24,3.01969e-22,2.20592e-23,2.70644e-23,5.11391e-16,7.2643e-22,3.1807e-28,1.9794e-16,2.62139e-23,0,0,0,0,0,0,0,0,0.571429,0,0,0,0,0 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-0.001,2663.78,0.109599,101325,0.0324622,0.00897028,0.00334162,0.0115684,0.0188852,0.277158,4.05088e-06,2.9416e-07,0,0,0,0,0,0,2.19712e-12,2.83122e-12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3.69992e-07,5.13252e-08,1.2142e-08,1.20985e-08,1.89955e-08,0.00101934,1.81468e-07,2.6069e-07,6.76325e-08,4.16191e-22,2.33545e-20,0,0,0,5.76837e-22,8.06968e-20,1.02423e-20,0.64659,0,0,0,0,0 diff --git a/test_problems/cxx_ex/kinetics_example1.cpp b/test_problems/cxx_ex/kinetics_example1.cpp deleted file mode 100644 index d4affeda308..00000000000 --- a/test_problems/cxx_ex/kinetics_example1.cpp +++ /dev/null @@ -1,111 +0,0 @@ -///////////////////////////////////////////////////////////// -// -// zero-dimensional kinetics example program -// -///////////////////////////////////////////////////////////// - -// This file is part of Cantera. See License.txt in the top-level directory or -// at https://cantera.org/license.txt for license and copyright information. - -#include "cantera/zerodim.h" -#include "cantera/thermo/IdealGasPhase.h" -#include "example_utils.h" -using namespace Cantera; -using namespace std; - -// Kinetics example. This is written as a function so that one -// driver program can run multiple examples. -// The action taken depends on input parameter job: -// job = 0: print a one-line description of the example. -// job = 1: print a longer description -// job = 2: print description, then run the example. - -// Note: although this simulation can be done in C++, as shown here, -// it is much easier in Python or Matlab! - -int kinetics_example1(int job) -{ - try { - - cout << "Ignition simulation using class IdealGasPhase " - << "with file gri30.yaml." - << endl; - - if (job >= 1) { - cout << "Constant-pressure ignition of a " - << "hydrogen/oxygen/nitrogen" - " mixture \nbeginning at T = 1001 K and P = 1 atm." << endl; - } - if (job < 2) { - return 0; - } - - // create an ideal gas mixture that corresponds to GRI-Mech - // 3.0 - auto sol = newSolution("gri30.yaml", "gri30", "None"); - auto gas = sol->thermo(); - - // set the state - gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0"); - size_t kk = gas->nSpecies(); - - // create a reactor - Reactor r; - r.insert(sol); - - // create a reservoir to represent the environment - Reservoir env; - env.insert(sol); - - // create a flexible, insulating wall between the reactor and the - // environment - Wall w; - w.install(r,env); - - // set the "Vdot coefficient" to a large value, in order to - // approach the constant-pressure limit; see the documentation - // for class Reactor - w.setExpansionRateCoeff(1.e9); - w.setArea(1.0); - - // create a container object to run the simulation - // and add the reactor to it - ReactorNet sim; - sim.setVerbose(false); - sim.addReactor(r); - - double tm; - double dt = 1.e-5; // interval at which output is written - int nsteps = 100; // number of intervals - - // create a 2D array to hold the output variables, - // and store the values for the initial state - Array2D soln(kk+4, 1); - saveSoln(0, 0.0, *(sol->thermo()), soln); - - // main loop - for (int i = 1; i <= nsteps; i++) { - tm = i*dt; - sim.advance(tm); - saveSoln(tm, *(sol->thermo()), soln); - } - - // make a Tecplot data file and an Excel spreadsheet - string plotTitle = "kinetics example 1: constant-pressure ignition"; - plotSoln("kin1.dat", "TEC", plotTitle, *(sol->thermo()), soln); - plotSoln("kin1.csv", "XL", plotTitle, *(sol->thermo()), soln); - - // print final temperature - cout << " Tfinal = " << r.temperature() << endl; - cout << "Output files:" << endl - << " kin1.csv (Excel CSV file)" << endl - << " kin1.dat (Tecplot data file)" << endl; - } catch (CanteraError& err) { - // handle exceptions thrown by Cantera - std::cout << err.what() << std::endl; - cout << " terminating... " << endl; - appdelete(); - return -1; - } - return 0; -} diff --git a/test_problems/cxx_ex/kinetics_example3.cpp b/test_problems/cxx_ex/kinetics_example3.cpp deleted file mode 100644 index 7be04ac0456..00000000000 --- a/test_problems/cxx_ex/kinetics_example3.cpp +++ /dev/null @@ -1,110 +0,0 @@ -///////////////////////////////////////////////////////////// -// -// zero-dimensional kinetics example program -// -///////////////////////////////////////////////////////////// - -// This file is part of Cantera. See License.txt in the top-level directory or -// at https://cantera.org/license.txt for license and copyright information. - -#include "cantera/zerodim.h" -#include "cantera/thermo/IdealGasPhase.h" -#include "example_utils.h" - -using namespace Cantera; -using std::cout; -using std::endl; - -// Kinetics example. This is written as a function so that one -// driver program can run multiple examples. -// The action taken depends on input parameter job: -// job = 0: print a one-line description of the example. -// job = 1: print a longer description -// job = 2: print description, then run the example. - -// Note: although this simulation can be done in C++, as shown here, -// it is much easier in Python or Matlab! - -int kinetics_example3(int job) -{ - try { - - cout << "Ignition simulation using class IdealGasPhase " - << "with file gri30.yaml." - << endl; - - if (job >= 1) { - cout << "Constant-pressure ignition of a " - << "hydrogen/oxygen/nitrogen" - " mixture \nbeginning at T = 1001 K and P = 1 atm." << endl; - } - if (job < 2) { - return 0; - } - - // create an ideal gas mixture that corresponds to GRI-Mech - // 3.0 - auto sol = newSolution("gri30.yaml", "gri30", "None"); - auto gas = sol->thermo(); - - // set the state - gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0"); - size_t kk = gas->nSpecies(); - - // create a reactor - ConstPressureReactor r; - r.insert(sol); - - // create a reservoir to represent the environment - Reservoir env; - env.insert(sol); - - // create a flexible, insulating wall between the reactor and the - // environment - Wall w; - w.install(r,env); - - w.setArea(1.0); - - // create a container object to run the simulation - // and add the reactor to it - ReactorNet sim; - sim.setVerbose(false); - sim.addReactor(r); - - double tm; - double dt = 1.e-5; // interval at which output is written - int nsteps = 100; // number of intervals - - // create a 2D array to hold the output variables, - // and store the values for the initial state - Array2D soln(kk+4, 1); - saveSoln(0, 0.0, *(sol->thermo()), soln); - - // main loop - for (int i = 1; i <= nsteps; i++) { - tm = i*dt; - sim.advance(tm); - saveSoln(tm, *(sol->thermo()), soln); - } - - // make a Tecplot data file and an Excel spreadsheet - std::string plotTitle = "kinetics example 3: constant-pressure ignition"; - plotSoln("kin3.dat", "TEC", plotTitle, *(sol->thermo()), soln); - plotSoln("kin3.csv", "XL", plotTitle, *(sol->thermo()), soln); - - - // print final temperature - cout << " Tfinal = " << r.temperature() << endl; - cout << "Output files:" << endl - << " kin3.csv (Excel CSV file)" << endl - << " kin3.dat (Tecplot data file)" << endl; - } catch (CanteraError& err) { - // handle exceptions thrown by Cantera - std::cout << err.what() << std::endl; - cout << " terminating... " << endl; - appdelete(); - return -1; - } - return 0; -} diff --git a/test_problems/cxx_ex/output_blessed.txt b/test_problems/cxx_ex/output_blessed.txt index bdd9232b6cf..ca2ebed16aa 100644 --- a/test_problems/cxx_ex/output_blessed.txt +++ b/test_problems/cxx_ex/output_blessed.txt @@ -8,34 +8,6 @@ >>>>> example 1 -Description: -Ignition simulation using class IdealGasPhase with file gri30.yaml. -Constant-pressure ignition of a hydrogen/oxygen/nitrogen mixture -beginning at T = 1001 K and P = 1 atm. - Tfinal = 2663.78 -Output files: - kin1.csv (Excel CSV file) - kin1.dat (Tecplot data file) - - - - ->>>>> example 2 - -Description: -Ignition simulation using class IdealGasPhase with file gri30.yaml. -Constant-pressure ignition of a hydrogen/oxygen/nitrogen mixture -beginning at T = 1001 K and P = 1 atm. - Tfinal = 2663.78 -Output files: - kin3.csv (Excel CSV file) - kin3.dat (Tecplot data file) - - - - ->>>>> example 3 - Description: Chemical equilibrium. Equilibrium composition and pressure for a range of temperatures at constant density. @@ -77,7 +49,7 @@ Output files: ->>>>> example 4 +>>>>> example 2 Description: Mixture-averaged transport properties. @@ -90,7 +62,7 @@ Output files: ->>>>> example 5 +>>>>> example 3 Description: Multicomponent transport properties. diff --git a/test_problems/cxx_samples/kin1_blessed.csv b/test_problems/cxx_samples/kin1_blessed.csv new file mode 100644 index 00000000000..a0800cbbe3f --- /dev/null +++ b/test_problems/cxx_samples/kin1_blessed.csv @@ -0,0 +1,103 @@ +kinetics example 1: constant-pressure ignition, +time (s),Temperature (K),Density (kg/m3),Pressure (Pa),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO 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+0.001,2663.78,0.1096,101325,0.0324622,0.00897028,0.00334162,0.0115684,0.0188852,0.277158,4.05088e-06,2.9416e-07,2.24618e-37,1.78431e-37,4.72505e-37,7.27264e-38,3.31345e-36,1.54994e-36,-3.77209e-29,-4.8587e-29,-3.84278e-35,-1.9652e-36,7.5531e-38,3.23924e-39,7.7381e-39,-1.76283e-51,-2.68262e-50,7.71127e-54,3.09483e-53,1.33339e-53,7.2311e-55,-4.34228e-50,-2.70352e-50,-5.76479e-50,3.69992e-07,5.13252e-08,1.2142e-08,1.20985e-08,1.89955e-08,0.00101934,1.81468e-07,2.6069e-07,6.76325e-08,9.43504e-37,9.27492e-35,1.24997e-40,2.2501e-41,6.86676e-37,-4.82853e-37,1.70277e-36,-4.35704e-36,0.64659,0,-1.72817e-70,-1.33699e-71,-9.61431e-55,-8.41144e-53 From eb8842dea5ba18516320b6fb3224f67ba0ad985a Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 17:16:39 -0400 Subject: [PATCH 06/19] [Transport] Deprecate unused 'ndim' parameter of newTransportMgr --- include/cantera/transport/TransportFactory.h | 8 ++++++-- src/transport/TransportFactory.cpp | 4 ++++ 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/include/cantera/transport/TransportFactory.h b/include/cantera/transport/TransportFactory.h index 243127f3bc7..412892c64b2 100644 --- a/include/cantera/transport/TransportFactory.h +++ b/include/cantera/transport/TransportFactory.h @@ -61,8 +61,11 @@ class TransportFactory : public Factory * @param thermo ThermoPhase object * @param log_level log level * @param ndim Number of dimensions for fluxes + * + * @deprecated The `ndim` parameter is unused and will be removed after + * Cantera 2.5. */ - virtual Transport* newTransport(const std::string& model, thermo_t* thermo, int log_level=0, int ndim=1); + virtual Transport* newTransport(const std::string& model, thermo_t* thermo, int log_level=0, int ndim=-99); //! Build a new transport manager using the default transport manager //! in the phase description and return a base class pointer to it @@ -93,8 +96,9 @@ class TransportFactory : public Factory std::map m_CK_mode; }; +//! @copydoc TransportFactory::newTransport(const std::string&, thermo_t*, int, int) Transport* newTransportMgr(const std::string& transportModel = "", - thermo_t* thermo = 0, int loglevel = 0, int ndim=1); + thermo_t* thermo = 0, int loglevel = 0, int ndim=-99); //! Create a new transport manager instance. /*! diff --git a/src/transport/TransportFactory.cpp b/src/transport/TransportFactory.cpp index d1defbd74fd..d7b58c120b0 100644 --- a/src/transport/TransportFactory.cpp +++ b/src/transport/TransportFactory.cpp @@ -78,6 +78,10 @@ void TransportFactory::deleteFactory() Transport* TransportFactory::newTransport(const std::string& transportModel, thermo_t* phase, int log_level, int ndim) { + if (ndim != -99) { + warn_deprecated("TransportFactory::newTransport", "The 'ndim' parameter" + " is unused and will be removed after Cantera 2.5."); + } vector_fp state; Transport* tr = 0; phase->saveState(state); From 1f4b80a27dc83c43a6139f8cd79c0d5914fb72e1 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 17:25:16 -0400 Subject: [PATCH 07/19] [Test] Allow generation of CSV files without a "title" row --- src/base/plots.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/base/plots.cpp b/src/base/plots.cpp index 76dd5458225..1ac8aa2eb48 100644 --- a/src/base/plots.cpp +++ b/src/base/plots.cpp @@ -60,7 +60,9 @@ void outputExcel(std::ostream& s, const std::string& title, const std::vector& names, const Array2D& data) { - s << title + "," << endl; + if (!title.empty()) { + s << title + "," << endl; + } for (size_t i = 0; i < data.nRows(); i++) { s << names[i]; if (i != data.nRows()-1) { From dec2fe1054a20f8345f1689be514b10f78e2c78c Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 18:14:42 -0400 Subject: [PATCH 08/19] [Test] Make cxx_ex transport tests into a (tested) c++ sample program --- samples/cxx/SConscript | 1 + samples/cxx/gas_transport/gas_transport.cpp | 91 +++++++++++++++++++ test_problems/.gitignore | 6 +- test_problems/SConscript | 10 +- test_problems/cxx_ex/output_blessed.txt | 26 ------ test_problems/cxx_ex/tr1_blessed.csv | 22 ----- test_problems/cxx_ex/tr2_blessed.csv | 22 ----- test_problems/cxx_ex/transport_example1.cpp | 79 ---------------- test_problems/cxx_ex/transport_example2.cpp | 78 ---------------- .../cxx_samples/transport_mix_blessed.csv | 21 +++++ .../cxx_samples/transport_multi_blessed.csv | 21 +++++ 11 files changed, 142 insertions(+), 235 deletions(-) create mode 100644 samples/cxx/gas_transport/gas_transport.cpp delete mode 100644 test_problems/cxx_ex/tr1_blessed.csv delete mode 100644 test_problems/cxx_ex/tr2_blessed.csv delete mode 100644 test_problems/cxx_ex/transport_example1.cpp delete mode 100644 test_problems/cxx_ex/transport_example2.cpp create mode 100644 test_problems/cxx_samples/transport_mix_blessed.csv create mode 100644 test_problems/cxx_samples/transport_multi_blessed.csv diff --git a/samples/cxx/SConscript b/samples/cxx/SConscript index ef22690a901..a29bf8b151b 100644 --- a/samples/cxx/SConscript +++ b/samples/cxx/SConscript @@ -7,6 +7,7 @@ samples = [ ('combustor', 'combustor', ['cpp'], False), ('flamespeed', 'flamespeed', ['cpp'], False), ('kinetics1', 'kinetics1', ['cpp'], False), + ('gas_transport', 'gas_transport', ['cpp'], False), ('NASA_coeffs', 'NASA_coeffs', ['cpp'], False), ('rankine', 'rankine', ['cpp'], False), ('LiC6_electrode', 'LiC6_electrode', ['cpp'], False), diff --git a/samples/cxx/gas_transport/gas_transport.cpp b/samples/cxx/gas_transport/gas_transport.cpp new file mode 100644 index 00000000000..92d8e85cc4d --- /dev/null +++ b/samples/cxx/gas_transport/gas_transport.cpp @@ -0,0 +1,91 @@ +///////////////////////////////////////////////////////////// +// +// Example: Gas phase transport properties +// +///////////////////////////////////////////////////////////// + +// This file is part of Cantera. See License.txt in the top-level directory or +// at https://cantera.org/license.txt for license and copyright information. + +#include "cantera/thermo.h" +#include "cantera/transport.h" +#include "cantera/base/Array.h" +#include "cantera/base/plots.h" + +#include + +using namespace Cantera; +using std::cout; +using std::endl; + +void transport_example() +{ + // create a gas mixture, and set its state + auto sol = newSolution("gri30.yaml", "gri30", "Mix"); + auto gas = sol->thermo(); + double temp = 500.0; + double pres = 2.0*OneAtm; + gas->setState_TPX(temp, pres, "H2:1.0, CH4:0.1"); + + size_t nsp = gas->nSpecies(); + + // create a 2D array to hold the outputs + int ntemps = 