From 52bb3a6cfcd12e76aea4257e5aafd4486e4e027c Mon Sep 17 00:00:00 2001
From: Ray Speth <speth@mit.edu>
Date: Sun, 30 Jun 2024 12:48:03 -0400
Subject: [PATCH] [Input] Add ck2yaml test for non-reactant order handling

---
 test/data/nonreactant-order.inp  |  8 ++++
 test/data/nonreactant-order.yaml | 73 ++++++++++++++++++++++++++++++++
 test/python/test_convert.py      |  9 ++++
 3 files changed, 90 insertions(+)
 create mode 100644 test/data/nonreactant-order.inp
 create mode 100644 test/data/nonreactant-order.yaml

diff --git a/test/data/nonreactant-order.inp b/test/data/nonreactant-order.inp
new file mode 100644
index 000000000..e520f2f9b
--- /dev/null
+++ b/test/data/nonreactant-order.inp
@@ -0,0 +1,8 @@
+ELEMENTS   H  C  END
+SPECIES  H R1A R1B P1 P2A END
+
+REACTIONS
+R1A+R1B=>H+P1              1e12  0.0   20000.0
+  FORD / R1A 1.5 /
+  FORD / P2A 0.5 /
+END
diff --git a/test/data/nonreactant-order.yaml b/test/data/nonreactant-order.yaml
new file mode 100644
index 000000000..739c7819b
--- /dev/null
+++ b/test/data/nonreactant-order.yaml
@@ -0,0 +1,73 @@
+generator: ck2yaml
+input-files: [err-nonreactant-order.inp, dummy-thermo.dat]
+cantera-version: 3.1.0a2
+date: Fri, 28 Jun 2024 13:10:15 -0400
+
+units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol}
+
+phases:
+- name: gas
+  thermo: ideal-gas
+  elements: [H, C]
+  species: [H, R1A, R1B, P1, P2A]
+  kinetics: gas
+  state: {T: 300.0, P: 1 atm}
+
+species:
+- name: H
+  composition: {H: 1}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [2.5, 7.05332819e-13, -1.99591964e-15, 2.30081632e-18, -9.27732332e-22,
+      2.54736599e+04, -0.446682853]
+    - [2.50000001, -2.30842973e-11, 1.61561948e-14, -4.73515235e-18, 4.98197357e-22,
+      2.54736599e+04, -0.446682914]
+    note: 'NOTE: All of this thermo data is bogus'
+- name: R1A
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: R1B
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: P1
+  composition: {C: 2, H: 7}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+- name: P2A
+  composition: {C: 1, H: 4}
+  thermo:
+    model: NASA7
+    temperature-ranges: [200.0, 1000.0, 3500.0]
+    data:
+    - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11,
+      -1.02466476e+04, -4.64130376]
+    - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13,
+      -9468.34459, 18.437318]
+
+reactions:
+- equation: R1A + R1B => H + P1  # Reaction 1
+  rate-constant: {A: 1.0e+12, b: 0.0, Ea: 2.0e+04}
+  orders: {R1A: 1.5, P2A: 0.5}
+  nonreactant-orders: true
diff --git a/test/python/test_convert.py b/test/python/test_convert.py
index b575df8ef..056c9f5c6 100644
--- a/test/python/test_convert.py
+++ b/test/python/test_convert.py
@@ -259,6 +259,15 @@ class ck2yamlTest(utilities.CanteraTest):
         ref, gas = self.checkConversion("negative-order.yaml", output)
         self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
 
+    def test_nonreactant_order(self):
+        with pytest.raises(ck2yaml.InputError, match="Non-reactant order for reaction"):
+            self.convert("nonreactant-order.inp", thermo="dummy-thermo.dat")
+
+        output = self.convert("nonreactant-order.inp", thermo="dummy-thermo.dat",
+                              permissive=True)
+        ref, gas = self.checkConversion("nonreactant-order.yaml", output)
+        self.checkKinetics(ref, gas, [300, 800, 1450, 2800], [5e3, 1e5, 2e6])
+
     def test_negative_A_factor(self):
         output = self.convert('negative-rate.inp', thermo='dummy-thermo.dat')
         gas = ct.Solution(output)  # Validate the mechanism