From 5c783c708f0c08def6f6a3d8328b336d65842357 Mon Sep 17 00:00:00 2001
From: BangShiuh <chen1671@purdue.edu>
Date: Sat, 9 Jun 2018 22:47:17 -0400
Subject: [PATCH] [Transport/Test] Add tests for IonTransport properties

---
 interfaces/cython/cantera/test/test_onedim.py |  2 +-
 .../cython/cantera/test/test_transport.py     | 42 +++++++++++++++++++
 test/data/ch4_ion.cti                         | 19 +++++----
 3 files changed, 54 insertions(+), 9 deletions(-)

diff --git a/interfaces/cython/cantera/test/test_onedim.py b/interfaces/cython/cantera/test/test_onedim.py
index 7b837efde0..b0c7f8d469 100644
--- a/interfaces/cython/cantera/test/test_onedim.py
+++ b/interfaces/cython/cantera/test/test_onedim.py
@@ -951,4 +951,4 @@ def test_ion_profile(self):
         self.sim.solve(loglevel=0, stage=2, enable_energy=True)
 
         # Regression test
-        self.assertNear(max(self.sim.E), 133.4795, 1e-3)
+        self.assertNear(max(self.sim.E), 131.9956, 1e-3)
diff --git a/interfaces/cython/cantera/test/test_transport.py b/interfaces/cython/cantera/test/test_transport.py
index 840636bc5d..6e43cba996 100644
--- a/interfaces/cython/cantera/test/test_transport.py
+++ b/interfaces/cython/cantera/test/test_transport.py
@@ -130,6 +130,29 @@ def test_species_visosities(self):
                             visc)
 
 
+class TestIonTransport(utilities.CanteraTest):
+    def setUp(self):
+        p = ct.one_atm
+        T = 2237
+        self.gas = ct.Solution('ch4_ion.cti')
+        self.gas.X = 'O2:0.7010, H2O:0.1885, CO2:9.558e-2'
+        self.gas.TP = T, p
+
+    def test_binary_diffusion(self):
+        ld = self.gas.n_species
+        i = self.gas.species_index("N2")
+        j = self.gas.species_index("H3O+")
+        bdiff = self.gas.binary_diff_coeffs[i][j]
+        # Regression test
+        self.assertNear(bdiff, 4.258e-4, 1e-4)
+
+    def test_mixture_diffusion(self):
+        j = self.gas.species_index("H3O+")
+        mdiff = self.gas.mix_diff_coeffs[j]
+        # Regression test
+        self.assertNear(mdiff, 5.057e-4, 1e-4)
+
+
 class TestTransportGeometryFlags(utilities.CanteraTest):
     phase_data = """
 units(length="cm", time="s", quantity="mol", act_energy="cal/mol")
@@ -261,3 +284,22 @@ def test_set_customary_units(self):
         self.assertNear(tr1.dipole, tr2.dipole)
         self.assertNear(tr1.polarizability, tr2.polarizability)
         self.assertNear(tr1.rotational_relaxation, tr2.rotational_relaxation)
+
+
+class TestIonGasTransportData(utilities.CanteraTest):
+    def setUp(self):
+        self.gas = ct.Solution('ch4_ion.cti')
+
+    def test_read_ion(self):
+        tr = self.gas.species('N2').transport
+        self.assertNear(tr.dispersion_coefficient, 2.995e-50)
+        self.assertNear(tr.quadrupole_polarizability, 3.602e-50)
+
+    def test_set_customary_units(self):
+        tr1 = ct.GasTransportData()
+        tr1.set_customary_units('linear', 3.62, 97.53, 1.76,
+                                dispersion_coefficient = 2.995,
+                                quadrupole_polarizability = 3.602)
+        tr2 = self.gas.species('N2').transport
+        self.assertNear(tr1.dispersion_coefficient, tr2.dispersion_coefficient)
+        self.assertNear(tr1.quadrupole_polarizability, tr2.quadrupole_polarizability)
diff --git a/test/data/ch4_ion.cti b/test/data/ch4_ion.cti
index fbbbdc0213..76368deb2b 100644
--- a/test/data/ch4_ion.cti
+++ b/test/data/ch4_ion.cti
@@ -144,7 +144,9 @@ species(name = "N2",
                      diam =     3.62,
                      well_depth =    97.53,
                      polar =     1.76,
-                     rot_relax =     4.00),
+                     rot_relax =     4.00,
+                     disp_coeff = 2.995,
+                     quad_polar = 3.602),
     note = "121286"
        )
 
@@ -161,8 +163,9 @@ species(name = 'HCO+',
         transport=gas_transport(geom='linear',
                                 diam=3.59,
                                 well_depth=498.0,
-                                polar=2.5,
-                                rot_relax=0.0),
+                                polar=1.356,
+                                rot_relax=0.0,
+                                disp_coeff = 0.416),
     note = 'J12/70')
 
 species(name = 'H3O+',
@@ -176,11 +179,11 @@ species(name = 'H3O+',
                 7.097291130E+04,   7.458507790E+00] )
              ),
         transport=gas_transport(geom='nonlinear',
-                                diam=2.605,
-                                well_depth=572.4,
-                                dipole=1.844,
-                                polar=1.5,
-                                rot_relax=2.1),
+                                diam=3.15,
+                                well_depth=106.2,
+                                dipole=1.417,
+                                polar=0.897,
+                                rot_relax=0.0),
      note = 'TPIS89')
 
 species(name = 'E',