20; + Array2D output(nsp+3, ntemps); + + // Get mixture-averaged properties at several temperatures + for (int i = 0; i < ntemps; i++) { + temp = 500.0 + 100.0*i; + gas->setState_TP(temp, pres); + output(0,i) = temp; + output(1,i) = sol->transport()->viscosity(); + output(2,i) = sol->transport()->thermalConductivity(); + sol->transport()->getMixDiffCoeffs(&output(3,i)); + } + + // Create a list of labels for the CSV output file + std::vector labels { + "Temperature (K)", + "Viscosity (Pa*s)", + "Thermal Conductivity (W/m*K)" + }; + for (size_t k = 0; k < gas->nSpecies(); k++) { + labels.push_back(gas->speciesName(k)); + } + + // Save transport properties to a file + writePlotFile("transport_mix.csv", "XL", "", labels, output); + + // Create a new transport manager for multicomponent properties + unique_ptr multi( + newTransportMgr("multicomponent", sol->thermo().get())); + + // Get multicomponent properties at several temperatures + for (int i = 0; i < ntemps; i++) { + temp = 500.0 + 100.0*i; + gas->setState_TP(temp, pres); + output(0,i) = temp; + output(1,i) = multi->viscosity(); + output(2,i) = multi->thermalConductivity(); + multi->getThermalDiffCoeffs(&output(3,i)); + } + + // Save transport properties to a file + writePlotFile("transport_multi.csv", "XL", "", labels, output); + + cout << "Output files:" << endl + << " transport_mix.csv" << endl + << " transport_multi.csv" << endl; +} + +int main(int argc, char** argv) { + try { + transport_example(); + } catch (CanteraError& err) { + // handle exceptions thrown by Cantera + std::cout << err.what() << std::endl; + cout << " terminating... " << endl; + return -1; + } + return 0; +} diff --git a/test_problems/.gitignore b/test_problems/.gitignore index d30c4f5fd65..c02f68a300a 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -47,14 +47,12 @@ clib_test/clib_test cxx_ex/cxx_examples cxx_ex/eq1.csv cxx_ex/eq1.dat -cxx_ex/tr1.csv -cxx_ex/tr1.dat -cxx_ex/tr2.csv -cxx_ex/tr2.dat cxx_samples/kin1.dat cxx_samples/kin1.csv cxx_samples/flamespeed.csv cxx_samples/combustor_cxx.csv +cxx_samples/transport_mix.csv +cxx_samples/transport_multi.csv diamondSurf/diamond.xml diamondSurf/runDiamond fracCoeff/fracCoeff diff --git a/test_problems/SConscript b/test_problems/SConscript index 40768ad7f15..0e30d648831 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -183,12 +183,10 @@ CompileAndTest('ChemEquil_ionizedGas', comparisons=[('table_blessed.csv', 'table.csv')]) #CompileAndTest('CpJump', 'CpJump', 'CpJump', 'output_blessed.txt') CompileAndTest('cxx_ex', - comparisons=[('eq1_blessed.csv', 'eq1.csv'), - ('tr1_blessed.csv', 'tr1.csv'), - ('tr2_blessed.csv', 'tr2.csv')], + comparisons=[('eq1_blessed.csv', 'eq1.csv')], tolerance=3e-3, threshold=1e-7, - artifacts=['eq1.dat', 'tr1.dat', 'tr2.dat']) + artifacts=['eq1.dat']) diamond = CompileAndTest('diamondSurf-xml', 'diamondSurf', 'diamondSurf', 'runDiamond_blessed.out', options='diamond_blessed.xml') @@ -239,6 +237,10 @@ Test('cxx-flamespeed', 'cxx_samples', '#build/samples/cxx/flamespeed/flamespeed' Test('cxx-kinetics1', 'cxx_samples', '#build/samples/cxx/kinetics1/kinetics1', None, comparisons=[('kin1_blessed.csv', 'kin1.csv')], artifacts=['kin1.dat']) +Test('cxx-gas-transport', 'cxx_samples', + '#build/samples/cxx/gas_transport/gas_transport', None, + comparisons=[('transport_mix_blessed.csv', 'transport_mix.csv'), + ('transport_multi_blessed.csv', 'transport_multi.csv')]) if env['f90_interface'] == 'y': Test('f90-demo', 'fortran', '#build/samples/f90/demo', 'f90_demo_blessed.txt', diff --git a/test_problems/cxx_ex/output_blessed.txt b/test_problems/cxx_ex/output_blessed.txt index ca2ebed16aa..f9bce373cc7 100644 --- a/test_problems/cxx_ex/output_blessed.txt +++ b/test_problems/cxx_ex/output_blessed.txt @@ -45,29 +45,3 @@ For species SI2, discontinuity in s/R detected at Tmid = 1000 Output files: eq1.csv (Excel CSV file) eq1.dat (Tecplot data file) - - - - ->>>>> example 2 - -Description: -Mixture-averaged transport properties. -Viscosity, thermal conductivity, and mixture-averaged -diffusion coefficients at 2 atm for a range of temperatures -Output files: - tr1.csv (Excel CSV file) - tr1.dat (Tecplot data file) - - - - ->>>>> example 3 - -Description: -Multicomponent transport properties. -Viscosity, thermal conductivity, and thermal diffusion - coefficients at 2 atm for a range of temperatures -Output files: - tr2.csv (Excel CSV file) - tr2.dat (Tecplot data file) diff --git a/test_problems/cxx_ex/tr1_blessed.csv b/test_problems/cxx_ex/tr1_blessed.csv deleted file mode 100644 index 39ba207a612..00000000000 --- a/test_problems/cxx_ex/tr1_blessed.csv +++ /dev/null @@ -1,22 +0,0 @@ -transport example 1: mixture-averaged transport properties, -Temperature (K),Viscosity (),Thermal Conductivity (W/m-K),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO -500,1.43695e-05,0.22849,0.000428821,0.000239378,0.000107142,7.8312e-05,0.000106486,8.81472e-05,7.81562e-05,7.80087e-05,9.33416e-05,0.000109574,7.38671e-05,7.38671e-05,7.33179e-05,5.38842e-05,7.52835e-05,6.46172e-05,6.37948e-05,6.36419e-05,6.28345e-05,6.28345e-05,6.2895e-05,6.18688e-05,6.16841e-05,6.15114e-05,6.15522e-05,5.67466e-05,5.6614e-05,0.000102362,5.68398e-05,5.68398e-05,9.17086e-05,0.000111641,0.000110886,8.22172e-05,7.39832e-05,7.56359e-05,7.11736e-05,6.36691e-05,7.71475e-05,7.29636e-05,6.22069e-05,6.20389e-05,0.000102361,6.37445e-05,6.37445e-05,6.37445e-05,6.38247e-05,7.59968e-05,7.85741e-05,4.62022e-05,4.61472e-05,5.67677e-05,5.66985e-05 -600,1.62276e-05,0.262205,0.000582392,0.000325649,0.000145443,0.000106461,0.000144554,0.000122142,0.00010625,0.00010605,0.000126644,0.000148737,0.000100558,0.000100558,9.98123e-05,7.31815e-05,0.000102294,8.83491e-05,8.78968e-05,8.76878e-05,8.64844e-05,8.64844e-05,8.66238e-05,8.44617e-05,8.42107e-05,8.39761e-05,8.42526e-05,7.75967e-05,7.74164e-05,0.000139443,7.81924e-05,7.81924e-05,0.000124432,0.000151549,0.000150526,0.000113403,0.000100394,0.000102771,9.71535e-05,8.70148e-05,0.000104922,9.90265e-05,8.58598e-05,8.56297e-05,0.000139443,8.71173e-05,8.71173e-05,8.71173e-05,8.72263e-05,0.00010326,0.000106966,6.3216e-05,6.31412e-05,7.80939e-05,7.79995e-05 -700,1.79676e-05,0.29496,0.000753577,0.000421838,0.000188142,0.000137844,0.000186993,0.000160282,0.000137571,0.000137313,0.000163769,0.000192397,0.00013032,0.00013032,0.000129356,9.4692e-05,0.000132407,0.000114835,0.000114866,0.000114594,0.000112936,0.000112936,0.000113171,0.000109668,0.000109343,0.000109039,0.000109595,0.000100868,0.000100634,0.000180798,0.00010207,0.00010207,0.000160913,0.000196039,0.000194717,0.000148314,0.000129837,0.000133024,0.000126138,0.000113067,0.00013589,0.000128082,0.000112347,0.000112048,0.000180797,0.0001132,0.0001132,0.0001132,0.000113341,0.000133656,0.000138626,8.22083e-05,8.21115e-05,0.000101943,0.00010182 -800,1.96142e-05,0.327239,0.000941444,0.000527412,0.000235006,0.00017229,0.000233573,0.000202297,0.000171949,0.000171627,0.000204517,0.000240317,0.000162988,0.000162988,0.000161784,0.000118299,0.000165458,0.00014392,0.000144526,0.000144186,0.00014202,0.00014202,0.000142365,0.000137341,0.000136935,0.000136556,0.000137429,0.000126422,0.00012613,0.000226192,0.000128321,0.000128321,0.000200953,0.00024487,0.00024322,0.000186719,0.000162153,0.000166229,0.000157959,0.000141674,0.00016988,0.000159972,0.000141491,0.000141116,0.000226191,0.00014184,0.00014184,0.00014184,0.000142016,0.000167017,0.000173377,0.000103066,0.000102945,0.000128161,0.000128008 -900,2.11842e-05,0.359296,0.00114523,0.000641939,0.000285848,0.000209657,0.000284106,0.00024797,0.000209244,0.000208852,0.000248725,0.000292303,0.000198426,0.000198426,0.000196963,0.000143906,0.000201314,0.000175478,0.000176736,0.000176322,0.000173599,0.000173599,0.000174066,0.000167364,0.00016687,0.000166409,0.000167632,0.000154149,0.000153794,0.000275438,0.000156823,0.000156823,0.000244393,0.000297845,0.000295839,0.000228432,0.000197213,0.00020225,0.000192482,0.000172712,0.000206753,0.000194569,0.00017315,0.000172692,0.000275437,0.000172913,0.000172913,0.000172913,0.000173128,0.000203209,0.000211075,0.000125698,0.000125551,0.000156628,0.000156441 -1000,2.269e-05,0.391251,0.00136432,0.000765058,0.000340509,0.00024983,0.000338435,0.000297128,0.000249337,0.000248871,0.000296254,0.000348194,0.000236524,0.000236524,0.000234781,0.000171435,0.000239861,0.000209405,0.000211382,0.000210887,0.000207562,0.000207562,0.000208163,0.00019964,0.000199052,0.000198502,0.000200103,0.000183957,0.000183534,0.000328377,0.000187474,0.000187474,0.000291096,0.000354799,0.000352411,0.000273303,0.000234906,0.000240976,0.000229596,0.000206079,0.000246393,0.000231766,0.000207208,0.000206662,0.000328376,0.000206319,0.000206319,0.000206319,0.000206575,0.000242117,0.000251602,0.00015003,0.000149855,0.000187242,0.000187019 -1100,2.41407e-05,0.423147,0.00159814,0.000896459,0.000398853,0.000292706,0.000396424,0.000349623,0.00029213,0.000291583,0.000346987,0.000407852,0.000277184,0.000277184,0.000275143,0.000200817,0.000281004,0.000245612,0.000248365,0.000247785,0.000243816,0.000243816,0.000244561,0.000234085,0.000233396,0.000232753,0.000234758,0.000215769,0.000215274,0.000384877,0.000220193,0.000220193,0.000340948,0.00041559,0.000412795,0.000321205,0.00027514,0.00028231,0.000269204,0.00024169,0.000288701,0.000271469,0.000243568,0.000242927,0.000384876,0.000241971,0.000241971,0.000241971,0.00024227,0.000283646,0.000294856,0.000175998,0.000175793,0.00021992,0.000219659 -1200,2.55434e-05,0.454986,0.00184624,0.00103588,0.000460762,0.0003382,0.000457957,0.000405332,0.000337534,0.000336903,0.000400821,0.000471154,0.000320323,0.000320323,0.000317966,0.000231993,0.000324659,0.000284024,0.000287605,0.000286934,0.000282279,0.000282279,0.000283179,0.000270629,0.000269833,0.000269089,0.000271523,0.000249519,0.000248946,0.000444822,0.000254905,0.000254905,0.000393846,0.000480096,0.000476868,0.000372029,0.000317833,0.000326167,0.000311225,0.000279469,0.00033359,0.000313598,0.000282147,0.000281406,0.00044482,0.000279794,0.000279794,0.000279794,0.000280139,0.00032771,0.000340747,0.000203547,0.00020331,0.00025459,0.000254288 -1300,2.69038e-05,0.486751,0.0021082,0.00118307,0.00052613,0.000386233,0.000522928,0.000464149,0.000385473,0.000384753,0.000457664,0.000537995,0.000365869,0.000365869,0.000363177,0.00026491,0.000370752,0.000324575,0.000329028,0.000328262,0.000322883,0.000322883,0.000323945,0.000309207,0.000308299,0.00030745,0.000310335,0.000285147,0.000284493,0.000508108,0.000291549,0.000291549,0.000449702,0.000548207,0.000544522,0.000425682,0.000362912,0.000372474,0.000355587,0.000319351,0.000380985,0.000358081,0.000322875,0.000322028,0.000508106,0.000319722,0.000319722,0.000319722,0.000320117,0.000374235,0.000389198,0.00023263,0.000232359,0.000291189,0.000290844 -1400,2.82264e-05,0.518413,0.00238364,0.00133783,0.000594865,0.000436738,0.000591245,0.00052598,0.000435878,0.000435064,0.000517436,0.000608278,0.000413756,0.000413756,0.000410712,0.000299521,0.000419217,0.000367205,0.000372573,0.000371706,0.000365567,0.000365567,0.0003668,0.000349766,0.000348739,0.000347779,0.000351136,0.000322602,0.000321863,0.000574646,0.00033007,0.00033007,0.000508436,0.000619826,0.000615659,0.000482083,0.000410314,0.000421164,0.000402225,0.000361279,0.000430818,0.000404856,0.000365688,0.000364731,0.000574643,0.000361699,0.000361699,0.000361699,0.000362145,0.000423155,0.00044014,0.000263203,0.000262897,0.000329663,0.000329272 -1500,2.9515e-05,0.54994,0.00267223,0.00149998,0.000666882,0.000489652,0.000662824,0.000590744,0.000488688,0.000487776,0.000580063,0.000681916,0.000463925,0.000463925,0.000460513,0.000335784,0.000469994,0.000411862,0.000418184,0.000417212,0.000410275,0.000410275,0.000411689,0.000392255,0.000391103,0.000390027,0.000393876,0.000361838,0.000361009,0.000644353,0.000370418,0.000370418,0.000569974,0.000694864,0.000690194,0.000541159,0.000459979,0.000472177,0.000451083,0.000405202,0.000483027,0.000453865,0.000410533,0.000409459,0.00064435,0.000405672,0.000405672,0.000405672,0.000406172,0.000474409,0.000493509,0.00029523,0.000294886,0.000369962,0.000369525 -1600,3.07727e-05,0.5813,0.00297366,0.00166933,0.000742103,0.000544918,0.000737588,0.00065837,0.000543846,0.000542831,0.000645478,0.000758832,0.000516323,0.000516323,0.000512527,0.00037366,0.000523031,0.000458498,0.000465812,0.00046473,0.000456961,0.000456961,0.000458562,0.000436628,0.000435347,0.000434149,0.000438509,0.000402813,0.00040189,0.000717156,0.000412552,0.000412552,0.000634252,0.000773242,0.000768045,0.000602847,0.000511855,0.000525459,0.000502108,0.000451071,0.000537558,0.000505055,0.000457359,0.000456164,0.000717153,0.000451594,0.000451594,0.000451594,0.000452151,0.000527942,0.00054925,0.000328676,0.000328293,0.000412044,0.000411557 -1700,3.20023e-05,0.612462,0.00328764,0.00184573,0.00082046,0.000602486,0.000815468,0.000728793,0.000601301,0.000600179,0.000713619,0.000838953,0.000570901,0.000570901,0.000566704,0.000413114,0.000578276,0.000507071,0.000515412,0.000514216,0.000505581,0.000505581,0.000507376,0.000482845,0.000481428,0.000480104,0.000484995,0.000445489,0.000444469,0.000792988,0.00045643,0.00045643,0.000701209,0.000854886,0.000849141,0.000667088,0.000565893,0.000580961,0.000555253,0.000498845,0.000594358,0.000558378,0.000506124,0.000504802,0.000792985,0.000499424,0.000499424,0.000499424,0.000500039,0.000583706,0.000607311,0.000363509,0.000363087,0.000455868,0.00045533 -1800,3.3206e-05,0.643396,0.00361393,0.00202903,0.000901885,0.000662308,0.000896399,0.000801956,0.000661006,0.000659772,0.000784431,0.000922213,0.000627615,0.000627615,0.000623002,0.000454114,0.000635684,0.00055754,0.000566943,0.000565628,0.000556094,0.000556094,0.000558091,0.000530868,0.000529311,0.000527856,0.000533295,0.000489831,0.00048871,0.000871786,0.000502018,0.000502018,0.00077079,0.000939728,0.000933413,0.000733829,0.000622048,0.000638635,0.000610476,0.000548486,0.000653382,0.000613791,0.000556787,0.000555334,0.000871782,0.000549122,0.000549122,0.000549122,0.000549798,0.000641653,0.000667643,0.000399703,0.000399238,0.0005014,0.000500809 -1900,3.43858e-05,0.674077,0.00395228,0.00221911,0.000986321,0.00072434,0.000980321,0.000877807,0.000722915,0.000721566,0.00085786,0.00100855,0.000686423,0.000686423,0.000681378,0.00049663,0.000695213,0.00060987,0.00062037,0.000618931,0.000608465,0.000608465,0.000610671,0.000580663,0.00057896,0.000577368,0.000583375,0.000535808,0.000534582,0.000953492,0.000549283,0.000549283,0.000842943,0.00102771,0.0010208,0.000803025,0.000680279,0.000698441,0.000667735,0.000599956,0.000714586,0.000671251,0.000609312,0.000607723,0.000953489,0.000600652,0.000600652,0.000600652,0.000601392,0.000701741,0.000730203,0.00043723,0.000436722,0.000548607,0.00054796 -2000,3.55435e-05,0.704481,0.00430247,0.00241583,0.00107371,0.000788541,0.00106718,0.000956298,0.00078699,0.000785521,0.000933858,0.00109791,0.000747287,0.000747287,0.000741796,0.000540633,0.000756825,0.000664027,0.000675658,0.000674092,0.00066266,0.00066266,0.000665083,0.000632197,0.000630343,0.000628611,0.000635202,0.00058339,0.000582055,0.00103806,0.000598194,0.000598194,0.00091762,0.00111876,0.00111124,0.000874631,0.000740548,0.000760338,0.000726995,0.000653224,0.00077793,0.000730722,0.000663668,0.000661937,0.00103805,0.000653981,0.000653981,0.000653981,0.000654787,0.00076393,0.000794949,0.000476068,0.000475514,0.000597459,0.000596754 -2100,3.66804e-05,0.734588,0.00466428,0.00261908,0.001164,0.000854872,0.00115692,0.00103739,0.000853192,0.000851599,0.00101238,0.00119023,0.000810172,0.000810172,0.000804218,0.000586098,0.000820481,0.00071998,0.000732776,0.000731078,0.00071865,0.00071865,0.000721297,0.000685441,0.000683431,0.000681553,0.000688746,0.00063255,0.000631103,0.00112542,0.000648726,0.000648726,0.000994776,0.00121284,0.00120469,0.000948608,0.000802817,0.00082429,0.00078822,0.000708259,0.000843377,0.000792167,0.000719822,0.000717946,0.00112542,0.00070908,0.00070908,0.00070908,0.000709953,0.000828183,0.000861845,0.000516192,0.000515592,0.000647929,0.000647164 -2200,3.77981e-05,0.764379,0.00503754,0.00282876,0.00125714,0.0009233,0.0012495,0.00112103,0.000921484,0.000919765,0.00109338,0.00128547,0.000875043,0.000875043,0.000868613,0.000633,0.000886148,0.0007777,0.000791696,0.000789862,0.000776407,0.000776407,0.000779284,0.000740366,0.000738196,0.000736167,0.000743981,0.000683262,0.000681699,0.00121555,0.000700851,0.000700851,0.00107437,0.00130989,0.00130109,0.00102492,0.000867053,0.000890262,0.00085138,0.000765031,0.000910891,0.000855553,0.000777749,0.000775723,0.00121555,0.000765918,0.000765918,0.000765918,0.000766861,0.000894467,0.000930854,0.000557584,0.000556936,0.00069999,0.000699165 -2300,3.88976e-05,0.793839,0.00542204,0.00304475,0.00135309,0.000993789,0.00134486,0.0012072,0.000991835,0.000989984,0.00117682,0.00138358,0.000941869,0.000941869,0.000934949,0.000681316,0.000953794,0.00083716,0.000852391,0.000850417,0.000835903,0.000835903,0.000839018,0.000796947,0.000794611,0.000792428,0.000800881,0.000735502,0.00073382,0.0013084,0.000754546,0.000754546,0.00115636,0.00140986,0.00140039,0.00110353,0.000933225,0.000958222,0.000916443,0.000823515,0.000980439,0.000920849,0.000837422,0.000835241,0.00130839,0.000824469,0.000824469,0.000824469,0.000825484,0.000962747,0.00100194,0.000600222,0.000599525,0.00075362,0.000752731 -2400,3.99801e-05,0.822953,0.00581763,0.00326697,0.0014518,0.00106631,0.00144297,0.00129586,0.00106421,0.00106223,0.00126267,0.00148452,0.00101062,0.00101062,0.0010032,0.000731024,0.00102339,0.000898334,0.000914837,0.000912719,0.000897115,0.000897115,0.000900475,0.000855159,0.000852653,0.00085031,0.00085942,0.000789249,0.000787444,0.00140392,0.00080979,0.00080979,0.00124071,0.00151272,0.00150255,0.00118441,0.0010013,0.00102814,0.000983382,0.000883685,0.00105199,0.000988025,0.000898817,0.000896477,0.00140392,0.000884709,0.000884709,0.000884709,0.000885798,0.00103299,0.00107508,0.00064409,0.000643342,0.000808796,0.000807843 diff --git a/test_problems/cxx_ex/tr2_blessed.csv b/test_problems/cxx_ex/tr2_blessed.csv deleted file mode 100644 index b17a669526a..00000000000 --- a/test_problems/cxx_ex/tr2_blessed.csv +++ /dev/null @@ -1,22 +0,0 @@ -transport example 2: multicomponent transport properties, -Temperature (K),Viscosity (),Thermal Conductivity (W/m-K),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO -500,1.98042e-05,0.0768737,-5.34014e-07,-7.89443e-10,-3.53837e-13,9.4145e-13,-1.45724e-10,-1.71444e-08,1.27045e-15,3.38455e-15,-1.29422e-22,-3.85205e-22,-9.87088e-21,-5.2893e-22,-1.76289e-18,-2.29023e-17,1.09683e-07,1.04261e-07,1.6969e-14,8.45209e-15,1.42899e-19,1.84346e-21,6.1985e-19,-4.89822e-23,4.67688e-21,-4.08877e-23,-9.01225e-23,3.9312e-23,-3.28504e-23,9.40392e-22,3.10015e-20,-4.96011e-23,-3.28057e-16,-1.58003e-15,-1.13447e-14,6.21703e-14,1.2159e-15,1.11632e-11,6.00476e-17,6.01131e-16,2.23555e-15,1.56678e-18,8.68192e-15,1.51154e-20,3.42201e-24,2.66204e-21,9.68801e-17,6.13862e-14,4.50262e-17,3.38137e-07,7.55551e-23,-7.95822e-24,6.46928e-23,-4.97297e-23,9.39325e-23 -600,2.35255e-05,0.0913665,-6.61647e-07,-1.06382e-09,-4.84968e-13,1.22353e-12,-2.04921e-10,-5.94976e-08,1.63826e-15,4.3815e-15,-2.01236e-22,-3.872e-22,-1.77377e-20,-8.45622e-22,-3.73395e-18,-6.16852e-17,1.39702e-07,1.52585e-07,2.76408e-14,1.38586e-14,2.47102e-19,3.30506e-21,1.01628e-18,4.53098e-23,6.21018e-21,5.58411e-24,-1.08059e-22,-9.01692e-23,-1.71647e-22,1.36659e-21,5.04794e-20,-1.54916e-22,-4.44594e-16,-2.14115e-15,-1.75241e-14,-1.38322e-13,1.51978e-15,1.43328e-11,8.3967e-17,8.59105e-16,2.88352e-15,1.94001e-18,1.47675e-14,2.59524e-20,-2.3179e-22,3.90766e-21,1.3826e-16,8.76049e-14,6.41912e-17,4.30112e-07,6.179e-23,-1.64552e-22,1.69583e-22,2.104e-23,-1.34722e-22 -700,2.71394e-05,0.106035,-7.78929e-07,-1.32669e-09,-6.02183e-13,1.51088e-12,-2.57056e-10,-1.18425e-07,2.00752e-15,5.38233e-15,-2.60926e-22,-5.97346e-22,-2.49595e-20,-1.30291e-21,-5.56651e-18,-9.7598e-17,1.70462e-07,2.03983e-07,3.98125e-14,2.00514e-14,3.68311e-19,4.83816e-21,1.46711e-18,-1.24809e-22,7.83853e-21,-1.61066e-23,3.03277e-22,1.82519e-22,1.32062e-22,1.59129e-21,7.28115e-20,-2.90548e-22,-5.49321e-16,-2.64793e-15,-2.33229e-14,-3.84417e-13,1.82272e-15,1.7559e-11,1.08534e-16,1.12726e-15,3.53761e-15,2.31754e-18,2.18955e-14,3.86443e-20,1.22343e-23,5.04564e-21,1.81263e-16,1.14854e-13,8.41208e-17,5.24475e-07,1.79932e-22,-4.85661e-23,1.83304e-22,1.48579e-22,-3.66624e-23 -800,3.06439e-05,0.121042,-8.87483e-07,-1.57612e-09,-7.0726e-13,1.79772e-12,-3.03137e-10,-1.8792e-07,2.3723e-15,6.37037e-15,-2.26122e-22,-8.57715e-22,-3.18665e-20,-1.62437e-21,-7.23108e-18,-1.2985e-16,2.01341e-07,2.56636e-07,5.28916e-14,2.6724e-14,5.00647e-19,6.73124e-21,1.94996e-18,-6.43961e-24,9.83537e-21,-3.10931e-22,2.26916e-22,1.02355e-23,1.0384e-22,2.01654e-21,9.62396e-20,1.42636e-22,-6.43817e-16,-3.10669e-15,-2.86815e-14,-6.52793e-13,2.12054e-15,2.07789e-11,1.33118e-16,1.39769e-15,4.18679e-15,2.69224e-18,2.96907e-14,5.2323e-20,-6.08768e-22,6.20539e-21,2.2463e-16,1.42335e-13,1.04229e-16,6.19283e-07,-2.09859e-23,1.01296e-22,2.35552e-22,-3.01782e-22,-4.53297e-23 -900,3.40418e-05,0.136292,-9.88764e-07,-1.81218e-09,-8.0232e-13,2.08044e-12,-3.44309e-10,-2.63672e-07,2.72902e-15,7.33616e-15,-1.25155e-22,-1.03721e-21,-3.78002e-20,-1.97762e-21,-8.73314e-18,-1.58539e-16,2.31921e-07,3.09419e-07,6.64727e-14,3.3665e-14,6.40125e-19,8.49931e-21,2.44951e-18,-2.5665e-22,1.125e-20,-3.4788e-22,-2.33114e-23,3.92466e-22,3.49971e-22,2.15143e-21,1.20489e-19,-9.6092e-24,-7.29869e-16,-3.5253e-15,-3.36204e-14,-9.28996e-13,2.41083e-15,2.39529e-11,1.57355e-16,1.66575e-15,4.82419e-15,3.06133e-18,3.78884e-14,6.71577e-20,4.79069e-22,7.6158e-21,2.6762e-16,1.69578e-13,1.24173e-16,7.13227e-07,-1.64779e-22,2.56633e-22,-1.17166e-22,2.09705e-23,1.88151e-22 -1000,3.73385e-05,0.151356,-1.08397e-06,-2.03575e-09,-8.89253e-13,2.35695e-12,-3.81575e-10,-3.42717e-07,3.07564e-15,8.27486e-15,-2.92133e-22,-8.21199e-22,-4.34221e-20,-1.83537e-21,-1.00929e-17,-1.84071e-16,2.61943e-07,3.61646e-07,8.02813e-14,4.07301e-14,7.83414e-19,1.04509e-20,2.95608e-18,1.26866e-22,1.31841e-20,-1.01503e-22,2.16652e-22,1.97506e-22,-2.06021e-22,2.94512e-21,1.44595e-19,1.81638e-22,-8.09048e-16,-3.91094e-15,-3.81859e-14,-1.20438e-12,2.69237e-15,2.70574e-11,1.81041e-16,1.92879e-15,5.44588e-15,3.42056e-18,4.63042e-14,8.23557e-20,-1.21288e-22,8.66982e-21,3.0981e-16,1.96315e-13,1.43752e-16,8.05491e-07,1.2759e-22,-6.08461e-22,7.88503e-23,-2.54588e-22,5.47629e-23 -1100,4.05399e-05,0.16694,-1.17408e-06,-2.24798e-09,-9.69605e-13,2.62614e-12,-4.15715e-10,-4.23065e-07,3.41181e-15,9.18463e-15,-3.15548e-22,-1.12425e-21,-4.88054e-20,-2.26301e-21,-1.13313e-17,-2.0692e-16,2.91255e-07,4.12916e-07,9.41322e-14,4.7822e-14,9.28956e-19,1.23049e-20,3.46258e-18,7.55816e-23,1.48176e-20,-1.78189e-23,-2.20902e-23,-7.61093e-23,-4.08629e-22,2.73903e-21,1.68911e-19,4.36561e-22,-8.82633e-16,-4.26957e-15,-4.24282e-14,-1.47397e-12,2.96503e-15,3.00803e-11,2.04087e-16,2.1854e-15,6.04988e-15,3.77097e-18,5.48104e-14,9.68795e-20,2.39525e-22,9.68672e-21,3.5097e-16,2.22401e-13,1.62862e-16,8.95609e-07,8.75047e-23,-3.14581e-22,-6.92858e-22,6.95954e-23,-3.72517e-22 -1200,4.36519e-05,0.182544,-1.25986e-06,-2.45002e-09,-1.0446e-12,2.88756e-12,-4.47352e-10,-5.03406e-07,3.73722e-15,1.00652e-14,-2.80569e-22,-9.62357e-22,-5.36618e-20,-2.55428e-21,-1.24697e-17,-2.27538e-16,3.19783e-07,4.63002e-07,1.07902e-13,5.48754e-14,1.07439e-18,1.42099e-20,3.96511e-18,-1.46852e-22,1.62772e-20,-2.0095e-22,6.20702e-23,2.30275e-22,-9.39489e-23,3.23241e-21,1.92121e-19,-1.36743e-22,-9.51628e-16,-4.60595e-15,-4.63936e-14,-1.73504e-12,3.22879e-15,3.30163e-11,2.26443e-16,2.43487e-15,6.63567e-15,4.1105e-18,6.33188e-14,1.12159e-19,-8.66767e-23,1.06803e-20,3.90993e-16,2.47766e-13,1.81446e-16,9.83346e-07,-4.0862e-22,4.71382e-23,-4.07232e-22,3.78574e-22,1.91711e-22 -1300,4.66805e-05,0.198143,-1.34193e-06,-2.64299e-09,-1.11518e-12,3.14112e-12,-4.76967e-10,-5.82895e-07,4.05214e-15,1.09174e-14,-5.23181e-22,-8.54417e-22,-5.80449e-20,-2.79198e-21,-1.3524e-17,-2.46313e-16,3.47504e-07,5.1179e-07,1.21507e-13,6.18469e-14,1.21934e-18,1.61541e-20,4.46092e-18,2.46009e-22,1.81146e-20,1.49601e-22,-9.06521e-23,3.19337e-22,-2.6922e-22,3.98797e-21,2.15841e-19,-2.4744e-22,-1.01682e-15,-4.92382e-15,-5.01224e-14,-1.98629e-12,3.48402e-15,3.58647e-11,2.48103e-16,2.67698e-15,7.20335e-15,4.43991e-18,7.17689e-14,1.27091e-19,1.62358e-22,1.1363e-20,4.29839e-16,2.72385e-13,1.99486e-16,1.06862e-06,-7.0589e-23,9.71584e-22,1.33427e-22,3.46202e-22,1.79346e-22 -1400,4.96309e-05,0.21371,-1.4208e-06,-2.82786e-09,-1.1821e-12,3.38698e-12,-5.04927e-10,-6.61005e-07,4.35703e-15,1.17423e-14,-4.4983e-22,-1.18998e-21,-6.24403e-20,-3.33692e-21,-1.45087e-17,-2.63576e-16,3.74421e-07,5.59237e-07,1.34895e-13,6.87081e-14,1.36291e-18,1.78817e-20,4.94733e-18,-1.07778e-22,1.87648e-20,2.3201e-22,2.86928e-22,4.26013e-22,-1.34266e-22,3.8245e-21,2.38149e-19,-2.1376e-23,-1.07881e-15,-5.22616e-15,-5.36484e-14,-2.22726e-12,3.73122e-15,3.86273e-11,2.69084e-16,2.91178e-15,7.7535e-15,4.76015e-18,8.01195e-14,1.42667e-19,2.16586e-22,1.24355e-20,4.67515e-16,2.96262e-13,2.16988e-16,1.15144e-06,2.50526e-22,-9.20272e-23,7.35043e-23,6.41724e-23,2.13032e-22 -1500,5.25081e-05,0.229217,-1.49686e-06,-3.00551e-09,-1.24593e-12,3.62546e-12,-5.31516e-10,-7.37426e-07,4.65244e-15,1.25417e-14,-4.27851e-22,-1.34801e-21,-6.6122e-20,-2.94967e-21,-1.54374e-17,-2.79594e-16,4.0056e-07,6.05345e-07,1.48032e-13,7.54415e-14,1.50429e-18,1.94704e-20,5.42436e-18,3.97434e-23,2.08467e-20,1.99525e-22,2.32556e-22,1.57173e-22,-1.35485e-22,4.89183e-21,2.60806e-19,2.4577e-22,-1.13808e-15,-5.51527e-15,-5.69995e-14,-2.45802e-12,3.97092e-15,4.13077e-11,2.89411e-16,3.13947e-15,8.28692e-15,5.07011e-18,8.83431e-14,1.57013e-19,-1.25996e-22,1.32361e-20,5.04052e-16,3.19418e-13,2.3396e-16,1.23188e-06,-3.03443e-23,-5.23007e-22,-3.40912e-22,3.65525e-23,2.97242e-22 -1600,5.53167e-05,0.244638,-1.57046e-06,-3.17672e-09,-1.30713e-12,3.85694e-12,-5.5695e-10,-8.11993e-07,4.93898e-15,1.3317e-14,-7.08734e-22,-1.36073e-21,-7.10768e-20,-3.50669e-21,-1.63172e-17,-2.94586e-16,4.25955e-07,6.50143e-07,1.60899e-13,8.20368e-14,1.64362e-18,2.15772e-20,5.89024e-18,1.5731e-22,2.21811e-20,-7.12018e-23,1.21469e-22,7.01312e-22,-3.33415e-22,5.01285e-21,2.83131e-19,-1.53443e-22,-1.195e-15,-5.79301e-15,-6.01988e-14,-2.67893e-12,4.2037e-15,4.39102e-11,3.09118e-16,3.36033e-15,8.80454e-15,5.37178e-18,9.6422e-14,1.71215e-19,2.26507e-22,1.46584e-20,5.39496e-16,3.41881e-13,2.5043e-16,1.31004e-06,-2.92124e-22,4.01105e-22,-4.37744e-22,-8.56636e-23,2.52785e-22 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mixture-averaged transport properties -// -///////////////////////////////////////////////////////////// - -// This file is part of Cantera. See License.txt in the top-level directory or -// at https://cantera.org/license.txt for license and copyright information. - -#include "cantera/transport.h" -#include "example_utils.h" -#include "cantera/thermo/IdealGasPhase.h" - -using namespace Cantera; -using std::cout; -using std::endl; - -int transport_example1(int job) -{ - try { - cout << "Mixture-averaged transport properties." << endl; - if (job > 0) { - cout << "Viscosity, thermal conductivity, and mixture-averaged\n" - << "diffusion coefficients at 2 atm for a " - << "range of temperatures" << endl; - } - if (job <= 1) { - return 0; - } - - // create a gas mixture, and set its state - - auto sol = newSolution("gri30.yaml", "gri30", "Mix"); - auto gas = sol->thermo(); - double temp = 500.0; - double pres = 2.0*OneAtm; - gas->setState_TPX(temp, pres, "H2:1.0, CH4:0.1"); - - // create a transport manager that implements - // mixture-averaged transport properties - - auto tr = sol->transport(); - - size_t nsp = gas->nSpecies(); - - - // create a 2D array to hold the outputs - int ntemps = 20; - Array2D output(nsp+3, ntemps); - - // main loop - for (int i = 0; i < ntemps; i++) { - temp = 500.0 + 100.0*i; - gas->setState_TP(temp, pres); - output(0,i) = temp; - output(1,i) = tr->viscosity(); - output(2,i) = tr->thermalConductivity(); - tr->getMixDiffCoeffs(&output(3,i)); - } - - // make a Tecplot data file and an Excel spreadsheet - std::string plotTitle = "transport example 1: " - "mixture-averaged transport properties"; - plotTransportSoln("tr1.dat", "TEC", plotTitle, *(sol->thermo()), output); - plotTransportSoln("tr1.csv", "XL", plotTitle, *(sol->thermo()), output); - - // print final temperature - cout << "Output files:" << endl - << " tr1.csv (Excel CSV file)" << endl - << " tr1.dat (Tecplot data file)" << endl; - } catch (CanteraError& err) { - // handle exceptions thrown by Cantera - std::cout << err.what() << std::endl; - cout << " terminating... " << endl; - appdelete(); - return -1; - } - return 0; -} diff --git a/test_problems/cxx_ex/transport_example2.cpp b/test_problems/cxx_ex/transport_example2.cpp deleted file mode 100644 index 0516a4d39bf..00000000000 --- a/test_problems/cxx_ex/transport_example2.cpp +++ /dev/null @@ -1,78 +0,0 @@ -///////////////////////////////////////////////////////////// -// -// mixture-averaged transport properties -// -///////////////////////////////////////////////////////////// - -// This file is part of Cantera. See License.txt in the top-level directory or -// at https://cantera.org/license.txt for license and copyright information. - -#include "cantera/transport.h" -#include "example_utils.h" -#include "cantera/thermo/IdealGasPhase.h" - -using namespace Cantera; -using std::cout; -using std::endl; - -int transport_example2(int job) -{ - try { - cout << "Multicomponent transport properties." << endl; - if (job > 0) { - cout << "Viscosity, thermal conductivity, and thermal diffusion\n" - " coefficients at 2 atm for a " - << "range of temperatures" << endl; - } - if (job <= 1) { - return 0; - } - - // create a gas mixture, and set its state - - auto sol = newSolution("gri30.yaml", "gri30", "Multi"); - auto gas = sol->thermo(); - double temp = 2000.0; - double pres = 2.0*OneAtm; - gas->setState_TPX(temp, pres, "H2:1.0, O2:0.5, CH4:0.1, N2:0.2"); - gas->equilibrate("TP"); - - // create a transport manager that implements - // multicomponent transport properties - - auto tr = sol->transport(); - size_t nsp = gas->nSpecies(); - - // create a 2D array to hold the outputs - int ntemps = 20; - Array2D output(nsp+3, ntemps); - - // main loop - for (int i = 0; i < ntemps; i++) { - temp = 500.0 + 100.0*i; - gas->setState_TP(temp, pres); - output(0,i) = temp; - output(1,i) = tr->viscosity(); - output(2,i) = tr->thermalConductivity(); - tr->getThermalDiffCoeffs(&output(3,i)); - } - - // make a Tecplot data file and an Excel spreadsheet - std::string plotTitle = "transport example 2: " - "multicomponent transport properties"; - plotTransportSoln("tr2.dat", "TEC", plotTitle, *(sol->thermo()), output); - plotTransportSoln("tr2.csv", "XL", plotTitle, *(sol->thermo()), output); - - // print final temperature - cout << "Output files:" << endl - << " tr2.csv (Excel CSV file)" << endl - << " tr2.dat (Tecplot data file)" << endl; - } catch (CanteraError& err) { - // handle exceptions thrown by Cantera - std::cout << err.what() << std::endl; - cout << " terminating... " << endl; - appdelete(); - return -1; - } - return 0; -} diff --git a/test_problems/cxx_samples/transport_mix_blessed.csv b/test_problems/cxx_samples/transport_mix_blessed.csv new file mode 100644 index 00000000000..9cc61e509b6 --- /dev/null +++ b/test_problems/cxx_samples/transport_mix_blessed.csv @@ -0,0 +1,21 @@ +Temperature (K),Viscosity (Pa*s),Thermal Conductivity (W/m*K),H2,H,O,O2,OH,H2O,HO2,H2O2,C,CH,CH2,CH2(S),CH3,CH4,CO,CO2,HCO,CH2O,CH2OH,CH3O,CH3OH,C2H,C2H2,C2H3,C2H4,C2H5,C2H6,HCCO,CH2CO,HCCOH,N,NH,NH2,NH3,NNH,NO,NO2,N2O,HNO,CN,HCN,H2CN,HCNN,HCNO,HOCN,HNCO,NCO,N2,AR,C3H7,C3H8,CH2CHO,CH3CHO 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+2400,4.00043e-05,0.81855,-5.56799e-06,-1.36999e-21,-1.3282e-21,-1.40375e-23,6.49791e-22,2.4888e-22,-2.77575e-21,1.58216e-22,-1.23029e-21,-7.90882e-22,1.06665e-21,1.16391e-21,-7.79777e-23,5.56799e-06,-3.91604e-22,-2.94938e-22,-1.89308e-22,-7.27552e-22,8.31106e-22,8.31106e-22,4.94197e-22,6.03452e-22,5.10307e-22,-2.7177e-22,4.78722e-22,4.40268e-22,4.67417e-22,2.02939e-22,-5.64773e-22,-5.64773e-22,6.68839e-22,-3.81873e-22,-3.62392e-22,5.18505e-22,-7.84275e-23,-1.52529e-22,4.21537e-22,2.49633e-21,1.01977e-21,3.2583e-22,1.72345e-21,1.89949e-22,4.92161e-22,8.76298e-22,8.76298e-22,8.76298e-22,9.3185e-23,-1.12427e-21,1.27067e-21,8.9821e-22,-2.46571e-22,-7.49883e-22,-4.98193e-22 From ba1b3e8215f55ce86a142eb8ff6864888727109d Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 19:20:38 -0400 Subject: [PATCH 09/19] [Test] Remove remaining cxx_ex sub-tests We have plenty of tests of the equilibrium solver for ideal gas mixtures, and the reaction path diagram test doesn't make a very good C++ example. --- test_problems/.gitignore | 3 - test_problems/SConscript | 5 - test_problems/cxx_ex/eq1_blessed.csv | 52 -- test_problems/cxx_ex/equil_example1.cpp | 105 ---- test_problems/cxx_ex/example_utils.h | 80 --- test_problems/cxx_ex/examples.cpp | 72 --- test_problems/cxx_ex/output_blessed.txt | 47 -- test_problems/cxx_ex/rxnpath_example1.cpp | 151 ------ test_problems/cxx_ex/silane.xml | 628 ---------------------- 9 files changed, 1143 deletions(-) delete mode 100644 test_problems/cxx_ex/eq1_blessed.csv delete mode 100644 test_problems/cxx_ex/equil_example1.cpp delete mode 100644 test_problems/cxx_ex/example_utils.h delete mode 100644 test_problems/cxx_ex/examples.cpp delete mode 100644 test_problems/cxx_ex/output_blessed.txt delete mode 100644 test_problems/cxx_ex/rxnpath_example1.cpp delete mode 100644 test_problems/cxx_ex/silane.xml diff --git a/test_problems/.gitignore b/test_problems/.gitignore index c02f68a300a..e234b1a5154 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -44,9 +44,6 @@ cathermo/testWaterPDSS/testWaterPDSS cathermo/testWaterTP/testWaterSSTP cathermo/wtWater/wtWater clib_test/clib_test -cxx_ex/cxx_examples -cxx_ex/eq1.csv -cxx_ex/eq1.dat cxx_samples/kin1.dat cxx_samples/kin1.csv cxx_samples/flamespeed.csv diff --git a/test_problems/SConscript b/test_problems/SConscript index 0e30d648831..d5c5e7f7efe 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -182,11 +182,6 @@ CompileAndTest('ISSPTester2', 'cathermo/VPissp') CompileAndTest('ChemEquil_ionizedGas', comparisons=[('table_blessed.csv', 'table.csv')]) #CompileAndTest('CpJump', 'CpJump', 'CpJump', 'output_blessed.txt') -CompileAndTest('cxx_ex', - comparisons=[('eq1_blessed.csv', 'eq1.csv')], - tolerance=3e-3, - threshold=1e-7, - artifacts=['eq1.dat']) diamond = CompileAndTest('diamondSurf-xml', 'diamondSurf', 'diamondSurf', 'runDiamond_blessed.out', options='diamond_blessed.xml') diff --git a/test_problems/cxx_ex/eq1_blessed.csv b/test_problems/cxx_ex/eq1_blessed.csv deleted file mode 100644 index 1e2ca6a9943..00000000000 --- a/test_problems/cxx_ex/eq1_blessed.csv +++ /dev/null @@ -1,52 +0,0 @@ -equilibrium example 1: chemical equilibrium, -Temperature (K),Pressure (Pa),H2,H,HE,SIH4,SI,SIH,SIH2,SIH3,H3SISIH,SI2H6,H2SISIH2,SI3H8,SI2,SI3 -500,1013.25,0.990006,6.92216e-20,0,0.00998878,2.87904e-30,7.66715e-27,2.18962e-18,9.60542e-15,1.21806e-20,5.58337e-06,7.35451e-16,1.73503e-08,7.21165e-35,6.24409e-31 -530,1013.25,0.990007,1.37159e-18,0,0.00998608,9.04542e-28,9.49565e-25,5.73955e-17,9.19533e-14,3.75067e-19,6.92449e-06,1.15054e-14,2.51179e-08,1.00286e-31,1.10766e-27 -560,1013.25,0.990009,1.97797e-17,0,0.009983,1.54484e-25,7.04873e-23,1.06312e-15,6.92186e-13,8.06148e-18,8.44666e-06,1.3529e-13,3.54127e-08,6.49105e-29,8.97582e-25 -590,1013.25,0.99001,2.17885e-16,0,0.00997955,1.57234e-23,3.38796e-21,1.46631e-14,4.2488e-12,1.27619e-16,1.01534e-05,1.24753e-12,4.87571e-08,2.19336e-26,3.73357e-22 -620,1013.25,0.990012,1.90628e-15,0,0.00997571,1.02724e-21,1.1223e-19,1.57106e-13,2.19e-11,1.55412e-15,1.20466e-05,9.33594e-12,6.57122e-08,4.24547e-24,8.76109e-20 -650,1013.25,0.990014,1.36746e-14,0,0.00997149,4.57739e-20,2.69625e-18,1.35363e-12,9.70884e-11,1.50853e-14,1.41262e-05,5.83154e-11,8.68702e-08,5.0782e-22,1.25296e-17 -680,1013.25,0.990017,8.25642e-14,0,0.00996688,1.46259e-18,4.89957e-17,9.65025e-12,3.77592e-10,1.20195e-13,1.63908e-05,3.11184e-10,1.12845e-07,3.99637e-20,1.16414e-15 -710,1013.25,0.990019,4.28821e-13,0,0.00996189,3.4937e-17,6.97437e-16,5.82939e-11,1.30966e-09,8.05572e-13,1.88378e-05,1.44636e-09,1.44265e-07,2.18001e-18,7.41155e-14 -740,1013.25,0.990022,1.95117e-12,0,0.00995651,6.46101e-16,8.00874e-15,3.04378e-10,4.10739e-09,4.63609e-12,2.14632e-05,5.95179e-09,1.81763e-07,8.61251e-17,3.38159e-12 -770,1013.25,0.990025,7.89841e-12,0,0.00995074,9.52823e-15,7.60545e-14,1.39712e-09,1.17846e-08,2.33129e-11,2.42622e-05,2.19851e-08,2.25966e-07,2.55737e-15,1.14852e-10 -800,1013.25,0.990028,2.88205e-11,0,0.00994452,1.1491e-13,6.1006e-13,5.71898e-09,3.12405e-08,1.03964e-10,2.72288e-05,7.37633e-08,2.7749e-07,5.89085e-14,2.9994e-09 -830,1013.25,0.990031,9.58626e-11,0,0.00993754,1.15797e-12,4.20888e-12,2.11347e-08,7.71711e-08,4.16419e-10,3.03547e-05,2.27067e-07,3.36901e-07,1.08152e-12,6.19231e-08 -860,1013.25,0.990037,2.93476e-10,0,0.00992686,9.93064e-12,2.53607e-11,7.12425e-08,1.78887e-07,1.51375e-09,3.36123e-05,6.4656e-07,4.04392e-07,1.61904e-11,1.03429e-06 -890,1013.25,0.990068,8.33879e-10,0,0.00987813,7.33954e-11,1.34806e-10,2.20303e-07,3.90238e-07,5.00682e-09,3.67305e-05,1.70399e-06,4.75273e-07,2.0026e-10,1.41212e-05 -920,1013.25,0.990338,2.21535e-09,0,0.00947376,4.58492e-10,6.18642e-10,6.09356e-07,7.79318e-07,1.42165e-08,3.70865e-05,3.91495e-06,4.95463e-07,1.9483e-09,0.000145159 -950,1013.25,0.991572,5.53996e-09,0,0.0076386,2.13463e-09,2.15782e-09,1.32334e-06,1.24834e-06,2.65215e-08,2.63168e-05,5.99229e-06,3.03827e-07,1.14869e-08,0.00075432 -980,1013.25,0.993434,1.31112e-08,0,0.00486966,7.04637e-09,5.43168e-09,2.13589e-06,1.5151e-06,2.89567e-08,1.16163e-05,5.43595e-06,9.12796e-08,3.68486e-08,0.00167503 -1010,1013.25,0.994832,2.94949e-08,0,0.00278981,1.89282e-08,1.13016e-08,2.92542e-06,1.58733e-06,2.39987e-08,4.54277e-06,3.78628e-06,2.353e-08,8.76231e-08,0.00236468 -1040,1013.25,0.99566,6.33409e-08,0,0.00155831,4.54471e-08,2.13198e-08,3.72071e-06,1.56845e-06,1.79964e-08,1.53159e-06,2.41126e-06,4.7146e-09,1.70846e-07,0.00277236 -1070,1013.25,0.996116,1.30369e-07,0,0.000877797,1.01424e-07,3.7876e-08,4.55579e-06,1.51352e-06,1.30714e-08,5.23457e-07,1.50161e-06,9.63426e-10,3.05675e-07,0.00299711 -1100,1013.25,0.996366,2.58077e-07,0,0.000504596,2.14253e-07,6.44712e-08,5.45418e-06,1.44703e-06,9.4513e-09,1.85725e-07,9.39066e-07,2.0808e-10,5.17933e-07,0.00312001 -1130,1013.25,0.996505,4.92903e-07,0,0.000297179,4.32608e-07,1.06077e-07,6.43098e-06,1.37928e-06,6.88008e-09,6.89596e-08,5.96015e-07,4.8074e-11,8.43712e-07,0.00318794 -1160,1013.25,0.996582,9.10799e-07,0,0.00017945,8.39959e-07,1.6958e-07,7.49609e-06,1.31443e-06,5.06558e-09,2.68393e-08,3.85447e-07,1.19107e-11,1.33209e-06,0.00322601 -1190,1013.25,0.996626,1.63236e-06,0,0.000111035,1.57484e-06,2.64315e-07,8.65628e-06,1.25401e-06,3.77851e-09,1.09385e-08,2.5427e-07,3.15985e-12,2.04832e-06,0.00324749 -1220,1013.25,0.99665,2.84389e-06,0,7.03201e-05,2.86038e-06,4.02666e-07,9.91621e-06,1.19836e-06,2.85633e-09,4.65842e-09,1.71067e-07,8.94816e-13,3.07731e-06,0.00325938 -1250,1013.25,0.996662,4.82612e-06,0,4.55221e-05,5.046e-06,6.00764e-07,1.12791e-05,1.14734e-06,2.18755e-09,2.06787e-09,1.17286e-07,2.69476e-13,4.52754e-06,0.00326537 -1280,1013.25,0.996665,7.99222e-06,0,3.00811e-05,8.66492e-06,8.79231e-07,1.27469e-05,1.10061e-06,1.69633e-09,9.54299e-10,8.18634e-08,8.59699e-14,6.53497e-06,0.00326735 -1310,1013.25,0.99666,1.29373e-05,0,2.02633e-05,1.45113e-05,1.26399e-06,1.43205e-05,1.05775e-06,1.3309e-09,4.5668e-10,5.81058e-08,2.89443e-14,9.26704e-06,0.00326616 -1340,1013.25,0.996648,2.05016e-05,0,1.38967e-05,2.37411e-05,1.78711e-06,1.59995e-05,1.01832e-06,1.05565e-09,2.26069e-10,4.18929e-08,1.02468e-14,1.29261e-05,0.00326199 -1370,1013.25,0.996627,3.18495e-05,0,9.69089e-06,3.80007e-05,2.48757e-06,1.77824e-05,9.81904e-07,8.45816e-10,1.15492e-10,3.0645e-08,3.80107e-15,1.77524e-05,0.00325454 -1400,1013.25,0.996594,4.85662e-05,0,6.8637e-06,5.95866e-05,3.41202e-06,1.96659e-05,9.48089e-07,6.83976e-10,6.07545e-11,2.27186e-08,1.47255e-15,2.40244e-05,0.0032431 -1430,1013.25,0.996545,7.27761e-05,0,4.93176e-06,9.16368e-05,4.61528e-06,2.16444e-05,9.1648e-07,5.57738e-10,3.2838e-11,1.70494e-08,5.93866e-16,3.20578e-05,0.00322653 -1460,1013.25,0.996475,0.000107282,0,3.59101e-06,0.000138353,6.16054e-06,2.37097e-05,8.86681e-07,4.58178e-10,1.81984e-11,1.29369e-08,2.48539e-16,4.21992e-05,0.00320328 -1490,1013.25,0.996375,0.000155731,0,2.64683e-06,0.000205241,8.11898e-06,2.58498e-05,8.58297e-07,3.78801e-10,1.03189e-11,9.91302e-09,1.07605e-16,5.48129e-05,0.00317129 -1520,1013.25,0.996238,0.000222803,0,1.97265e-06,0.000299364,1.05686e-05,2.8048e-05,8.30913e-07,3.14819e-10,5.97392e-12,7.66057e-09,4.80437e-17,7.0259e-05,0.00312797 -1550,1013.25,0.996051,0.000314431,0,1.48488e-06,0.00042955,1.35916e-05,3.0281e-05,8.04093e-07,2.62691e-10,3.52333e-12,5.96155e-09,2.20485e-17,8.88566e-05,0.00307014 -1580,1013.25,0.995799,0.000438047,0,1.12752e-06,0.000606528,1.72701e-05,3.25176e-05,7.77367e-07,2.19743e-10,2.11204e-12,4.66428e-09,1.03646e-17,0.00011083,0.00299404 -1610,1013.25,0.995465,0.000602855,0,8.6255e-07,0.00084288,2.16792e-05,3.4716e-05,7.50219e-07,1.83956e-10,1.28353e-12,3.66195e-09,4.97186e-18,0.000136228,0.0028954 -1640,1013.25,0.995028,0.000820132,0,6.63801e-07,0.00115268,2.68764e-05,3.68218e-05,7.22084e-07,1.53794e-10,7.88569e-13,2.87857e-09,2.42354e-18,0.00016482,0.00276964 -1670,1013.25,0.994465,0.00110356,0,5.13063e-07,0.00155063,3.28864e-05,3.87646e-05,6.92342e-07,1.28085e-10,4.88212e-13,2.25957e-09,1.19473e-18,0.00019596,0.00261227 -1700,1013.25,0.993751,0.00146958,0,3.9752e-07,0.00205043,3.96806e-05,4.04562e-05,6.60325e-07,1.0594e-10,3.03457e-13,1.7655e-09,5.92334e-19,0.000228426,0.00241951 -1730,1013.25,0.992861,0.00193775,0,3.08058e-07,0.00266212,4.715e-05,4.17881e-05,6.25335e-07,8.66911e-11,1.88538e-13,1.36776e-09,2.9342e-19,0.000260273,0.00218934 -1760,1013.25,0.991771,0.00253118,0,2.38146e-07,0.00338805,5.50742e-05,4.26323e-05,5.86689e-07,6.98599e-11,1.1648e-13,1.04564e-09,1.44097e-19,0.000288734,0.0019229 -1790,1013.25,0.990462,0.00327691,0,1.8308e-07,0.00421763,6.3091e-05,4.28475e-05,5.43813e-07,5.51278e-11,7.1117e-14,7.84319e-10,6.95117e-20,0.000310301,0.00162621 -1820,1013.25,0.988925,0.00420636,0,1.39469e-07,0.00512174,7.06825e-05,4.22942e-05,4.96409e-07,4.232e-11,4.26092e-14,5.73378e-10,3.25917e-20,0.000321132,0.00131177 -1850,1013.25,0.987159,0.00535582,0,1.04889e-07,0.00604945,7.72045e-05,4.08672e-05,4.4472e-07,3.13842e-11,2.48659e-14,4.05645e-10,1.46877e-20,0.000317969,0.000999051 -1880,1013.25,0.985168,0.00676687,0,7.76215e-08,0.00693209,8.19993e-05,3.85453e-05,3.89851e-07,2.23473e-11,1.40429e-14,2.76011e-10,6.30047e-21,0.000299542,0.000712083 -1910,1013.25,0.982952,0.00848683,0,5.64319e-08,0.00769948,8.45987e-05,3.54437e-05,3.33955e-07,1.52357e-11,7.65012e-15,1.80104e-10,2.56023e-21,0.000267841,0.000473131 -1940,1013.25,0.980487,0.0105691,0,4.03518e-08,0.00830454,8.49298e-05,3.18237e-05,2.79947e-07,9.97286e-12,4.02965e-15,1.13006e-10,9.89071e-22,0.000228063,0.000294369 -1970,1013.25,0.977715,0.0130734,0,2.84932e-08,0.00873957,8.33499e-05,2.8024e-05,2.30633e-07,6.32127e-12,2.06911e-15,6.87602e-11,3.67729e-22,0.000186605,0.000173784 diff --git a/test_problems/cxx_ex/equil_example1.cpp b/test_problems/cxx_ex/equil_example1.cpp deleted file mode 100644 index 5f6e629deb9..00000000000 --- a/test_problems/cxx_ex/equil_example1.cpp +++ /dev/null @@ -1,105 +0,0 @@ -///////////////////////////////////////////////////////////// -// -// chemical equilibrium -// -///////////////////////////////////////////////////////////// - -// This file is part of Cantera. See License.txt in the top-level directory or -// at https://cantera.org/license.txt for license and copyright information. - -#include "example_utils.h" - -#include "cantera/base/Solution.h" -#include "cantera/thermo/IdealGasPhase.h" - -#include - -using namespace Cantera; -//------------------------------------------------------------------- - -// utility functions for plotting - -template -void makeEquilDataLabels(const G& gas, V& names) -{ - size_t nsp = gas->nSpecies(); - names.resize(nsp + 2); - names[0] = "Temperature (K)"; - names[1] = "Pressure (Pa)"; - for (size_t k = 0; k < nsp; k++) { - names[2+k] = gas->speciesName(k); - } -} - -template -void plotEquilSoln(const std::string& fname, const std::string& fmt, - const std::string& title, const G& gas, const A& soln) -{ - std::vector names; - makeEquilDataLabels(gas, names); - writePlotFile(fname, fmt, title, names, soln); -} -//----------------------------------------------------------------- - - -// Equilibrium example. This is written as a function so that one -// driver program can run multiple examples. -// The action taken depends on input parameter job: -// job = 0: print a one-line description of the example. -// job = 1: print a longer description -// job = 2: print description, then run the example. - - -int equil_example1(int job) -{ - std::cout << "Chemical equilibrium." << std::endl; - if (job > 0) { - std::cout << "Equilibrium composition and pressure for a " - << "range of temperatures at constant density." - << std::endl << std::endl; - } - if (job <= 1) { - return 0; - } - - // create a gas mixture, and set its state - auto sol = newSolution("silane.xml", "silane"); - auto gas = sol->thermo(); - size_t nsp = gas->nSpecies(); - - int ntemps = 50; // number of temperatures - Array2D output(nsp+2, ntemps); - - // main loop - double temp; - double thigh = gas->maxTemp(); - double tlow = 500.0; - double dt = (thigh - tlow)/(ntemps); - double pres = 0.01*OneAtm; - for (int i = 0; i < ntemps; i++) { - temp = tlow + dt*i; - if (temp > gas->maxTemp()) { - break; - } - gas->setState_TPX(temp, pres, "SIH4:0.01, H2:0.99"); - - gas->equilibrate("TP"); - output(0,i) = temp; - output(1,i) = gas->pressure(); - gas->getMoleFractions(&output(2,i)); - - } - - // make a Tecplot data file and an Excel spreadsheet - std::string plotTitle = "equilibrium example 1: " - "chemical equilibrium"; - plotEquilSoln("eq1.dat", "TEC", plotTitle, gas, output); - plotEquilSoln("eq1.csv", "XL", plotTitle, gas, output); - - std::cout << "Output files:" << std::endl - << " eq1.csv (Excel CSV file)" << std::endl - << " eq1.dat (Tecplot data file)" << std::endl; - - return 0; - -} diff --git a/test_problems/cxx_ex/example_utils.h b/test_problems/cxx_ex/example_utils.h deleted file mode 100644 index 6b949ee6239..00000000000 --- a/test_problems/cxx_ex/example_utils.h +++ /dev/null @@ -1,80 +0,0 @@ -#ifndef CT_EXAMPLE_UTILS_H -#define CT_EXAMPLE_UTILS_H - -#include "cantera/base/Array.h" -#include "cantera/base/plots.h" - -// Save the temperature, density, pressure, and mole fractions at one -// time -template -void saveSoln(int i, double time, const G& gas, A& soln) -{ - soln(0,i) = time; - soln(1,i) = gas.temperature(); - soln(2,i) = gas.density(); - soln(3,i) = gas.pressure(); - gas.getMoleFractions(&soln(4,i)); -} - -template -void saveSoln(double time, const G& gas, A& soln) -{ - soln.resize(static_cast(soln.nRows()), - static_cast(soln.nColumns()) + 1); - int back = static_cast(soln.nColumns()) - 1; - soln(0,back) = time; - soln(1,back) = gas.temperature(); - soln(2,back) = gas.density(); - soln(3,back) = gas.pressure(); - size_t nsp = gas.nSpecies(); - for (size_t k = 0; k < nsp; k++) { - soln(4+k,back) = gas.moleFraction(k); - } -} - -template -void makeDataLabels(const G& gas, V& names) -{ - size_t nsp = gas.nSpecies(); - names.resize(nsp + 4); - names[0] = "time (s)"; - names[1] = "Temperature (K)"; - names[2] = "Density (kg/m3)"; - names[3] = "Pressure (Pa)"; - for (size_t k = 0; k < nsp; k++) { - names[4+k] = gas.speciesName(k); - } -} - -template -void plotSoln(const std::string& fname, const std::string& fmt, - const std::string& title, const G& gas, const A& soln) -{ - std::vector names; - makeDataLabels(gas, names); - writePlotFile(fname, fmt, title, names, soln); -} - -template -void makeTransportDataLabels(const G& gas, V& names) -{ - size_t nsp = gas.nSpecies(); - names.resize(nsp + 3); - names[0] = "Temperature (K)"; - names[1] = "Viscosity ()"; - names[2] = "Thermal Conductivity (W/m-K)"; - for (size_t k = 0; k < nsp; k++) { - names[3+k] = gas.speciesName(k); - } -} - -template -void plotTransportSoln(const std::string& fname, const std::string& fmt, - const std::string& title, const G& gas, const A& soln) -{ - std::vector names; - makeTransportDataLabels(gas, names); - writePlotFile(fname, fmt, title, names, soln); -} - -#endif diff --git a/test_problems/cxx_ex/examples.cpp b/test_problems/cxx_ex/examples.cpp deleted file mode 100644 index e9e1973cd98..00000000000 --- a/test_problems/cxx_ex/examples.cpp +++ /dev/null @@ -1,72 +0,0 @@ -#include "cantera/base/ctexceptions.h" - -#include -#include - -using namespace Cantera; -using namespace std; - -#define NUM_EXAMPLES 1 - -int equil_example1(int job); -int rxnpath_example1(int job); - -typedef int (*exfun)(int n); - -int run_example(int n, exfun f, int job = 2) -{ - cout << "\n\n\n\n>>>>> example " << n+1 << "\n\nDescription: " << endl; - return f(job); -} - -// array of example functions -exfun fex[] = {equil_example1, - }; //, rxnpath_example1}; - - -// main program -int main(int argc, char** argv) -{ -#if defined(_MSC_VER) && _MSC_VER < 1900 - _set_output_format(_TWO_DIGIT_EXPONENT); -#endif - int example_num = 0; - cout << endl - << "-----------------------------------" << endl - << " Cantera C++ examples " << endl - << "-----------------------------------" << endl; - - if (argc > 1) { - string v1 = string(argv[1]); - if (v1 == "-h") { - cout << "\nusage: examples \n\nwhere " - "is the example number to run." << endl; - cout << "if is omitted, all examples are run." - << endl << endl; - cout << "Examples: " << endl; - for (int i = 0; i < NUM_EXAMPLES; i++) { - cout << "(" << i+1 << ") "; - fex[i](0); - cout << endl; - } - return 0; - } else { - example_num = atoi(argv[1]); - } - } - try { - if (example_num == 0) { - for (int j = 0; j < NUM_EXAMPLES; j++) { - run_example(j, fex[j], 2); - } - } else if (example_num > 0 && example_num <= NUM_EXAMPLES) { - run_example(example_num-1, fex[example_num-1], 2); - } - - return 0; - } catch (CanteraError& err) { - std::cerr << err.what() << std::endl; - cerr << "program terminating." << endl; - return -1; - } -} diff --git a/test_problems/cxx_ex/output_blessed.txt b/test_problems/cxx_ex/output_blessed.txt deleted file mode 100644 index f9bce373cc7..00000000000 --- a/test_problems/cxx_ex/output_blessed.txt +++ /dev/null @@ -1,47 +0,0 @@ - ------------------------------------ - Cantera C++ examples ------------------------------------ - - - - ->>>>> example 1 - -Description: -Chemical equilibrium. -Equilibrium composition and pressure for a range of temperatures at constant density. - -CanteraWarning: NasaPoly2::validate: -For species SI2H6, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 19.8328 - Value computed using high-temperature polynomial: 19.9055 - -CanteraWarning: NasaPoly2::validate: -For species SI2H6, discontinuity in s/R detected at Tmid = 1000 - Value computed using low-temperature polynomial: 49.5493 - Value computed using high-temperature polynomial: 49.7214 - -CanteraWarning: NasaPoly2::validate: -For species SI3H8, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 29.3028 - Value computed using high-temperature polynomial: 29.4297 - -CanteraWarning: NasaPoly2::validate: -For species SI3H8, discontinuity in s/R detected at Tmid = 1000 - Value computed using low-temperature polynomial: 65.9731 - Value computed using high-temperature polynomial: 66.2781 - -CanteraWarning: NasaPoly2::validate: -For species SI2, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 74.0115 - Value computed using high-temperature polynomial: 74.0387 - -CanteraWarning: NasaPoly2::validate: -For species SI2, discontinuity in s/R detected at Tmid = 1000 - Value computed using low-temperature polynomial: 32.8813 - Value computed using high-temperature polynomial: 32.9489 - -Output files: - eq1.csv (Excel CSV file) - eq1.dat (Tecplot data file) diff --git a/test_problems/cxx_ex/rxnpath_example1.cpp b/test_problems/cxx_ex/rxnpath_example1.cpp deleted file mode 100644 index dd1289edee6..00000000000 --- a/test_problems/cxx_ex/rxnpath_example1.cpp +++ /dev/null @@ -1,151 +0,0 @@ -///////////////////////////////////////////////////////////// -// -// reaction path diagrams -// -///////////////////////////////////////////////////////////// - -// This file is part of Cantera. See License.txt in the top-level directory or -// at https://cantera.org/license.txt for license and copyright information. - -#include "cantera/zerodim.h" -#include "example_utils.h" -#include "cantera/kinetics/ReactionPath.h" -#include "cantera/thermo/IdealGasPhase.h" - -using namespace Cantera; -using std::cout; -using std::endl; - -void writeRxnPathDiagram(double time, ReactionPathBuilder& b, - Kinetics& kin, std::ostream& logfile, std::ostream& outfile) -{ - // create a new empty diagram - ReactionPathDiagram d; - - // show the details of which reactions contribute to the flux - d.show_details = false; - - // set the threshold for the minimum flux relative value that will - // be plotted - d.threshold = 0.001; - - // color for bold lines - d.bold_color = "orange"; - - // color for normal-weight lines - d.normal_color = "steelblue"; - - // color for dashed lines - d.dashed_color = "gray"; - - // options for the 'dot' program - d.dot_options = "center=1;size=\"6,9\";ratio=auto"; - - // minimum relative flux for bold lines - d.bold_min = 0.0; - - // maximum relative flux for dashed lines - d.dashed_max = 0.01; - - // minimum relative flux for labels - d.label_min = 0.01; - - // autoscale - d.scale = -1; - - // set to either NetFlow or OneWayFlow - d.flow_type = NetFlow; //OneWayFlow; - - // arrow width. If < 0, then scale with flux value - d.arrow_width = -2.0; - - // title - d.title = fmt::format("time = {} (s)", time); - - // build the diagram following elemental nitrogen - b.build(kin, "N", logfile, d); - - // write an input file for 'dot' - d.exportToDot(outfile); - -} - - -int rxnpath_example1(int job) -{ - try { - - cout << "Reaction path diagram movies with file gri30.cti." << endl; - if (job >= 1) { - cout << "Generate reaction path diagrams following nitrogen\n" - << "as a function of time for constant-pressure ignition of a\n" - << "hydrogen/oxygen/nitrogen" - " mixture \nbeginning at T = 1001 K and P = 1 atm." << endl; - } - if (job < 2) { - return 0; - } - - // create an ideal gas mixture that corresponds to GRI-Mech - // 3.0 - auto sol = newSolution("gri30.yaml", "gri30", "None"); - auto gas = sol->thermo(); - gas->setState_TPX(1001.0, OneAtm, "H2:2.0, O2:1.0, N2:4.0"); - - // create a reactor - Reactor r; - r.insert(sol); - - // create a reservoir to represent the environment - Reservoir env; - env.insert(sol); - - // create a flexible, insulating wall between the reactor and the - // environment - Wall w; - w.install(r,env); - - // set the "Vdot coefficient" to a large value, in order to - // approach the constant-pressure limit; see the documentation - // for class Reactor - w.setExpansionRateCoeff(1.e9); - w.setArea(1.0); - - double tm; - double dt = 1.e-5; // interval at which output is written - int nsteps = 100; // number of intervals - - // create a container object to run the simulation - // and add the reactor to it - ReactorNet& sim = *(new ReactorNet()); - sim.addReactor(r); - - // create a reaction path diagram builder - ReactionPathBuilder b; - std::ofstream rplog("rp1.log"); // log file - std::ofstream rplot("rp1.dot"); // output file - b.init(rplog, *(sol->kinetics())); // initialize - - // main loop - for (int i = 1; i <= nsteps; i++) { - tm = i*dt; - sim.advance(tm); - writeRxnPathDiagram(tm, b, *(sol->kinetics()), rplog, rplot); - } - - // print final temperature - cout << "Output files:" << endl - << " rp1.log (log file)" << endl - << " rp1.dot (input file for dot)" << endl; - cout << "To generate the diagrams in Postscript, execute the command" << endl << endl - << "dot -Tps rp1.dot > rp1.ps" << endl << endl - << "Get dot for Windows here: http://blue.caltech.edu/dot.exe" << endl; - } catch (CanteraError& err) { - // handle exceptions thrown by Cantera - std::cout << err.what() << std::endl; - cout << " terminating... " << endl; - appdelete(); - return -1; - } - return 0; -} diff --git a/test_problems/cxx_ex/silane.xml b/test_problems/cxx_ex/silane.xml deleted file mode 100644 index aa05d0b78db..00000000000 --- a/test_problems/cxx_ex/silane.xml +++ /dev/null @@ -1,628 +0,0 @@ - - - - - - - Si H He - - H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6 - H2SISIH2 SI3H8 SI2 SI3 - - - 300.0 - 101325.0 - - - - - - - - - - - - H:2 - TPIS78 - - - - 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, - -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 - - - - 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, - 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 - - - - linear - 38.000 - 2.920 - 0.000 - 0.790 - 280.000 - - - - - - H:1 - L 7/88 - - - - 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, - -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 - - - - 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, - 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 - - - - atom - 145.000 - 2.050 - 0.000 - 0.000 - 0.000 - - - - - - He:1 - 120186 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 9.153488000E-01 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, 9.153489000E-01 - - - - atom - 10.200 - 2.580 - 0.000 - 0.000 - 0.000 - - - - - - H:4 Si:1 - 90784 - - - - 1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09, - 1.371208900E-12, 3.113410500E+03, 1.232185500E+01 - - - - 7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09, - -4.524157100E-13, 3.198212700E+03, 1.524225700E+01 - - - - nonlinear - 207.600 - 4.080 - 0.000 - 0.000 - 1.000 - - - - - - Si:1 - J 3/67 - - - - 3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09, - 9.121363100E-13, 5.333903200E+04, 2.727320400E+00 - - - - 2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11, - 5.796332900E-15, 5.343705400E+04, 5.220405700E+00 - - - - atom - 3036.000 - 2.910 - 0.000 - 0.000 - 0.000 - - - - - - H:1 Si:1 - 121986 - - - - 3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09, - 1.472131000E-12, 4.507593000E+04, 9.350778000E-01 - - - - 3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10, - 7.051799000E-14, 4.516898000E+04, 4.193487000E+00 - - - - linear - 95.800 - 3.660 - 0.000 - 0.000 - 1.000 - - - - - - H:2 Si:1 - 42489 - - - - 3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10, - -9.898824000E-13, 3.147397000E+04, 4.436585000E+00 - - - - 4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10, - 4.741018000E-14, 3.110484000E+04, 2.930745000E-01 - - - - nonlinear - 133.100 - 3.800 - 0.000 - 0.000 - 1.000 - - - - - - H:3 Si:1 - 42489 - - - - 2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09, - 3.052670000E-13, 2.270173000E+04, 7.347948000E+00 - - - - 5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10, - 8.468490000E-14, 2.190233000E+04, -4.291368000E+00 - - - - nonlinear - 170.300 - 3.940 - 0.000 - 0.000 - 1.000 - - - - - - H:4 Si:2 - 111191 - - - - 3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09, - -1.116293000E-12, 3.590825000E+04, 8.825191000E+00 - - - - 1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11, - 1.855053000E-14, 3.297169000E+04, -3.264598000E+01 - - - - nonlinear - 312.600 - 4.600 - 0.000 - 0.000 - 1.000 - - - - - - H:6 Si:2 - 90784 - - - - 6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08, - -8.901085400E-12, 7.932787500E+03, 1.862740300E+01 - - - - 3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09, - -7.137868200E-13, 7.532184200E+03, 6.132175400E+00 - - - - nonlinear - 301.300 - 4.830 - 0.000 - 0.000 - 1.000 - - - - - - H:4 Si:2 - 42489 - - - - 5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09, - 2.864345000E-12, 2.956915000E+04, 7.605133000E-01 - - - - 8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10, - 1.188727000E-13, 2.832748000E+04, -2.004478000E+01 - - - - nonlinear - 312.600 - 4.600 - 0.000 - 0.000 - 1.000 - - - - - - H:8 Si:3 - 90784 - - - - 7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08, - -1.661172900E-11, 1.207126300E+04, 2.153250700E+01 - - - - 6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09, - -9.676938400E-13, 1.129720500E+04, -2.747565400E+00 - - - - nonlinear - 331.200 - 5.560 - 0.000 - 0.000 - 1.000 - - - - - - Si:2 - 90784 - - - - 2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09, - -2.787368900E-12, 6.987073800E+04, 9.278950300E+00 - - - - 4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10, - -2.516111100E-14, 6.969470700E+04, 3.862736600E+00 - - - - linear - 3036.000 - 3.280 - 0.000 - 0.000 - 1.000 - - - - - - Si:3 - J 3/67 - - - - 4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08, - -2.783287500E-12, 7.476632400E+04, 3.442167100E+00 - - - - 7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12, - -2.567083700E-15, 7.414669900E+04, -1.036527400E+01 - - - - nonlinear - 3036.000 - 3.550 - 0.000 - 0.000 - 1.000 - - - - - - - - SIH4 + H [=] SIH3 + H2 - - - 7.800000E+11 - 0 - 2260.000000 - - - SIH4:1.0 H:1 - H2:1 SIH3:1.0 - - - - - SIH4 + M [=] SIH3 + H + M - - - 3.910000E+12 - 0 - 89356.000000 - - - SIH4:1.0 - H:1 SIH3:1.0 - - - - - SIH3 + H [=] SIH2 + H2 - - - 7.800000E+11 - 0 - 2260.000000 - - - H:1 SIH3:1.0 - H2:1 SIH2:1.0 - - - - - SI + SI + M [=] SI2 + M - - - 2.470000E+10 - 0 - 1178.000000 - - - SI:2.0 - SI2:1.0 - - - - - SIH4 + SIH2 [=] H3SISIH + H2 - - - 1.300000E+10 - 0 - 0.000000 - - - SIH4:1.0 SIH2:1 - H2:1 H3SISIH:1.0 - - - - - SIH + H2 [=] SIH2 + H - - - 4.800000E+11 - 0 - 23.640000 - - - H2:1 SIH:1.0 - H:1 SIH2:1.0 - - - - - SIH + SIH4 [=] H3SISIH + H - - - 1.600000E+11 - 0 - 0.000000 - - - SIH4:1 SIH:1.0 - H:1 H3SISIH:1.0 - - - - - SI + H2 [=] SIH + H - - - 1.500000E+12 - 0 - 31.800000 - - - H2:1 SI:1.0 - H:1 SIH:1.0 - - - - - SIH4 (+ M) [=] SIH2 + H2 (+ M) - - - 