WIP: Add tests for HICCWA

cadet · Mar 15, 2023 · fab56d3 · fab56d3
1 parent ebed2e4
commit fab56d3
Showing 1 changed file with 86 additions and 18 deletions.
diff --git a/test/BindingModels.cpp b/test/BindingModels.cpp
@@ -1385,27 +1385,27 @@ TEST_CASE("MULTI_COMPONENT_COLLOIDAL binding model analytic Jacobian vs AD witho
 	}
 }
 
-CADET_BINDINGTEST("HIC_WATER_ON_HYDROPHOBIC_SURFACES", "EXT_HIC_WATER_ON_HYDROPHOBIC_SURFACES", (0, 1,1), (1,0,1), (1.0, 2.0, 0.0, 0.0), (1.0, 3.0, 2.0, 0.0, 0.0), \
-	R"json( "HICWHS_KA": [0.0, 1.14, 2.0],
-	        "HICWHS_KD": [0.0, 0.004, 0.008],
+CADET_BINDINGTEST("HIC_WATER_ON_HYDROPHOBIC_SURFACES", "EXT_HIC_WATER_ON_HYDROPHOBIC_SURFACES", (0,1,1), (0,1,1,0), (1.0, 2.0, 3.0, 0.0, 0.0), (1.0, 2.0, 3.0, 4.0, 0.0, 0.0), \
+	R"json( "HICWHS_KA": [0.0, 0.872767843365959, 1.74553568673192],
+	        "HICWHS_KD": [0.0, 44.9707701873943, 89.9415403747886],
 	        "HICWHS_BETA0": 0.0184390384521496,
 	        "HICWHS_BETA1": 0.000797098469630127,
-	        "HICWHS_NU": [0.0, 0.004, 0.008],
-	        "HICWHS_QMAX": [0.0, 4.88, 3.5]
+	        "HICWHS_NU": [0.0, 10, 20],
+	        "HICWHS_QMAX": [0.0, 1000, 2000]
 	)json", \
-	R"json( "HICWHS_KA": [0.0, 1.14, 1.0, 2.0],
-	        "HICWHS_KD": [0.0, 0.004, 2.0, 0.008],
+	R"json( "HICWHS_KA": [0.0, 0.872767843365959, 1.74553568673192, 2.61830353009788],
+	        "HICWHS_KD": [0.0, 44.9707701873943, 89.9415403747886, 134.912310562183],
 	        "HICWHS_BETA0": 0.0184390384521496,
-	        "HICWHS_BETA1": [0.0, 0.004, 0.008],
-	        "HICWHS_NU": [0.0, 0.004, 0.008],
-	        "HICWHS_QMAX": [0.0, 4.88, 3.0, 3.5]
+	        "HICWHS_BETA1": 0.000797098469630127,
+	        "HICWHS_NU": [0.0, 10, 20, 30],
+	        "HICWHS_QMAX": [0.0, 1000, 2000, 3000]
 	)json", \
 	R"json( "EXT_HICWHS_KA": [0.0, 0.0, 0.0],
-	        "EXT_HICWHS_KA_T": [0.0, 1.14, 2.0],
+	        "EXT_HICWHS_KA_T": [0.0, 0.872767843365959, 1.74553568673192],
 	        "EXT_HICWHS_KA_TT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_KA_TTT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_KD": [0.0, 0.0, 0.0],
-	        "EXT_HICWHS_KD_T": [0.0, 0.004, 0.008],
+	        "EXT_HICWHS_KD_T": [0.0, 44.9707701873943, 89.9415403747886],
 	        "EXT_HICWHS_KD_TT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_KD_TTT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_BETA0": 0.0,
@@ -1417,20 +1417,20 @@ CADET_BINDINGTEST("HIC_WATER_ON_HYDROPHOBIC_SURFACES", "EXT_HIC_WATER_ON_HYDROPH
 	        "EXT_HICWHS_BETA1_TT": 0.0,
 	        "EXT_HICWHS_BETA1_TTT": 0.0,
 	        "EXT_HICWHS_NU": [0.0, 0.0, 0.0],
-	        "EXT_HICWHS_NU_T": [0.0, 0.004, 0.008],
+	        "EXT_HICWHS_NU_T": [0.0, 10, 20],
 	        "EXT_HICWHS_NU_TT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_NU_TTT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_QMAX": [0.0, 0.0, 0.0],
-	        "EXT_HICWHS_QMAX_T": [0.0, 4.88, 3.5],
+	        "EXT_HICWHS_QMAX_T": [0.0, 1000, 2000],
 	        "EXT_HICWHS_QMAX_TT": [0.0, 0.0, 0.0],
 	        "EXT_HICWHS_QMAX_TTT": [0.0, 0.0, 0.0]
 	)json", \
 	R"json( "EXT_HICWHS_KA": [0.0, 0.0, 0.0, 0.0],
-	        "EXT_HICWHS_KA_T": [0.0, 1.14, 1.0, 2.0],
+	        "EXT_HICWHS_KA_T": [0.0, 0.872767843365959, 1.74553568673192, 2.61830353009788],
 	        "EXT_HICWHS_KA_TT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_KA_TTT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_KD": [0.0, 0.0, 0.0, 0.0],
-	        "EXT_HICWHS_KD_T": [0.0, 0.004, 2.0, 0.008],
+	        "EXT_HICWHS_KD_T": [0.0, 44.9707701873943, 89.9415403747886, 134.912310562183],
 	        "EXT_HICWHS_KD_TT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_KD_TTT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_BETA0": 0.0,
@@ -1442,13 +1442,81 @@ CADET_BINDINGTEST("HIC_WATER_ON_HYDROPHOBIC_SURFACES", "EXT_HIC_WATER_ON_HYDROPH
 	        "EXT_HICWHS_BETA1_TT": 0.0,
 	        "EXT_HICWHS_BETA1_TTT": 0.0,
 	        "EXT_HICWHS_NU": [0.0, 0.0, 0.0, 0.0],
-	        "EXT_HICWHS_NU_T": [0.0, 0.004, 2.0, 0.008],
+	        "EXT_HICWHS_NU_T": [0.0, 10, 20, 30],
 	        "EXT_HICWHS_NU_TT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_NU_TTT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_QMAX": [0.0, 0.0, 0.0, 0.0],
-	        "EXT_HICWHS_QMAX_T": [0.0, 4.88, 3.0, 3.5],
+	        "EXT_HICWHS_QMAX_T": [0.0, 1000, 2000, 3000],
 	        "EXT_HICWHS_QMAX_TT": [0.0, 0.0, 0.0, 0.0],
 	        "EXT_HICWHS_QMAX_TTT": [0.0, 0.0, 0.0, 0.0]
 	)json", \
 	1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)
 
