[Test/ck2cti] Test pdep reactions with custom units

speth · Feb 21, 2017 · a02753a · a02753a
1 parent 7b7aea2
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Showing 5 changed files with 28 additions and 26 deletions.
diff --git a/interfaces/cython/cantera/test/test_convert.py b/interfaces/cython/cantera/test/test_convert.py
@@ -364,7 +364,7 @@ def test_reaction_comments1(self):
             text = f.read()
         self.assertIn('Generic mechanism header', text)
         self.assertIn('Single PLOG reaction', text)
-        self.assertIn('PLOG with duplicate rates and negative A-factors', text)
+        self.assertIn('Multiple PLOG expressions at the same pressure', text)
 
     def test_reaction_comments2(self):
         convertMech(pjoin(self.test_data_dir, 'explicit-third-bodies.inp'),

diff --git a/test/data/pdep-test.cti b/test/data/pdep-test.cti
@@ -235,16 +235,16 @@ pdep_arrhenius('H + R2 <=> P2A + P2B',
 
 # Reaction 3
 pdep_arrhenius('H + R3 <=> P3A + P3B',
-               [(0.001315789, 'atm'), 2.440000e+10, 1.04, 3980.0],
-               [(0.039473684, 'atm'), 3.890000e+10, 0.989, 4114.0],
-               [(1.0, 'atm'), 3.460000e+12, 0.442, 5463.0],
-               [(10.0, 'atm'), 1.720000e+14, -0.01, 7134.0],
-               [(100.0, 'atm'), -7.410000e+30, -5.54, 12108.0],
-               [(100.0, 'atm'), 1.900000e+15, -0.29, 8306.0])
+               [(0.001315789, 'atm'), 2.440000e+10, 1.04, (3.98, 'kcal/mol')],
+               [(0.039473684, 'atm'), 3.890000e+10, 0.989, (4.114, 'kcal/mol')],
+               [(1.0, 'atm'), 3.460000e+12, 0.442, (5.463, 'kcal/mol')],
+               [(10.0, 'atm'), 1.720000e+14, -0.01, (7.134, 'kcal/mol')],
+               [(100.0, 'atm'), -7.410000e+30, -5.54, (12.108, 'kcal/mol')],
+               [(100.0, 'atm'), 1.900000e+15, -0.29, (8.306, 'kcal/mol')])
 
 # Reaction 4
 pdep_arrhenius('H + R4 <=> H + P4',
-               [(10.0, 'atm'), 1.740000e+07, 1.98, 4521.0])
+               [(10.0, 'atm'), (2.889338e-17, 'cm3/molec/s'), 1.98, 4521.0])
 
 # Reaction 5
 chebyshev_reaction('R5 + H (+ M) <=> P5A + P5B (+M)',

diff --git a/test/data/pdep-test.inp b/test/data/pdep-test.inp
@@ -116,18 +116,20 @@ PLOG / 10   3.31E+08    1.14    8886 /
 PLOG / 100          1.37e+17    -0.79   17603 /
 PLOG / 100  1.28E+06    1.71    9774 /
 
-! PLOG with duplicate rates and negative A-factors
+! PLOG with duplicate rates, negative A-factors, and custom energy units
 H+R3=P3A+P3B 1.0    0.0 0.0
-plog / 0.001315789  2.44E+10    1.04    3980 /
-plog / 0.039473684  3.89E+10    0.989   4114 /
-plog / 1    3.46E+12    0.442   5463 /
-plog / 10   1.72E+14    -0.01   7134 /
-plog / 100  -7.41E+30   -5.54   12108 /
-plog / 100  1.90E+15    -0.29   8306 /
+plog / 0.001315789  2.44E+10    1.04    3.980 /
+plog / 0.039473684  3.89E+10    0.989   4.114 /
+plog / 1    3.46E+12    0.442   5.463 /
+plog / 10   1.72E+14    -0.01   7.134 /
+plog / 100  -7.41E+30   -5.54   12.108 /
+plog / 100  1.90E+15    -0.29   8.306 /
+units / kcal/
 