3.119000E+09 - 1.669 - 54710.000000 - - - 5.214000E+26 - -3.5449999999999999 - 57550.000000 - - SI2H6:4 SIH4:4 - -0.4984 888.3 209.4 2760 - - SIH4:1.0 - H2:1 SIH2:1.0 - - - - - H3SISIH (+ M) [=] H2SISIH2 (+ M) - - - 2.540000E+13 - -0.22389999999999999 - 5381.000000 - - - 1.099000E+30 - -5.7649999999999997 - 9152.000000 - - SI2H6:4 SIH4:4 - -0.4202 214.5 103 136.3 - - H3SISIH:1.0 - H2SISIH2:1.0 - - - - - SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M) - - - 3.730000E+12 - 0.99199999999999999 - 50850.000000 - - - 4.360000E+73 - -17.260000000000002 - 59303.000000 - - SI2H6:4 SIH4:4 - 0.4157 365.3 3102 9.724 - - SI3H8:1.0 - SIH4:1.0 H3SISIH:1 - - - - - SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M) - - - 6.970000E+12 - 0.96909999999999996 - 52677.000000 - - - 1.730000E+66 - -15.07 - 60491.000000 - - SI2H6:4 SIH4:4 - -3.47e-05 442 2412 128.3 - - SI3H8:1.0 - SI2H6:1 SIH2:1.0 - - - - - SI2H6 (+ M) [=] H2 + H3SISIH (+ M) - - - 9.086000E+09 - 1.8340000000000001 - 54197.000000 - - - 1.945000E+41 - -7.7720000000000002 - 59023.000000 - - SI2H6:4 SIH4:4 - -0.1224 793.3 2400 11.39 - - SI2H6:1.0 - H2:1.0 H3SISIH:1 - - - - - SI2H6 (+ M) [=] SIH4 + SIH2 (+ M) - - - 1.810000E+10 - 1.7470000000000001 - 50203.000000 - - - 5.090000E+50 - -10.369999999999999 - 56034.000000 - - SI2H6:4 SIH4:4 - 4.375e-05 438.5 2726 438.2 - - SI2H6:1.0 - SIH4:1.0 SIH2:1 - - - From e9b5d1997add1db038ebf01cd36c68ef2b5cfc31 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 20:12:36 -0400 Subject: [PATCH 10/19] [SCons/Test] Enable comparisons of profile data in regression tests This is the same method used for profile comparisons in the Python test suite. These comparisons are skipped (with a warning) if Numpy is not installed. --- site_scons/buildutils.py | 87 ++++++++++++++++++++++++++++++++++++++++ test_problems/SConscript | 10 +++-- 2 files changed, 94 insertions(+), 3 deletions(-) diff --git a/site_scons/buildutils.py b/site_scons/buildutils.py index 9893aaf94b8..eb7ee35de97 100644 --- a/site_scons/buildutils.py +++ b/site_scons/buildutils.py @@ -19,6 +19,11 @@ from distutils.version import LooseVersion, StrictVersion import distutils.sysconfig +try: + import numpy as np +except ImportError: + np = None + class DefineDict(object): """ A dictionary-like object which generates appropriate preprocessor @@ -165,6 +170,13 @@ def regression_test(target, source, env): print('FAILED') diff |= d + for blessed,output in env['test_profiles']: + print("Comparing '{}' with '{}'".format(blessed, output)) + d = compareProfiles(env, pjoin(dir, blessed), pjoin(dir, output)) + if d: + print('FAILED') + diff |= d + del testResults.tests[env['active_test_name']] if diff or code: @@ -277,6 +289,81 @@ def compareTextFiles(env, file1, file2): return 0 +def compareProfiles(env, ref_file, sample_file): + """ + Compare two 2D arrays of spatial or time profiles. Each data set should + contain the time or space coordinate in the first column and data series + to be compared in successive columns. + + The coordinates in each data set do not need to be the same: The data from + the second data set will be interpolated onto the coordinates in the first + data set before being compared. This means that the range of the "sample" + data set should be at least as long as the "reference" data set. + + After interpolation, each data point must satisfy a combined relative and absolute + error criterion specified by `rtol` and `atol`. + """ + atol = env['test_csv_threshold'] + rtol = env['test_csv_tolerance'] + xtol = env['test_csv_tolerance'] + + if not np: + print('WARNING: skipping profile comparison because numpy is not available') + return 0 + + reference = np.genfromtxt(ref_file, delimiter=',').T + sample = np.genfromtxt(sample_file, delimiter=',').T + assert reference.shape[0] == sample.shape[0] + + # trim header rows if present + if np.isnan(sample[0,0]) and np.isnan(reference[0,0]): + reference = reference[:, 1:] + sample = sample[:, 1:] + assert not np.isnan(reference).any() + assert not np.isnan(sample).any() + + nVars = reference.shape[0] + nTimes = reference.shape[1] + + bad = [] + template = '{0:9.4e} {1: 3d} {2:14.7e} {3:14.7e} {4:9.3e} {5:9.3e} {6:9.3e}' + for i in range(1, nVars): + scale = max(max(abs(reference[i])), reference[i].ptp(), + max(abs(sample[i])), sample[i].ptp()) + slope = np.zeros(nTimes) + slope[1:] = np.diff(reference[i]) / np.diff(reference[0]) * reference[0].ptp() + + comp = np.interp(reference[0], sample[0], sample[i]) + for j in range(nTimes): + a = reference[i,j] + b = comp[j] + abserr = abs(a-b) + relerr = abs(a-b) / (scale + atol) + + # error that can be accounted for by shifting the profile along + # the time / spatial coordinate + xerr = abserr / (abs(slope[j]) + atol) + + if abserr > atol and relerr > rtol and xerr > xtol: + bad.append((reference[0][j], i, a, b, abserr, relerr, xerr)) + + footer = [] + maxrows = 10 + if len(bad) > maxrows: + bad.sort(key=lambda row: -row[5]) + footer += ['Plus {0} more points exceeding error thresholds.'.format(len(bad)-maxrows)] + bad = bad[:maxrows] + + if bad: + header = ['Failed series comparisons:', + 'coordinate comp. reference val test value abs. err rel. err pos. err', + '---------- --- -------------- -------------- --------- --------- ---------'] + print('\n'.join(header + [template.format(*row) for row in bad] + footer)) + return 1 + else: + return 0 + + def getPrecision(x): """ Return the number corresponding to the least significant digit of diff --git a/test_problems/SConscript b/test_problems/SConscript index d5c5e7f7efe..5485d399fcb 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -37,7 +37,8 @@ PASSED_FILES = {} class Test(object): def __init__(self, testName, subdir=None, programName=None, blessedName='output_blessed.txt', arguments=(), options='', - artifacts=(), comparisons=(), tolerance=1e-5, threshold=1e-14, + artifacts=(), comparisons=(), profiles=(), + tolerance=1e-5, threshold=1e-14, dependencies=(), source_files=()): self.subdir = subdir or testName self.programName = programName or testName @@ -48,6 +49,7 @@ class Test(object): if isinstance(self.artifacts, str): self.artifacts = [self.artifacts] self.comparisons = comparisons + self.profiles = profiles self.tolerance = tolerance # error tolerance for CSV comparison self.threshold = threshold # error threshold for CSV comparison self.source_files = source_files @@ -71,8 +73,9 @@ class Test(object): run = localenv.RegressionTest(pjoin(self.subdir, self.passedFile), command, active_test_name=testName, test_blessed_file=blessedName, test_command_options=options, - test_comparisons=comparisons, test_csv_threshold=threshold, - test_csv_tolerance=tolerance, test_ignoreLines=()) + test_comparisons=comparisons, test_profiles=profiles, + test_csv_threshold=threshold, test_csv_tolerance=tolerance, + test_ignoreLines=()) localenv.Depends(env['test_results'], run) localenv.Depends(run, env['build_targets']) @@ -105,6 +108,7 @@ class Test(object): files += [self.passedFile, outName] files += list(self.artifacts) files += [comp[1] for comp in self.comparisons] + files += [comp[1] for comp in self.profiles] files = [pjoin(os.getcwd(), self.subdir, name) for name in files] uniqueName = 'clean-%s-' % self.testName From f97362fb3fc3b5c592bc255b049a255e2a611b49 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 20:18:57 -0400 Subject: [PATCH 11/19] [Test] Add regression test using C++ Blasius BVP sample --- samples/cxx/bvp/BoundaryValueProblem.h | 10 +- samples/cxx/bvp/blasius.cpp | 2 +- test_problems/.gitignore | 1 + test_problems/SConscript | 3 + test_problems/cxx_samples/blasius_blessed.csv | 252 ++++++++++++++++++ 5 files changed, 265 insertions(+), 3 deletions(-) create mode 100644 test_problems/cxx_samples/blasius_blessed.csv diff --git a/samples/cxx/bvp/BoundaryValueProblem.h b/samples/cxx/bvp/BoundaryValueProblem.h index 3a097bf6fc3..5feb07aa012 100644 --- a/samples/cxx/bvp/BoundaryValueProblem.h +++ b/samples/cxx/bvp/BoundaryValueProblem.h @@ -162,14 +162,20 @@ class BoundaryValueProblem : public Cantera::Domain1D if (dotitles) { f << ztitle << ", "; for (m = 0; m < nc; m++) { - f << componentName(m) << ", "; + f << componentName(m); + if (m != nc - 1) { + f << ", "; + } } f << std::endl; } for (n = 0; n < np; n++) { f << z(n) << ", "; for (m = 0; m < nc; m++) { - f << m_sim->value(1, m, n) << ", "; + f << m_sim->value(1, m, n); + if (m != nc - 1) { + f << ", "; + } } f << std::endl; } diff --git a/samples/cxx/bvp/blasius.cpp b/samples/cxx/bvp/blasius.cpp index 64eca7b793f..82f3e43b4a8 100644 --- a/samples/cxx/bvp/blasius.cpp +++ b/samples/cxx/bvp/blasius.cpp @@ -110,7 +110,7 @@ int main() // Solve the equations, refining the grid as needed eqs.solve(1); // write the solution to a CSV file. - eqs.writeCSV(); + eqs.writeCSV("blasius.csv"); return 0; } catch (Cantera::CanteraError& err) { std::cerr << err.what() << std::endl; diff --git a/test_problems/.gitignore b/test_problems/.gitignore index e234b1a5154..a52c73c7b0f 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -44,6 +44,7 @@ cathermo/testWaterPDSS/testWaterPDSS cathermo/testWaterTP/testWaterSSTP cathermo/wtWater/wtWater clib_test/clib_test +cxx_samples/blasius.csv cxx_samples/kin1.dat cxx_samples/kin1.csv cxx_samples/flamespeed.csv diff --git a/test_problems/SConscript b/test_problems/SConscript index 5485d399fcb..163c94edb60 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -226,6 +226,9 @@ CompileAndTest('clib', 'clib_test', 'clib_test', extensions=['^clib_test.c'], libs=['cantera_shared']) # C++ Samples +Test('cxx-bvp', 'cxx_samples', '#build/samples/cxx/bvp/blasius', None, + profiles=[('blasius_blessed.csv', 'blasius.csv')], + tolerance=1e-4) Test('cxx-combustor', 'cxx_samples', '#build/samples/cxx/combustor/combustor', None, comparisons=[('combustor_cxx_blessed.csv', 'combustor_cxx.csv')], threshold=1e-10, tolerance=2e-4) diff --git a/test_problems/cxx_samples/blasius_blessed.csv b/test_problems/cxx_samples/blasius_blessed.csv new file mode 100644 index 00000000000..e54d8ca44d5 --- /dev/null +++ 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5.92548, 0.999989 +7.6875, 5.98798, 0.999991 +7.75, 6.05048, 0.999992 +7.8125, 6.11298, 0.999994 +7.875, 6.17548, 0.999995 +7.9375, 6.23798, 0.999996 +8, 6.30048, 0.999997 +8.0625, 6.36298, 0.999997 +8.125, 6.42548, 0.999998 +8.1875, 6.48798, 0.999998 +8.25, 6.55048, 0.999999 +8.3125, 6.61298, 0.999999 +8.375, 6.67548, 0.999999 +8.4375, 6.73798, 0.999999 +8.5, 6.80048, 0.999999 +8.5625, 6.86298, 1 +8.625, 6.92548, 1 +8.6875, 6.98798, 1 +8.75, 7.05048, 1 +8.8125, 7.11298, 1 +8.875, 7.17548, 1 +8.9375, 7.23798, 1 +9, 7.30048, 1 +9.0625, 7.36298, 1 +9.125, 7.42548, 1 +9.1875, 7.48798, 1 +9.25, 7.55048, 1 +9.3125, 7.61298, 1 +9.375, 7.67548, 1 +9.4375, 7.73798, 1 +9.5, 7.80048, 1 +9.5625, 7.86298, 1 +9.625, 7.92548, 1 +9.6875, 7.98798, 1 +9.75, 8.05048, 1 +9.8125, 8.11298, 1 +9.875, 8.17548, 1 +9.9375, 8.23798, 1 +10, 8.30048, 1 From dcfeacf35240ead364b8baf38fbf96f83a954fea Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 20:32:44 -0400 Subject: [PATCH 12/19] [Test] Use rankine C++ sample for regression test --- test_problems/.gitignore | 2 - test_problems/SConscript | 3 +- .../cxx_samples/rankine_blessed.txt | 0 .../rankine_democxx/output_blessed.txt | 7 -- test_problems/rankine_democxx/rankine.cpp | 81 ------------------- 5 files changed, 2 insertions(+), 91 deletions(-) rename samples/cxx/rankine/output_0_blessed.txt => test_problems/cxx_samples/rankine_blessed.txt (100%) delete mode 100644 test_problems/rankine_democxx/output_blessed.txt delete mode 100644 test_problems/rankine_democxx/rankine.cpp diff --git a/test_problems/.gitignore b/test_problems/.gitignore index a52c73c7b0f..a460b83a47c 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -70,8 +70,6 @@ python/tut1/gri30.xml python/tut2/diamond.xml python/tut2/gri30.xml python/tut4/gri30.xml -rankine_democxx/liquidvapor.xml -rankine_democxx/rankine silane_equil/silane_equil surfSolverTest/results.txt surfSolverTest/results2.txt diff --git a/test_problems/SConscript b/test_problems/SConscript index 163c94edb60..dd0c0cd680c 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -196,7 +196,6 @@ CompileAndTest('mixGasTransport') CompileAndTest('multiGasTransport') CompileAndTest('pureFluid', 'pureFluidTest') -CompileAndTest('rankine_democxx') CompileAndTest('silane_equil') CompileAndTest('stoichSolidKinetics') CompileAndTest('surfkin') @@ -243,6 +242,8 @@ Test('cxx-gas-transport', 'cxx_samples', '#build/samples/cxx/gas_transport/gas_transport', None, comparisons=[('transport_mix_blessed.csv', 'transport_mix.csv'), ('transport_multi_blessed.csv', 'transport_multi.csv')]) +Test('cxx-rankine', 'cxx_samples', '#build/samples/cxx/rankine/rankine', + 'rankine_blessed.txt') if env['f90_interface'] == 'y': Test('f90-demo', 'fortran', '#build/samples/f90/demo', 'f90_demo_blessed.txt', diff --git a/samples/cxx/rankine/output_0_blessed.txt b/test_problems/cxx_samples/rankine_blessed.txt similarity index 100% rename from samples/cxx/rankine/output_0_blessed.txt rename to test_problems/cxx_samples/rankine_blessed.txt diff --git a/test_problems/rankine_democxx/output_blessed.txt b/test_problems/rankine_democxx/output_blessed.txt deleted file mode 100644 index 10c3ada8329..00000000000 --- a/test_problems/rankine_democxx/output_blessed.txt +++ /dev/null @@ -1,7 +0,0 @@ - 1 300 101325 -1.58581e+07 3913.17 0 - 2s 300.014 800000 -1.58574e+07 3913.17 0 - 2 300.126 800000 -1.58569e+07 3914.73 0 - 3 443.624 800000 -1.32016e+07 10182.9 1 - 4s 373.177 101325 -1.3553e+07 10182.9 0.89 - 4 373.177 101325 -1.34827e+07 10371.3 0.92 -efficiency = 0.105873 diff --git a/test_problems/rankine_democxx/rankine.cpp b/test_problems/rankine_democxx/rankine.cpp deleted file mode 100644 index 646da340236..00000000000 --- a/test_problems/rankine_democxx/rankine.cpp +++ /dev/null @@ -1,81 +0,0 @@ -// An open Rankine cycle - -#include "cantera/thermo/PureFluidPhase.h" - -using namespace Cantera; - -std::map h, s, T, P, x; -std::vector states; - -template -void saveState(F& fluid, std::string name) -{ - h[name] = fluid.enthalpy_mass(); - s[name] = fluid.entropy_mass(); - T[name] = fluid.temperature(); - P[name] = fluid.pressure(); - x[name] = fluid.vaporFraction(); - states.push_back(name); -} - -void printStates() -{ - for (auto& name : states) { - writelog(" {:5s} {:10.6g} {:10.6g} {:12.6g} {:12.6g} {:5.2g}\n", - name, T[name], P[name], h[name], s[name], x[name]); - } -} - -int openRankine() -{ - double etap = 0.6; // pump isentropic efficiency - double etat = 0.8; // turbine isentropic efficiency - double phigh = 8.0e5; // high pressure - - PureFluidPhase w; - w.initThermoFile("liquidvapor.yaml", "water"); - - // begin with water at 300 K, 1 atm - w.setState_TP(300.0, OneAtm); - saveState(w,"1"); - - // pump water to 0.8 MPa - w.setState_SP(s["1"], phigh); - saveState(w,"2s"); - double h2 = (h["2s"] - h["1"])/etap + h["1"]; - w.setState_HP(h2, phigh); - saveState(w,"2"); - - // heat to saturated vapor - w.setState_Psat(phigh, 1.0); - saveState(w,"3"); - - // expand to 1 atm - w.setState_SP(s["3"], OneAtm); - saveState(w,"4s"); - double work_s = h["3"] - h["4s"]; - double work = etat*work_s; - w.setState_HP(h["3"] - work, OneAtm); - saveState(w,"4"); - - printStates(); - - double heat_in = h["3"] - h["2"]; - double efficiency = work/heat_in; - - writelog("efficiency = {:8.6g}", efficiency); - return 0; -} - -int main() -{ -#if defined(_MSC_VER) && _MSC_VER < 1900 - _set_output_format(_TWO_DIGIT_EXPONENT); -#endif - try { - return openRankine(); - } catch (CanteraError& err) { - writelog(err.what()); - return -1; - } -} From 453af475b52038ad3cbcc0e1adf86b71b93dd50d Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 26 Jun 2020 22:54:38 -0400 Subject: [PATCH 13/19] [Samples] Remove non-functional NASA_coeffs C++ sample --- samples/cxx/NASA_coeffs/NASA_coeffs.cpp | 81 --------- samples/cxx/NASA_coeffs/output_0_blessed.txt | 167 ------------------- samples/cxx/SConscript | 1 - 3 files changed, 249 deletions(-) delete mode 100644 samples/cxx/NASA_coeffs/NASA_coeffs.cpp delete mode 100644 samples/cxx/NASA_coeffs/output_0_blessed.txt diff --git a/samples/cxx/NASA_coeffs/NASA_coeffs.cpp b/samples/cxx/NASA_coeffs/NASA_coeffs.cpp deleted file mode 100644 index 9bef969cb55..00000000000 --- a/samples/cxx/NASA_coeffs/NASA_coeffs.cpp +++ /dev/null @@ -1,81 +0,0 @@ -#include "cantera/thermo/IdealGasPhase.h" // defines class IdealGasPhase - -#include - -using namespace Cantera; - -// The program is put into a function so that error handling code can -// be conveniently put around the whole thing. See main() below. - -void demoprog() -{ - writelog("\n**** Testing modifying NASA polynomial coefficients ****\n"); - - auto sol = newSolution("h2o2.yaml", "ohmech"); - auto gas = sol->thermo(); - int nsp = gas->nSpecies(); - - int type; - double c[15]; - double minTemp, maxTemp, refPressure; - - // get a reference to the species thermo property manager - MultiSpeciesThermo& sp = gas->speciesThermo(); - - int n, j; - - // these constants define the location of coefficient "a6" in the - // cofficient array c. The c array contains Tmid in the first - // location, followed by the 7 low-temperature coefficients, then - // the seven high-temperature ones. - for (n = 0; n < nsp; n++) { - writelog("\n\n {} (original):", gas->speciesName(n)); - - // get the NASA coefficients in array c - sp.reportParams(n, type, c, minTemp, maxTemp, refPressure); - - // print the unmodified NASA coefficients - writelog("\n "); - for (j = 1; j < 8; j++) { - writelog(" A{} ", j); - } - writelog("\n low:"); - for (j = 1; j < 8; j++) { - writelog(" {:10.4E} ", c[j]); - } - - writelog("\n high:"); - for (j = 8; j < 15; j++) { - writelog(" {:10.4E} ", c[j]); - } - writelog("\n "); - - // print the modified NASA coefficients - writelog("\n\n {} (modified):", gas->speciesName(n).c_str()); - writelog("\n "); - for (j = 1; j < 8; j++) { - writelog(" A{} ", j); - } - writelog("\n low:"); - for (j = 1; j < 8; j++) { - writelog(" {:10.4E} ", c[j]); - } - - writelog("\n high:"); - for (j = 8; j < 15; j++) { - writelog(" {:10.4E} ", c[j]); - } - writelog("\n"); - } -} - - - -int main() -{ - try { - demoprog(); - } catch (CanteraError& err) { - std::cout << err.what() << std::endl; - } -} diff --git a/samples/cxx/NASA_coeffs/output_0_blessed.txt b/samples/cxx/NASA_coeffs/output_0_blessed.txt deleted file mode 100644 index d25c73599f6..00000000000 --- a/samples/cxx/NASA_coeffs/output_0_blessed.txt +++ /dev/null @@ -1,167 +0,0 @@ - - -**** Testing modifying NASA polynomial coefficients **** - - - - H2 (original): - A1 A2 A3 A4 A5 A6 A7 - low: 2.3443E+00 7.9805E-03 -1.9478E-05 2.0157E-08 -7.3761E-12 -9.1794E+02 6.8301E-01 - high: 3.3373E+00 -4.9402E-05 4.9946E-07 -1.7957E-10 2.0026E-14 -9.5016E+02 -3.2050E+00 - - -**** WARNING **** -For species H2, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 12.488. - Value computed using high-temperature polynomial: 2.48802. - - - H2 (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 2.3443E+00 7.9805E-03 -1.9478E-05 2.0157E-08 -7.3761E-12 9.0821E+03 6.8301E-01 - high: 3.3373E+00 -4.9402E-05 4.9946E-07 -1.7957E-10 2.0026E-14 -9.5016E+02 -3.2050E+00 - - - H (original): - A1 A2 A3 A4 A5 A6 A7 - low: 2.5000E+00 7.0533E-13 -1.9959E-15 2.3008E-18 -9.2773E-22 2.5474E+04 -4.4668E-01 - high: 2.5000E+00 -2.3084E-11 1.6156E-14 -4.7352E-18 4.9820E-22 2.5474E+04 -4.4668E-01 - - -**** WARNING **** -For species H, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 37.9737. - Value computed using high-temperature polynomial: 27.9737. - - - H (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 2.5000E+00 7.0533E-13 -1.9959E-15 2.3008E-18 -9.2773E-22 3.5474E+04 -4.4668E-01 - high: 2.5000E+00 -2.3084E-11 1.6156E-14 -4.7352E-18 4.9820E-22 2.5474E+04 -4.4668E-01 - - - O (original): - A1 A2 A3 A4 A5 A6 A7 - low: 3.1683E+00 -3.2793E-03 6.6431E-06 -6.1281E-09 2.1127E-12 2.9122E+04 2.0519E+00 - high: 2.5694E+00 -8.5974E-05 4.1948E-08 -1.0018E-11 1.2283E-15 2.9218E+04 4.7843E+00 - - -**** WARNING **** -For species O, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 41.7557. - Value computed using high-temperature polynomial: 31.7557. - - - O (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 3.1683E+00 -3.2793E-03 6.6431E-06 -6.1281E-09 2.1127E-12 3.9122E+04 2.0519E+00 - high: 2.5694E+00 -8.5974E-05 4.1948E-08 -1.0018E-11 1.2283E-15 2.9218E+04 4.7843E+00 - - - O2 (original): - A1 A2 A3 A4 A5 A6 A7 - low: 3.7825E+00 -2.9967E-03 9.8473E-06 -9.6813E-09 3.2437E-12 -1.0639E+03 3.6577E+00 - high: 3.2825E+00 1.4831E-03 -7.5797E-07 2.0947E-10 -2.1672E-14 -1.0885E+03 5.4532E+00 - - -**** WARNING **** -For species O2, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 12.731. - Value computed using high-temperature polynomial: 2.731. - - - O2 (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 3.7825E+00 -2.9967E-03 9.8473E-06 -9.6813E-09 3.2437E-12 8.9361E+03 3.6577E+00 - high: 3.2825E+00 1.4831E-03 -7.5797E-07 2.0947E-10 -2.1672E-14 -1.0885E+03 5.4532E+00 - - - OH (original): - A1 A2 A3 A4 A5 A6 A7 - low: 3.9920E+00 -2.4013E-03 4.6179E-06 -3.8811E-09 1.3641E-12 3.6151E+03 -1.0393E-01 - high: 3.0929E+00 5.4843E-04 1.2651E-07 -8.7946E-11 1.1741E-14 3.8587E+03 4.4767E+00 - - -**** WARNING **** -For species OH, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 17.2483. - Value computed using high-temperature polynomial: 7.24829. - - - OH (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 3.9920E+00 -2.4013E-03 4.6179E-06 -3.8811E-09 1.3641E-12 1.3615E+04 -1.0393E-01 - high: 3.0929E+00 5.4843E-04 1.2651E-07 -8.7946E-11 1.1741E-14 3.8587E+03 4.4767E+00 - - - H2O (original): - A1 A2 A3 A4 A5 A6 A7 - low: 4.1986E+00 -2.0364E-03 6.5204E-06 -5.4880E-09 1.7720E-12 -3.0294E+04 -8.4903E-01 - high: 3.0340E+00 2.1769E-03 -1.6407E-07 -9.7042E-11 1.6820E-14 -3.0004E+04 4.9668E+00 - - -**** WARNING **** -For species H2O, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: -15.9574. - Value computed using high-temperature polynomial: -25.9574. - - - H2O (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 4.1986E+00 -2.0364E-03 6.5204E-06 -5.4880E-09 1.7720E-12 -2.0294E+04 -8.4903E-01 - high: 3.0340E+00 2.1769E-03 -1.6407E-07 -9.7042E-11 1.6820E-14 -3.0004E+04 4.9668E+00 - - - HO2 (original): - A1 A2 A3 A4 A5 A6 A7 - low: 4.3018E+00 -4.7491E-03 2.1158E-05 -2.4276E-08 9.2923E-12 2.9481E+02 3.7167E+00 - high: 4.0172E+00 2.2398E-03 -6.3366E-07 1.1425E-10 -1.0791E-14 1.1186E+02 3.7851E+00 - - -**** WARNING **** -For species HO2, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 15.0642. - Value computed using high-temperature polynomial: 5.06416. - - - HO2 (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 4.3018E+00 -4.7491E-03 2.1158E-05 -2.4276E-08 9.2923E-12 1.0295E+04 3.7167E+00 - high: 4.0172E+00 2.2398E-03 -6.3366E-07 1.1425E-10 -1.0791E-14 1.1186E+02 3.7851E+00 - - - H2O2 (original): - A1 A2 A3 A4 A5 A6 A7 - low: 4.2761E+00 -5.4282E-04 1.6734E-05 -2.1577E-08 8.6245E-12 -1.7703E+04 3.4351E+00 - high: 4.1650E+00 4.9083E-03 -1.9014E-06 3.7119E-10 -2.8791E-14 -1.7862E+04 2.9162E+00 - - -**** WARNING **** -For species H2O2, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: -1.78939. - Value computed using high-temperature polynomial: -11.7894. - - - H2O2 (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 4.2761E+00 -5.4282E-04 1.6734E-05 -2.1577E-08 8.6245E-12 -7.7026E+03 3.4351E+00 - high: 4.1650E+00 4.9083E-03 -1.9014E-06 3.7119E-10 -2.8791E-14 -1.7862E+04 2.9162E+00 - - - AR (original): - A1 A2 A3 A4 A5 A6 A7 - low: 2.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 -7.4538E+02 4.3660E+00 - high: 2.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 -7.4538E+02 4.3660E+00 - - -**** WARNING **** -For species AR, discontinuity in h/RT detected at Tmid = 1000 - Value computed using low-temperature polynomial: 11.7546. - Value computed using high-temperature polynomial: 1.75462. - - - AR (modified): - A1 A2 A3 A4 A5 A6 A7 - low: 2.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 9.2546E+03 4.3660E+00 - high: 2.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 -7.4538E+02 4.3660E+00 - \ No newline at end of file diff --git a/samples/cxx/SConscript b/samples/cxx/SConscript index a29bf8b151b..57db125bfdb 100644 --- a/samples/cxx/SConscript +++ b/samples/cxx/SConscript @@ -8,7 +8,6 @@ samples = [ ('flamespeed', 'flamespeed', ['cpp'], False), ('kinetics1', 'kinetics1', ['cpp'], False), ('gas_transport', 'gas_transport', ['cpp'], False), - ('NASA_coeffs', 'NASA_coeffs', ['cpp'], False), ('rankine', 'rankine', ['cpp'], False), ('LiC6_electrode', 'LiC6_electrode', ['cpp'], False), ('openmp_ignition', 'openmp_ignition', ['cpp'], True), From 0b53727666cbdb8de32026582587e86abd56321f Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sat, 27 Jun 2020 14:46:18 -0400 Subject: [PATCH 14/19] [Input] Allow use of subdirectories within Cantera data directories This provides the ability to organize data files included with Cantera and differentiate data which is useful for different purposes, e.g. sample data which is only meant to demonstrate capabilities and may not be physically meaningful. See Cantera/enhancements#22. Fixes #774 --- SConstruct | 14 +++- .../sample-data}/LiC6_electrodebulk.yaml | 0 interfaces/cython/.gitignore | 14 +--- interfaces/cython/setup.py.in | 2 +- samples/cxx/LiC6_electrode/LiC6_electrode.cpp | 2 +- src/base/application.cpp | 67 ++++++++++++------- src/base/application.h | 17 ++--- 7 files changed, 66 insertions(+), 50 deletions(-) rename {samples/cxx/LiC6_electrode => data/sample-data}/LiC6_electrodebulk.yaml (100%) diff --git a/SConstruct b/SConstruct index 027df1dceec..276f9b1e0be 100644 --- a/SConstruct +++ b/SConstruct @@ -79,7 +79,9 @@ if 'clean' in COMMAND_LINE_TARGETS: removeDirectory('interfaces/cython/Cantera.egg-info') removeDirectory('interfaces/python_minimal/Cantera_minimal.egg-info') for name in os.listdir('interfaces/cython/cantera/data/'): - if name != '__init__.py': + if os.path.isdir('interfaces/cython/cantera/data/' + name): + removeDirectory('interfaces/cython/cantera/data/' + name) + elif name != '__init__.py': removeFile('interfaces/cython/cantera/data/' + name) removeDirectory('interfaces/cython/cantera/test/data/test_subdir') for name in os.listdir('interfaces/cython/cantera/test/data/'): @@ -1614,6 +1616,14 @@ for xml in mglob(env, 'data/inputs', 'xml'): for yaml in mglob(env, "data", "yaml"): dest = pjoin("build", "data", yaml.name) build(env.Command(dest, yaml.path, Copy("$TARGET", "$SOURCE"))) +for subdir in os.listdir('data'): + if os.path.isdir(pjoin('data', subdir)): + for yaml in mglob(env, pjoin("data", subdir), "yaml"): + dest = pjoin("build", "data", subdir, yaml.name) + if not os.path.exists(pjoin("build", "data", subdir)): + os.makedirs(pjoin("build", "data", subdir)) + build(env.Command(dest, yaml.path, Copy("$TARGET", "$SOURCE"))) + if addInstallActions: # Put headers in place @@ -1621,7 +1631,7 @@ if addInstallActions: install(env.RecursiveInstall, '$inst_incdir', 'include/cantera') # Data files - install('$inst_datadir', mglob(env, 'build/data', 'cti', 'xml', 'yaml')) + install(env.RecursiveInstall, '$inst_datadir', 'build/data') ### List of libraries needed to link to Cantera ### diff --git a/samples/cxx/LiC6_electrode/LiC6_electrodebulk.yaml b/data/sample-data/LiC6_electrodebulk.yaml similarity index 100% rename from samples/cxx/LiC6_electrode/LiC6_electrodebulk.yaml rename to data/sample-data/LiC6_electrodebulk.yaml diff --git a/interfaces/cython/.gitignore b/interfaces/cython/.gitignore index 0601b64abfc..c76ec86cfad 100644 --- a/interfaces/cython/.gitignore +++ b/interfaces/cython/.gitignore @@ -1,17 +1,7 @@ cantera/*.cpp cantera/*.c -cantera/data/*.cti -cantera/data/*.xml -cantera/data/*.yaml -cantera/data/*.yml -cantera/test/data/*.cti -cantera/test/data/*.xml -cantera/test/data/*.inp -cantera/test/data/*.dat -cantera/test/data/*.csv -cantera/test/data/*.yaml -cantera/test/data/*.yml -cantera/test/data/test_subdir +cantera/data +cantera/test/data setup.py scripts/ctml_writer.py scripts/ctml_writer diff --git a/interfaces/cython/setup.py.in b/interfaces/cython/setup.py.in index e2ba11053b3..59d63041604 100644 --- a/interfaces/cython/setup.py.in +++ b/interfaces/cython/setup.py.in @@ -93,7 +93,7 @@ setup( 'Topic :: Scientific/Engineering :: Chemistry', ], package_data = { - 'cantera.data': ['*.*'], + 'cantera.data': ['*.*', '*/*.*'], 'cantera.test.data': ['*.*', '*/*.*'], 'cantera.examples': ['*/*.*'], 'cantera': ["@py_extension@", '*.pxd'], diff --git a/samples/cxx/LiC6_electrode/LiC6_electrode.cpp b/samples/cxx/LiC6_electrode/LiC6_electrode.cpp index 95f0f1c1ff2..14f3cdd3161 100644 --- a/samples/cxx/LiC6_electrode/LiC6_electrode.cpp +++ b/samples/cxx/LiC6_electrode/LiC6_electrode.cpp @@ -9,7 +9,7 @@ void calc_potentials() suppress_deprecation_warnings(); double Tk = 273.15 + 25.0; - std::string filename = "LiC6_electrodebulk.yaml"; + std::string filename = "sample-data/LiC6_electrodebulk.yaml"; std::string phasename = "LiC6_and_Vacancies"; std::unique_ptr electrodebulk(newPhase(filename,phasename)); std::string intercalatingSpeciesName("Li(C6)"); diff --git a/src/base/application.cpp b/src/base/application.cpp index 5aee1c39c0b..4a8a869dc21 100644 --- a/src/base/application.cpp +++ b/src/base/application.cpp @@ -412,6 +412,7 @@ std::string Application::findInputFile(const std::string& name) std::unique_lock dirLock(dir_mutex); string::size_type islash = name.find('/'); string::size_type ibslash = name.find('\\'); + string::size_type icolon = name.find(':'); std::vector& dirs = inputDirs; // Expand "~/" to user's home directory, if possible @@ -421,36 +422,54 @@ std::string Application::findInputFile(const std::string& name) home = getenv("USERPROFILE"); // Windows systems } if (home) { - return home + name.substr(1, npos); - } - } - - if (islash == string::npos && ibslash == string::npos) { - size_t nd = dirs.size(); - for (size_t i = 0; i < nd; i++) { - string inname = dirs[i] + "/" + name; - std::ifstream fin(inname); + string full_name = home + name.substr(1, npos); + std::ifstream fin(full_name); if (fin) { - return inname; + return full_name; + } else { + throw CanteraError("Application::findInputFile", + "Input file '{}' not found", name); } } - string msg = "\nInput file " + name + " not found in director"; - msg += (nd == 1 ? "y " : "ies "); - for (size_t i = 0; i < nd; i++) { - msg += "\n'" + dirs[i] + "'"; - if (i+1 < nd) { - msg += ", "; - } + } + + // If this is an absolute path, just look for the file there + if (islash == 0 || ibslash == 0 + || (icolon == 1 && (ibslash == 2 || islash == 2))) + { + std::ifstream fin(name); + if (fin) { + return name; + } else { + throw CanteraError("Application::findInputFile", + "Input file '{}' not found", name); } - msg += "\n\n"; - msg += "To fix this problem, either:\n"; - msg += " a) move the missing files into the local directory;\n"; - msg += " b) define environment variable CANTERA_DATA to\n"; - msg += " point to the directory containing the file."; - throw CanteraError("Application::findInputFile", msg); } - return name; + // Search the Cantera data directories for the input file, and return + // the full path if a match is found + size_t nd = dirs.size(); + for (size_t i = 0; i < nd; i++) { + string full_name = dirs[i] + "/" + name; + std::ifstream fin(full_name); + if (fin) { + return full_name; + } + } + string msg = "\nInput file " + name + " not found in director"; + msg += (nd == 1 ? "y " : "ies "); + for (size_t i = 0; i < nd; i++) { + msg += "\n'" + dirs[i] + "'"; + if (i+1 < nd) { + msg += ", "; + } + } + msg += "\n\n"; + msg += "To fix this problem, either:\n"; + msg += " a) move the missing files into the local directory;\n"; + msg += " b) define environment variable CANTERA_DATA to\n"; + msg += " point to the directory containing the file."; + throw CanteraError("Application::findInputFile", msg); } Application* Application::s_app = 0; diff --git a/src/base/application.h b/src/base/application.h index 87b62cd4c29..bad1eb18c31 100644 --- a/src/base/application.h +++ b/src/base/application.h @@ -247,23 +247,20 @@ class Application /*! * This routine will search for a file in the default locations specified * for the application. See the routine setDefaultDirectories() listed - * above. + * above. The first directory searched is usually the current working + * directory. * - * The default set of directories specified for the application will be - * searched if a '/' or an '\\' is not found in the name. If either is found - * then a relative path name is presumed, and the default directories are - * not searched. + * The default set of directories will not be searched if an absolute path + * (for example, one starting with `/` or `C:\`) or a path relative to the + * user's home directory (for example, starting with `~/`) is specified. * * The presence of the file is determined by whether the file can be * opened for reading by the current user. * * @param name Name of the input file to be searched for - * @return The absolute path name of the first matching file is - * returned. If a relative path name is indicated, the relative path - * name is returned. + * @return The absolute path name of the first matching file * - * If the file is not found, a message is written to stdout and a - * CanteraError exception is thrown. + * If the file is not found a CanteraError exception is thrown. * * @ingroup inputfiles */ From 1dc22584eb695709a050e983110b7301d04d4c81 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sat, 27 Jun 2020 14:57:24 -0400 Subject: [PATCH 15/19] [Test] Add regression test of C++ LiC6_electrode sample --- samples/cxx/LiC6_electrode/LiC6_electrode.cpp | 6 +++--- samples/cxx/LiC6_electrode/potentials_blessed.dat | 10 ---------- test_problems/SConscript | 3 +++ test_problems/cxx_samples/LiC6_electrode_blessed.csv | 10 ++++++++++ 4 files changed, 16 insertions(+), 13 deletions(-) delete mode 100644 samples/cxx/LiC6_electrode/potentials_blessed.dat create mode 100644 test_problems/cxx_samples/LiC6_electrode_blessed.csv diff --git a/samples/cxx/LiC6_electrode/LiC6_electrode.cpp b/samples/cxx/LiC6_electrode/LiC6_electrode.cpp index 14f3cdd3161..382c18859d8 100644 --- a/samples/cxx/LiC6_electrode/LiC6_electrode.cpp +++ b/samples/cxx/LiC6_electrode/LiC6_electrode.cpp @@ -16,8 +16,8 @@ void calc_potentials() size_t intercalatingSpeciesIdx = electrodebulk->speciesIndex(intercalatingSpeciesName); size_t nsp_tot = electrodebulk->nSpecies(); - std::ofstream fout("potentials_output.dat", std::ofstream::out); - fout << "x[LiC6] ChemPotential[LiC6] ChemPotential[C6] Uref ActCoeff[LiC6] ActCoeff[C6] dlnActCoeffdx[LiC6] dlnActCoeffdx[C6]" << std::endl; + std::ofstream fout("LiC6_electrode_output.csv", std::ofstream::out); + fout << "x[LiC6], ChemPotential[LiC6], ChemPotential[C6], Uref ActCoeff[LiC6], ActCoeff[C6], dlnActCoeffdx[LiC6], dlnActCoeffdx[C6]" << std::endl; vector_fp spvals(nsp_tot); vector_fp actCoeff(nsp_tot); @@ -54,7 +54,7 @@ void calc_potentials() electrodebulk->getdlnActCoeffdlnX_diag(dlnActCoeffdlnX_diag.data()); electrodebulk->getActivityCoefficients(actCoeff.data()); - fout << fmt::format("{} {} {} {} {} {} {} {}\n", + fout << fmt::format("{}, {}, {}, {}, {}, {}, {}, {}\n", xv[0], spvals[0], spvals[1], Uref, actCoeff[0], actCoeff[1], dlnActCoeffdlnX_diag[0], dlnActCoeffdlnX_diag[1]); } diff --git a/samples/cxx/LiC6_electrode/potentials_blessed.dat b/samples/cxx/LiC6_electrode/potentials_blessed.dat deleted file mode 100644 index f7dcfa2793c..00000000000 --- a/samples/cxx/LiC6_electrode/potentials_blessed.dat +++ /dev/null @@ -1,10 +0,0 @@ -x[LiC6] ChemPotential[LiC6] ChemPotential[C6] Uref ActCoeff[LiC6] ActCoeff[C6] dlnActCoeffdx[LiC6] dlnActCoeffdx[C6] -0.6 -1.27915e+07 -4.0265e+06 0.0908429 1.05164 0.492638 0.0907127 0.0907127 -0.6375 -1.26186e+07 -4.30768e+06 0.0861362 1.0613 0.48531 0.200612 0.200612 -0.675 -1.24454e+07 -4.63856e+06 0.0809124 1.07484 0.473671 0.229316 0.229316 -0.7125 -1.22826e+07 -5.00757e+06 0.0754005 1.08739 0.461396 0.193278 0.193278 -0.75 -1.21341e+07 -5.41192e+06 0.0696706 1.0968 0.450748 0.142257 0.142257 -0.7875 -1.19995e+07 -5.85996e+06 0.0636315 1.10287 0.442609 0.0766133 0.0766133 -0.825 -1.18827e+07 -6.34599e+06 0.0573836 1.10353 0.441766 -0.0712113 -0.0712113 -0.8625 -1.1793e+07 -6.82907e+06 0.0514475 1.09443 0.462697 -0.309379 -0.309379 -0.9 -1.17309e+07 -7.28939e+06 0.046033 1.07544 0.528389 -0.492206 -0.492206 diff --git a/test_problems/SConscript b/test_problems/SConscript index dd0c0cd680c..59a190ba080 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -242,6 +242,9 @@ Test('cxx-gas-transport', 'cxx_samples', '#build/samples/cxx/gas_transport/gas_transport', None, comparisons=[('transport_mix_blessed.csv', 'transport_mix.csv'), ('transport_multi_blessed.csv', 'transport_multi.csv')]) +Test('cxx-LiC6-electrode', 'cxx_samples', + '#build/samples/cxx/LiC6_electrode/LiC6_electrode', None, + comparisons=[('LiC6_electrode_blessed.csv', 'LiC6_electrode_output.csv')]) Test('cxx-rankine', 'cxx_samples', '#build/samples/cxx/rankine/rankine', 'rankine_blessed.txt') diff --git a/test_problems/cxx_samples/LiC6_electrode_blessed.csv b/test_problems/cxx_samples/LiC6_electrode_blessed.csv new file mode 100644 index 00000000000..647af22a261 --- /dev/null +++ b/test_problems/cxx_samples/LiC6_electrode_blessed.csv @@ -0,0 +1,10 @@ +x[LiC6], ChemPotential[LiC6], ChemPotential[C6], Uref, ActCoeff[LiC6], ActCoeff[C6], dlnActCoeffdx[LiC6], dlnActCoeffdx[C6] +0.6, -1.27915e+07, -4.0265e+06, 0.0908429, 1.05164, 0.492638, 0.0907127, 0.0907127 +0.6375, -1.26186e+07, -4.30768e+06, 0.0861362, 1.0613, 0.48531, 0.200612, 0.200612 +0.675, -1.24454e+07, -4.63856e+06, 0.0809124, 1.07484, 0.473671, 0.229316, 0.229316 +0.7125, -1.22826e+07, -5.00757e+06, 0.0754005, 1.08739, 0.461396, 0.193278, 0.193278 +0.75, -1.21341e+07, -5.41192e+06, 0.0696706, 1.0968, 0.450748, 0.142257, 0.142257 +0.7875, -1.19995e+07, -5.85996e+06, 0.0636315, 1.10287, 0.442609, 0.0766133, 0.0766133 +0.825, -1.18827e+07, -6.34599e+06, 0.0573836, 1.10353, 0.441766, -0.0712113, -0.0712113 +0.8625, -1.1793e+07, -6.82907e+06, 0.0514475, 1.09443, 0.462697, -0.309379, -0.309379 +0.9, -1.17309e+07, -7.28939e+06, 0.046033, 1.07544, 0.528389, -0.492206, -0.492206 From 9f297fa0dbfbbbc32fd83810217846b408de5830 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sat, 27 Jun 2020 16:01:49 -0400 Subject: [PATCH 16/19] [Test] Add regression test based on C++ openmp_ignition sample --- test_problems/SConscript | 8 ++- .../cxx_samples/opmenmp_ignition_blessed.txt | 54 +++++++++++++++++++ 2 files changed, 60 insertions(+), 2 deletions(-) create mode 100644 test_problems/cxx_samples/opmenmp_ignition_blessed.txt diff --git a/test_problems/SConscript b/test_problems/SConscript index 59a190ba080..8f27d4a874a 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -37,7 +37,7 @@ PASSED_FILES = {} class Test(object): def __init__(self, testName, subdir=None, programName=None, blessedName='output_blessed.txt', arguments=(), options='', - artifacts=(), comparisons=(), profiles=(), + artifacts=(), comparisons=(), profiles=(), ignoreLines=(), tolerance=1e-5, threshold=1e-14, dependencies=(), source_files=()): self.subdir = subdir or testName @@ -75,7 +75,7 @@ class Test(object): test_blessed_file=blessedName, test_command_options=options, test_comparisons=comparisons, test_profiles=profiles, test_csv_threshold=threshold, test_csv_tolerance=tolerance, - test_ignoreLines=()) + test_ignoreLines=ignoreLines) localenv.Depends(env['test_results'], run) localenv.Depends(run, env['build_targets']) @@ -245,6 +245,10 @@ Test('cxx-gas-transport', 'cxx_samples', Test('cxx-LiC6-electrode', 'cxx_samples', '#build/samples/cxx/LiC6_electrode/LiC6_electrode', None, comparisons=[('LiC6_electrode_blessed.csv', 'LiC6_electrode_output.csv')]) +Test('cxx-openmp-ignition', 'cxx_samples', + '#build/samples/cxx/openmp_ignition/openmp_ignition', + 'opmenmp_ignition_blessed.txt', + ignoreLines=['Running on']) Test('cxx-rankine', 'cxx_samples', '#build/samples/cxx/rankine/rankine', 'rankine_blessed.txt') diff --git a/test_problems/cxx_samples/opmenmp_ignition_blessed.txt b/test_problems/cxx_samples/opmenmp_ignition_blessed.txt new file mode 100644 index 00000000000..4436f6460f0 --- /dev/null +++ b/test_problems/cxx_samples/opmenmp_ignition_blessed.txt @@ -0,0 +1,54 @@ +Running on 4 threads + + T (K) t_ig (s) +-------- ---------- + 1000.0 1.097e+00 + 1010.0 9.210e-01 + 1020.0 7.744e-01 + 1030.0 6.523e-01 + 1040.0 5.504e-01 + 1050.0 4.652e-01 + 1060.0 3.939e-01 + 1070.0 3.340e-01 + 1080.0 2.838e-01 + 1090.0 2.414e-01 + 1100.0 2.058e-01 + 1110.0 1.757e-01 + 1120.0 1.502e-01 + 1130.0 1.287e-01 + 1140.0 1.104e-01 + 1150.0 9.484e-02 + 1160.0 8.162e-02 + 1170.0 7.035e-02 + 1180.0 6.073e-02 + 1190.0 5.251e-02 + 1200.0 4.547e-02 + 1210.0 3.943e-02 + 1220.0 3.424e-02 + 1230.0 2.978e-02 + 1240.0 2.594e-02 + 1250.0 2.263e-02 + 1260.0 1.976e-02 + 1270.0 1.729e-02 + 1280.0 1.514e-02 + 1290.0 1.328e-02 + 1300.0 1.166e-02 + 1310.0 1.026e-02 + 1320.0 9.031e-03 + 1330.0 7.964e-03 + 1340.0 7.032e-03 + 1350.0 6.218e-03 + 1360.0 5.505e-03 + 1370.0 4.881e-03 + 1380.0 4.334e-03 + 1390.0 3.853e-03 + 1400.0 3.431e-03 + 1410.0 3.059e-03 + 1420.0 2.732e-03 + 1430.0 2.443e-03 + 1440.0 2.188e-03 + 1450.0 1.963e-03 + 1460.0 1.763e-03 + 1470.0 1.587e-03 + 1480.0 1.430e-03 + 1490.0 1.291e-03 From d0fc123f6f4d4d6b6b9751688ab3e911336a6460 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sat, 27 Jun 2020 16:35:49 -0400 Subject: [PATCH 17/19] Fix erroneous deprecation warnings caused by including onedim.h --- include/cantera/oneD/Boundary1D.h | 15 +++++++++++++++ include/cantera/oneD/Inlet1D.h | 19 ------------------- include/cantera/onedim.h | 1 - 3 files changed, 15 insertions(+), 20 deletions(-) diff --git a/include/cantera/oneD/Boundary1D.h b/include/cantera/oneD/Boundary1D.h index 18c95a3abb2..82dc4e68062 100644 --- a/include/cantera/oneD/Boundary1D.h +++ b/include/cantera/oneD/Boundary1D.h @@ -97,6 +97,21 @@ class Boundary1D : public Domain1D }; +/*! + * Renamed base class for boundaries between one-dimensional spatial domains. + * @deprecated To be removed after Cantera 2.5. + */ +class Bdry1D : public Boundary1D +{ +public: + Bdry1D() : Boundary1D() { + warn_deprecated("Bdry1D::Bdry1D()", + "To be removed after Cantera 2.5. " + "Class renamed to Boundary1D."); + } +}; + + /** * An inlet. * @ingroup onedim diff --git a/include/cantera/oneD/Inlet1D.h b/include/cantera/oneD/Inlet1D.h index 09ff3881dfd..f5b54beb9a3 100644 --- a/include/cantera/oneD/Inlet1D.h +++ b/include/cantera/oneD/Inlet1D.h @@ -14,23 +14,4 @@ #include "Boundary1D.h" -namespace Cantera -{ - -/*! - * Renamed base class for boundaries between one-dimensional spatial domains. - * @deprecated To be removed after Cantera 2.5. - */ -class Bdry1D : public Boundary1D -{ -public: - Bdry1D() : Boundary1D() { - warn_deprecated("Bdry1D::Bdry1D()", - "To be removed after Cantera 2.5. " - "Class renamed to Boundary1D."); - } -}; - -} - #endif diff --git a/include/cantera/onedim.h b/include/cantera/onedim.h index c89a77e37d9..fd50998564e 100644 --- a/include/cantera/onedim.h +++ b/include/cantera/onedim.h @@ -14,7 +14,6 @@ #include "oneD/Sim1D.h" #include "oneD/Domain1D.h" #include "oneD/Boundary1D.h" -#include "oneD/Inlet1D.h" #include "oneD/StFlow.h" #endif From 359f6ab63ca9db101a95102260cc412582c66848 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sun, 28 Jun 2020 21:21:03 -0400 Subject: [PATCH 18/19] [Test] Improve formatting of values in regression test error messages --- site_scons/buildutils.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/site_scons/buildutils.py b/site_scons/buildutils.py index eb7ee35de97..14eb8109a46 100644 --- a/site_scons/buildutils.py +++ b/site_scons/buildutils.py @@ -443,13 +443,13 @@ def compareCsvFiles(env, file1, file2): if maxerror > tol: # Threshold based on printing 6 digits in the CSV file print("Files differ. %i / %i elements above specified tolerance (%f)" % (np.sum(relerror > tol), relerror.size, tol)) - print(' row col reference test rel. error') - print(' ---- ---- ------------ ------------ ----------') + print(' row col reference test rel. error') + print(' ---- ---- -------------- -------------- ----------') for i,j in itertools.product(*map(range, relerror.shape)): if relerror[i,j] > tol: row = i + headerRows + 1 col = j + 1 - print(' % 4i % 4i % 12f % 12f % 10f' % + print(' % 4i % 4i % 14.7e % 14.7e % 10.4e' % (row, col, data1[i,j], data2[i,j], relerror[i,j])) return 1 else: From fe66e6dd86787385db8b3cbc97ea23f4bbe9fe4d Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Fri, 3 Jul 2020 11:54:39 -0400 Subject: [PATCH 19/19] [CI] Remove separate step to build samples The samples are now built (and run) as part of `scons test`. --- .github/workflows/main.yml | 13 ------------- 1 file changed, 13 deletions(-) diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml index ea74357e765..864db7add52 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/main.yml @@ -42,8 +42,6 @@ jobs: run: python3 `which scons` build -j2 - name: Test Cantera run: python3 `which scons` test - - name: Build Samples - run: python3 `which scons` samples macos-multiple-pythons: name: macOS with Python ${{ matrix.python-version }} @@ -72,8 +70,6 @@ jobs: run: python3 `which scons` build -j2 - name: Test Cantera run: python3 `which scons` test - - name: Build Samples - run: python3 `which scons` samples # Coverage is its own job because macOS builds of the samples # use Homebrew gfortran which is not compatible for coverage @@ -176,8 +172,6 @@ jobs: run: scons build python_cmd=/usr/bin/python3 blas_lapack_libs=lapack,blas -j2 - name: Test Cantera run: scons test - - name: Build Samples - run: scons samples multiple-sundials: name: Sundials ${{ matrix.sundials-ver }} @@ -212,9 +206,6 @@ jobs: - name: Test Cantera run: scons test shell: bash -l {0} - - name: Build Samples - run: scons samples - shell: bash -l {0} cython-latest: name: Test pre-release version of Cython @@ -241,8 +232,6 @@ jobs: run: python3 `which scons` build blas_lapack_libs=lapack,blas python_package='full' -j2 - name: Test Cantera run: python3 `which scons` test - - name: Build Samples - run: python3 `which scons` samples windows: name: ${{ matrix.os }}, MSVC ${{ matrix.vs-toolset }}, Python ${{ matrix.python-version }} @@ -289,5 +278,3 @@ jobs: shell: cmd - name: Test Cantera run: scons test - - name: Build Samples - run: scons samples