From 501b5fd1f52360464e55a047b92473ca0a89686d Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Sat, 2 Dec 2017 14:03:03 -0500
Subject: [PATCH] [test/ck2cti] Add tests for negative reaction orders

---
 .../cython/cantera/test/test_convert.py       | 15 ++++
 test/data/negative-order.cti                  | 86 +++++++++++++++++++
 test/data/negative-order.inp                  | 26 ++++++
 3 files changed, 127 insertions(+)
 create mode 100644 test/data/negative-order.cti
 create mode 100644 test/data/negative-order.inp

diff --git a/interfaces/cython/cantera/test/test_convert.py b/interfaces/cython/cantera/test/test_convert.py
index 2b3c70c57..934545a94 100644
--- a/interfaces/cython/cantera/test/test_convert.py
+++ b/interfaces/cython/cantera/test/test_convert.py
@@ -262,6 +262,21 @@ class chemkinConverterTest(utilities.CanteraTest):
                                         'explicit-forward-order.cti')
         self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
 
+    def test_negative_order(self):
+        with self.assertRaises(ck2cti.InputParseError):
+            convertMech(pjoin(self.test_data_dir, 'negative-order.inp'),
+                        thermoFile=pjoin(self.test_data_dir, 'dummy-thermo.dat'),
+                        outName=pjoin(self.test_work_dir, 'negative-order.cti'), quiet=True)
+
+    def test_negative_order_permissive(self):
+        convertMech(pjoin(self.test_data_dir, 'negative-order.inp'),
+                    thermoFile=pjoin(self.test_data_dir, 'dummy-thermo.dat'),
+                    outName=pjoin(self.test_work_dir, 'negative-order.cti'),
+                    quiet=True, permissive=True)
+        ref, gas = self.checkConversion(pjoin(self.test_data_dir, 'explicit-forward-order.xml'),
+                                        'explicit-forward-order.cti')
+        self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
+
     def test_reaction_units(self):
         convertMech(pjoin(self.test_data_dir, 'units-default.inp'),
                     thermoFile=pjoin(self.test_data_dir, 'dummy-thermo.dat'),
diff --git a/test/data/negative-order.cti b/test/data/negative-order.cti
new file mode 100644
index 000000000..065ad1901
--- /dev/null
+++ b/test/data/negative-order.cti
@@ -0,0 +1,86 @@
+units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
+
+ideal_gas(name='gas',
+          elements="H C Ar",
+          species="""H    AR   R1A  R1B  P1""",
+          reactions='all',
+          initial_state=state(temperature=300.0, pressure=OneAtm))
+
+#-------------------------------------------------------------------------------
+# Species data
+#-------------------------------------------------------------------------------
+
+species(name='H',
+        atoms='H:1',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 2.50000000E+00,  7.05332819E-13, -1.99591964E-15,
+                       2.30081632E-18, -9.27732332E-22,  2.54736599E+04,
+                      -4.46682853E-01]),
+                NASA([1000.00, 3500.00],
+                     [ 2.50000001E+00, -2.30842973E-11,  1.61561948E-14,
+                      -4.73515235E-18,  4.98197357E-22,  2.54736599E+04,
+                      -4.46682914E-01])))
+
+species(name='AR',
+        atoms='Ar:1',
+        thermo=(NASA([300.00, 1000.00],
+                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
+                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
+                       4.36600000E+00]),
+                NASA([1000.00, 5000.00],
+                     [ 2.50000000E+00,  0.00000000E+00,  0.00000000E+00,
+                       0.00000000E+00,  0.00000000E+00, -7.45375000E+02,
+                       4.36600000E+00])),
+        note='120186')
+
+species(name='R1A',
+        atoms='C:1 H:4',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 5.14987613E+00, -1.36709788E-02,  4.91800599E-05,
+                      -4.84743026E-08,  1.66693956E-11, -1.02466476E+04,
+                      -4.64130376E+00]),
+                NASA([1000.00, 3500.00],
+                     [ 7.48514950E-02,  1.33909467E-02, -5.73285809E-06,
+                       1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
+                       1.84373180E+01])))
+
+species(name='R1B',
+        atoms='C:1 H:4',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 5.14987613E+00, -1.36709788E-02,  4.91800599E-05,
+                      -4.84743026E-08,  1.66693956E-11, -1.02466476E+04,
+                      -4.64130376E+00]),
+                NASA([1000.00, 3500.00],
+                     [ 7.48514950E-02,  1.33909467E-02, -5.73285809E-06,
+                       1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
+                       1.84373180E+01])))
+
+species(name='P1',
+        atoms='C:2 H:7',
+        thermo=(NASA([200.00, 1000.00],
+                     [ 5.14987613E+00, -1.36709788E-02,  4.91800599E-05,
+                      -4.84743026E-08,  1.66693956E-11, -1.02466476E+04,
+                      -4.64130376E+00]),
+                NASA([1000.00, 3500.00],
+                     [ 7.48514950E-02,  1.33909467E-02, -5.73285809E-06,
+                       1.22292535E-09, -1.01815230E-13, -9.46834459E+03,
+                       1.84373180E+01])))
+
+#-------------------------------------------------------------------------------
+# Reaction data
+#-------------------------------------------------------------------------------
+
+# Reaction 1
+reaction('R1A + R1B => H + P1', [1.000000e+12, 0.0, 20000.0],
+         order='R1A:2.5 R1B:-0.5',
+         options=['duplicate', 'negative_orders'])
+
+# Reaction 2
+reaction('H + P1 => R1A + R1B', [5.000000e+13, -2.0, 5000.0],
+         order='P1:-0.2',
+         options='negative_orders')
+
+# Reaction 3
+reaction('R1A + R1B => H + P1', [1.000000e+12, 0.0, 20000.0],
+         order='R1A:3.0 R1B:0.0',
+         options='duplicate')
diff --git a/test/data/negative-order.inp b/test/data/negative-order.inp
new file mode 100644
index 000000000..37644cc97
--- /dev/null
+++ b/test/data/negative-order.inp
@@ -0,0 +1,26 @@
+ELEMENTS
+H  C   AR
+END
+
+SPECIES
+H
+AR
+R1A R1B P1
+END
+
+REACTIONS
+
+R1A+R1B=>H+P1              1e12  0.0   20000.0
+  FORD / R1A 2.5 /
+  FORD / R1B -0.5 /
+  DUPLICATE
+
+H+P1=>R1A+R1B             5e13 -2.0 5000.0
+  FORD / P1 -0.2 /
+
+R1A+R1B=>H+P1              1e12  0.0   20000.0
+  FORD / R1A 3.0 /
+  FORD / R1B 0.0 /
+  DUPLICATE
+
+END