Added Kinetics Test Class

.github/workflows/main.yml

@@ -27,7 +27,6 @@ jobs:
       LD_PRELOAD: /usr/lib/x86_64-linux-gnu/libstdc++.so.6
       CANTERA_ROOT: /home/runner/work/cantera/cantera
       CANTERA_DATA: /home/runner/work/cantera/cantera/data
-      CANTERA_TEST: /home/runner/work/cantera/cantera/test/matlab_experimental
     steps:
       - uses: actions/checkout@v3
         name: Checkout the repository
@@ -66,7 +65,7 @@ jobs:
       - name: Run tests
         uses: matlab-actions/run-tests@v1
         with:
-          select-by-folder: $CANTERA_TEST
+          select-by-folder: /home/runner/work/cantera/cantera/test/matlab_experimental
 
 
   ubuntu-multiple-pythons:

test/matlab_experimental/ctTestKinetics.m

@@ -0,0 +1,156 @@
+classdef ctTestKinetics < matlab.unittest.TestCase
+
+    properties
+        phase
+        rtol = 1e-6;
+        atol = 1e-8;
+    end
+
+    methods (TestClassSetup)
+
+        function testSetUp(self)
+            ctTestSetUp
+        end
+
+    end
+
+    methods (TestClassTeardown)
+
+        function testTearDown(self)
+            ctCleanUp
+            ctTestTearDown
+        end
+
+    end
+
+    methods (TestMethodSetup)
+
+        function createPhase(self)
+            src = 'h2o2.yaml';
+            id = 'ohmech';
+            transport = 'none';
+            self.phase = Solution(src, id, transport);
+            self.phase.TPX = {800, 2 * OneAtm, ...
+                              [0.1, 1e-4, 1e-5, 0.2, 2e-4, 0.3, 1e-6, 5e-5, 0.4, 0]};
+        end
+
+    end
+
+    methods (TestMethodTeardown)
+
+        function deleteSolution(self)
+            clear self.phase;
+        end
+
+    end
+
+    methods
+
+    end
+
+    methods (Test)
+
+        function testCounts(self)
+            self.verifyEqual(self.phase.nReactions, 29);
+            self.verifyEqual(self.phase.nTotalSpecies, 10);
+            self.verifyEqual(self.phase.nPhases, 1);
+            self.verifyEqual(self.phase.reactionPhaseIndex, 0);
+        end
+
+        function testIsReversible(self)
+
+            for i = 1:self.phase.nReactions
+                self.verifyTrue(self.phase.isReversible(i));
+            end
+
+        end
+
+        function testMultipler(self)
+            f0 = self.phase.forwardRatesOfProgress;
+            r0 = self.phase.reverseRatesOfProgress;
+
+            self.phase.setMultiplier(2.0, 1);
+            self.phase.setMultiplier(0.1, 7);
+
+            f1 = self.phase.forwardRatesOfProgress;
+            r1 = self.phase.reverseRatesOfProgress;
+
+            self.verifyEqual(2 .* f0(1), f1(1), 'AbsTol', self.atol);
+            self.verifyEqual(2 .* f0(7), f1(7), 'AbsTol', self.atol);
+            self.verifyEqual(2 .* r0(1), r1(1), 'AbsTol', self.atol);
+            self.verifyEqual(2 .* r0(7), r1(7), 'AbsTol', self.atol);
+
+            for i = 1:self.phase.nReactions
+
+                if i ~= 1 || i ~= 7
+                    self.verifyEqual(f0(i), f1(i), 'AbsTol', self.atol);
+                    self.verifyEqual(r0(i), r1(i), 'AbsTol', self.atol);
+                end
+
+            end
+
+            self.phase.setMultiplier(0.5);
+            f2 = self.phase.forwardRatesOfProgress;
+            r2 = self.phase.reverseRatesOfProgress;
+            tol = ones(1, self.phase.nReactions) .* self.atol;
+            self.verifyEqual(0.5 .* f0, f2, 'AbsTol', tol);
+
+        end
+
+        function testReactionEquations(self)
+            self.verifyEqual(self.phase.nReactions, ...
+                             length(self.phase.reactionEquations));
+            s = strsplit(self.phase.reactionEquation(19), '<=>');
+            r = s{1};
+            p = s{2};
+            self.verifySubstring(r, 'H');
+            self.verifySubstring(r, 'H2O2');
+            self.verifySubstring(p, 'HO2');
+            self.verifySubstring(p, 'H2');
+
+        end
+
+        function testStoichCoeffs(self)
+            nu_r = self.phase.reactantStoichCoeffs;
+            nu_p = self.phase.productStoichCoeffs;
+
+            function checkReactnat(s, i, val)
+                k = self.phase.kineticsSpeciesIndex(s);
+                self.verifyEqual(self.phase.reactantStoichCoeffs(s, i), ...
+                                 val);
+                self.verifyEqual(self.phase.reactantStoichCoeffs(k, i), ...
+                                 val);
+                self.verifyEqual(nu_r(k, i), val);
+            end
+
+            function checkProduct(s, i, val)
+                k = self.phase.kineticsSpeciesIndex(s);
+                self.verifyEqual(self.phase.productStoichCoeffs(s, i), ...
+                                 val);
+                self.verifyEqual(self.phase.productStoichCoeffs(k, i), ...
+                                 val);
+                self.verifyEqual(nu_p(k, i), val);
+            end
+
+            % H + H2O2 <=> HO2 + H2
+            checkReactant('H', 19, 1)
+            checkReactant('H2O2', 19, 1)
+            checkReactant('HO2', 19, 0)
+            checkReactant('H2', 19, 0)
+
+            checkProduct('H', 19, 0)
+            checkProduct('H2O2', 19, 0)
+            checkProduct('HO2', 19, 1)
+            checkProduct('H2', 19, 1)
+
+            % 2 O + M <=> O2 + M
+            checkReactant('O', 1, 2)
+            checkReactant('O2', 1, 0)
+            checkProduct('O', 1, 0)
+            checkProduct('O2', 1, 1)
+
+        end
+
+    end
+
+end

test/matlab_experimental/ctTestTearDown.m

@@ -1,10 +1,10 @@
 clear all
 
-rootDir = fullfile(pwd);
+cantera_root = getenv('CANTERA_ROOT');
 ctName = '/test/matlab_experimental/libcantera_shared.so';
 
 % Unload Cantera and remove temporary library file
 unloadlibrary('libcantera_shared');
-delete([rootDir, ctName]);
+delete([cantera_root, ctName]);
 
 disp('Cantera has been unloaded');

test/matlab_experimental/ctTestThermo.m

@@ -36,6 +36,7 @@ function createPhase(self)
         function deleteSolution(self)
             clear self.phase;
         end
+
     end
 
     methods