Add tests

ClapeyronThermo · Oct 30, 2024 · f60fbe6 · f60fbe6
1 parent d986268
commit f60fbe6
Show file tree

Hide file tree

Showing 2 changed files with 23 additions and 1 deletion.
diff --git a/src/models/SAFT/COFFEE/COFFEE.jl b/src/models/SAFT/COFFEE/COFFEE.jl
@@ -151,7 +151,7 @@ function a_nf(model ::COFFEEModel, V, T, z, _data=@f(data))
 
     Q = ∫∫∫Odξ₁dξ₂dγ12(ρ̄,T̄,μ²,d,_Iμμ)
 
-    return 9*π/12*ρ̄*g_hs*log(4π/Q)
+    return 19*π/12*ρ̄*g_hs*log(4π/Q)
 end
 
 function Iμμ(ρ̄,T̄,μ)

diff --git a/test/test_models_saft_others.jl b/test/test_models_saft_others.jl
@@ -98,4 +98,26 @@ end
         GC.gc()
     end
     end
+end
+
+@testset "COFFEE" begin
+    @printline
+    let T = 298.15, V = 1e-4,z = Clapeyron.SA[1.0];
+        @testset "COFFEE" begin
+            system = COFFEE(["a1"]; userlocations = (;
+                                        Mw = [1.],
+                                        segment = [1.],
+                                        sigma = [3.;;],
+                                        epsilon = [300.;;],
+                                        lambda_r = [12;;],
+                                        lambda_a = [6;;],
+                                        shift = [3*0.15],
+                                        dipole = [2.0*1.0575091914494172],))
+            @test Clapeyron.a_ff(system, V, T, z) ≈ -2.3889723633885107 rtol = 1e-6
+            @test Clapeyron.a_nf(system, V, T, z) ≈ -0.7418363729609996 rtol = 1e-6
+
+            test_gibbs_duhem(system, V, T, z)
+            GC.gc()
+        end
+    end
 end