[test-problems] Fix clib-test.c

Mole fractions have to be set before T and P; otherwise, the pressure changes. Before the change, the pressure was significantly lower than 5 atm. Also fix incorrect use of 'kin_newFromFile', which causes unintended linkages to default objects that do not raise exceptions but may lead to erroneous results.
Cantera · Mar 7, 2023 · 3498929 · 3498929
1 parent 7f04d83
commit 3498929
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Showing 2 changed files with 52 additions and 26 deletions.
diff --git a/test_problems/clib_test/clib_test.c b/test_problems/clib_test/clib_test.c
@@ -34,7 +34,7 @@ int main(int argc, char** argv)
     ret = thermo_print(thermo, 1, 0);
     assert(ret == 0);
 
-    int kin = kin_newFromFile("gri30.yaml", "gri30", thermo, 0, 0, 0, 0);
+    int kin = kin_newFromFile("gri30.yaml", "gri30", thermo, -1, -1, -1, -1);
     assert(kin > 0);
 
     size_t nr = kin_nReactions(kin);
@@ -63,12 +63,14 @@ int main(int argc, char** argv)
         printf("%10s   %8.6e\n", buf, dkm[k]);
     }
 
+    ret = thermo_setMoleFractionsByName(thermo, "CH4:1.0, O2:2.0, N2:7.52");
+    assert(ret == 0);
     ret = thermo_setTemperature(thermo, 1050);
     assert(ret == 0);
     ret = thermo_setPressure(thermo, 5 * 101325);
     assert(ret == 0);
-    ret = thermo_setMoleFractionsByName(thermo, "CH4:1.0, O2:2.0, N2:7.52");
-    assert(ret == 0);
+
+    thermo_print(thermo, 1, 1e-6);
 
     printf("\ntime       Temperature\n");
     int reactor = reactor_new("IdealGasReactor");

diff --git a/test_problems/clib_test/output_blessed.txt b/test_problems/clib_test/output_blessed.txt
@@ -418,8 +418,8 @@
        CO2   1.343550e-03
        HCO   1.491843e-03
       CH2O   1.479619e-03
-     CH2OH   1.445208e-03
-      CH3O   1.445208e-03
+     CH2OH   1.445198e-03
+      CH3O   1.445198e-03
      CH3OH   1.446742e-03
        C2H   1.450980e-03
       C2H2   1.436239e-03
@@ -433,7 +433,7 @@
          N   2.349996e-03
         NH   2.785123e-03
        NH2   2.726901e-03
-       NH3   2.104919e-03
+       NH3   2.104910e-03
        NNH   1.652984e-03
         NO   1.680343e-03
        NO2   1.498765e-03
@@ -454,25 +454,49 @@
     CH2CHO   1.246815e-03
     CH3CHO   1.241226e-03
 
+  gri30:
+
+       temperature   1050 K
+          pressure   5.0662e+05 Pa
+           density   1.6036 kg/m^3
+  mean mol. weight   27.633 kg/kmol
+   phase of matter   gas
+
+                          1 kg             1 kmol
+                     ---------------   ---------------
+          enthalpy        6.5537e+05         1.811e+07  J
+   internal energy        3.3944e+05        9.3799e+06  J
+           entropy            8246.1        2.2787e+05  J/K
+    Gibbs function       -8.0031e+06       -2.2115e+08  J
+ heat capacity c_p            1355.9             37470  J/K
+ heat capacity c_v            1055.1             29155  J/K
+
+                      mass frac. Y      mole frac. X     chem. pot. / RT
+                     ---------------   ---------------   ---------------
+                O2           0.22014           0.19011           -26.751
+               CH4          0.055187          0.095057           -34.733
+                N2           0.72467           0.71483           -23.704
+     [  +50 minor]                 0                 0
+
 time       Temperature
 0.00e+00   1050.000
-5.00e-03   1050.063
-1.00e-02   1050.192
-1.50e-02   1050.361
-2.00e-02   1050.578
-2.50e-02   1050.858
-3.00e-02   1051.216
-3.50e-02   1051.680
-4.00e-02   1052.286
-4.50e-02   1053.088
-5.00e-02   1054.174
-5.50e-02   1055.692
-6.00e-02   1057.919
-6.50e-02   1061.450
-7.00e-02   1067.905
-7.50e-02   1084.644
-8.00e-02   2894.008
-8.50e-02   2894.004
-9.00e-02   2894.004
-9.50e-02   2894.004
-1.00e-01   2894.004
+5.00e-03   1050.064
+1.00e-02   1050.197
+1.50e-02   1050.369
+2.00e-02   1050.593
+2.50e-02   1050.881
+3.00e-02   1051.253
+3.50e-02   1051.736
+4.00e-02   1052.370
+4.50e-02   1053.216
+5.00e-02   1054.372
+5.50e-02   1056.007
+6.00e-02   1058.448
+6.50e-02   1062.431
+7.00e-02   1070.141
+7.50e-02   1094.331
+8.00e-02   2894.921
+8.50e-02   2894.921
+9.00e-02   2894.921
+9.50e-02   2894.921
+1.00e-01   2894.921