+
+CADET_BINDINGTEST("HIC_CONSTANT_WATER_ACTIVITY", "EXT_HIC_CONSTANT_WATER_ACTIVITY", (0,1,1), (0,1,1,0), (1.0, 2.0, 3.0, 0.0, 0.0), (1.0, 2.0, 3.0, 4.0, 0.0, 0.0), \
+	R"json( "HICCWA_KA": [0.0, 0.474361388031419, 0.948722776062837],
+	        "HICCWA_KD": [0.0, 2045.88163309217, 4091.763266184343],
+	        "HICCWA_BETA0": 0.326934960685602,
+	        "HICCWA_BETA1": 0.000221461823367185,
+	        "HICCWA_NU": [0.0, 10, 20],
+	        "HICCWA_QMAX": [0.0, 10, 20]
+	)json", \
+	R"json( "HICCWA_KA": [0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
+	        "HICCWA_KD": [0.0, 2045.88163309217, 4091.7632661843, 6137.64489927651],
+	        "HICCWA_BETA0": 0.326934960685602,
+	        "HICCWA_BETA1": 0.000221461823367185,
+	        "HICCWA_NU": [0.0, 10, 20, 30],
+	        "HICCWA_QMAX": [0.0, 10, 20, 30]
+	)json", \
+	R"json( "EXT_HICCWA_KA": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KA_T": [0.0, 0.474361388031419, 0.948722776062837],
+	        "EXT_HICCWA_KA_TT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KA_TTT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KD": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KD_T": [0.0, 2045.88163309217, 4091.7632661843],
+	        "EXT_HICCWA_KD_TT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KD_TTT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_BETA0": 0.0,
+	        "EXT_HICCWA_BETA0_T": 0.326934960685602,
+	        "EXT_HICCWA_BETA0_TT": 0.0,
+	        "EXT_HICCWA_BETA0_TTT": 0.0,
+	        "EXT_HICCWA_BETA1": 0.0,
+	        "EXT_HICCWA_BETA1_T": 0.000221461823367185,
+	        "EXT_HICCWA_BETA1_TT": 0.0,
+	        "EXT_HICCWA_BETA1_TTT": 0.0,
+	        "EXT_HICCWA_NU": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_NU_T": [0.0, 10, 20],
+	        "EXT_HICCWA_NU_TT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_NU_TTT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_QMAX": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_QMAX_T": [0.0, 10, 20],
+	        "EXT_HICCWA_QMAX_TT": [0.0, 0.0, 0.0],
+	        "EXT_HICCWA_QMAX_TTT": [0.0, 0.0, 0.0]
+	)json", \
+	R"json( "EXT_HICCWA_KA": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KA_T": [0.0, 0.474361388031419, 0.948722776062837, 1.42308416409426],
+	        "EXT_HICCWA_KA_TT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KA_TTT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KD": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KD_T": [0.0, 2045.88163309217, 4091.7632661843, 6137.64489927651],
+	        "EXT_HICCWA_KD_TT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_KD_TTT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_BETA0": 0.0,
+	        "EXT_HICCWA_BETA0_T": 0.326934960685602,
+	        "EXT_HICCWA_BETA0_TT": 0.0,
+	        "EXT_HICCWA_BETA0_TTT": 0.0,
+	        "EXT_HICCWA_BETA1": 0.0,
+	        "EXT_HICCWA_BETA1_T": 0.000221461823367185,
+	        "EXT_HICCWA_BETA1_TT": 0.0,
+	        "EXT_HICCWA_BETA1_TTT": 0.0,
+	        "EXT_HICCWA_NU": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_NU_T": [0.0, 10, 20, 30],
+	        "EXT_HICCWA_NU_TT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_NU_TTT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_QMAX": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_QMAX_T": [0.0, 10, 20, 30],
+	        "EXT_HICCWA_QMAX_TT": [0.0, 0.0, 0.0, 0.0],
+	        "EXT_HICCWA_QMAX_TTT": [0.0, 0.0, 0.0, 0.0]
+	)json", \
+	1e-10, 1e-10, CADET_NONBINDING_LIQUIDPHASE_COMP_UNUSED, CADET_COMPARE_BINDING_VS_NONBINDING)
+