-! Degenerate PLOG with a single rate expression
+! Degenerate PLOG with a single rate expression and custom quantity units
 H+R4=H+P4 1.0 0.0 0.0
-PLOG / 10       1.74e+07    1.98    4521 /
+PLOG / 10       2.889338e-17    1.98    4521 /
+units/ molec /
 
 ! Bimolecular CHEB
 R5+H(+m)=P5A+P5B(+m)            1.0E0 0.0 0.0

diff --git a/test/data/pdep-test.xml b/test/data/pdep-test.xml
@@ -428,37 +428,37 @@
         <Arrhenius>
            <A>2.440000E+07</A>
            <b>1.04</b>
-           <E units="cal/mol">3980.000000</E>
+           <E units="kcal/mol">3.980000000</E>
            <P units="atm">0.0013157889999999999</P>
         </Arrhenius>
         <Arrhenius>
            <A>3.890000E+07</A>
            <b>0.98899999999999999</b>
-           <E units="cal/mol">4114.000000</E>
+           <E units="kcal/mol">4.114000000</E>
            <P units="atm">0.039473684000000002</P>
         </Arrhenius>
         <Arrhenius>
            <A>3.460000E+09</A>
            <b>0.442</b>
-           <E units="cal/mol">5463.000000</E>
+           <E units="kcal/mol">5.463000000</E>
            <P units="atm">1.0</P>
         </Arrhenius>
         <Arrhenius>
            <A>1.720000E+11</A>
            <b>-0.01</b>
-           <E units="cal/mol">7134.000000</E>
+           <E units="kcal/mol">7.134000000</E>
            <P units="atm">10.0</P>
         </Arrhenius>
         <Arrhenius>
            <A>-7.410000E+27</A>
            <b>-5.54</b>
-           <E units="cal/mol">12108.000000</E>
+           <E units="kcal/mol">12.108000000</E>
            <P units="atm">100.0</P>
         </Arrhenius>
         <Arrhenius>
            <A>1.900000E+12</A>
            <b>-0.28999999999999998</b>
-           <E units="cal/mol">8306.000000</E>
+           <E units="kcal/mol">8.306000000</E>
            <P units="atm">100.0</P>
         </Arrhenius>
       </rateCoeff>
@@ -471,7 +471,7 @@
       <equation>H + R4 [=] H + P4</equation>
       <rateCoeff>
         <Arrhenius>
-           <A>1.740000E+04</A>
+           <A units="cm3/molec/s">2.889338e-17</A>
            <b>1.98</b>
            <E units="cal/mol">4521.000000</E>
            <P units="atm">10.0</P>

diff --git a/test/kinetics/pdep.cpp b/test/kinetics/pdep.cpp
@@ -72,7 +72,7 @@ TEST_F(PdepTest, PlogLowPressure)
     double kf0 = k(1.212400e+13, -0.5779, 10872.7);
     double kf1 = k(1.230000e+05, 1.53, 4737.0);
     double kf2 = k(2.440000e+7, 1.04, 3980.0);
-    double kf3 = k(1.740000e+04, 1.98, 4521.0);
+    double kf3 = k(2.889338e-17*(Avogadro/1e6), 1.98, 4521.0);
 
     EXPECT_NEAR(kf0, kf[0], 1e-9 * kf0);
     EXPECT_NEAR(kf1, kf[1], 1e-9 * kf1);
@@ -90,7 +90,7 @@ TEST_F(PdepTest, PlogHighPressure)
     // Pre-exponential factor decreases by 10^3 for second-order reaction
     // when converting from cm + mol to m + kmol
     double kf0 = k(5.963200e+53, -11.529, 52599.6);
-    double kf3 = k(1.740000e+04, 1.98, 4521.0);
+    double kf3 = k(2.889338e-17*(Avogadro/1e6), 1.98, 4521.0);
 
     EXPECT_NEAR(kf0, kf[0], 1e-9 * kf0);
     EXPECT_NEAR(kf3, kf[3], 1e-9 * kf3);