MAGEMin_C v1.6.0 (#58)

- corrected mass conservation issue when buffer is active
- corrected outputing of bulk_wt that was introduced in version 1.5.5

Project.toml

@@ -1,7 +1,7 @@
 name = "MAGEMin_C"
 uuid = "e5d170eb-415a-4524-987b-12f1bce1ddab"
 authors = ["Boris Kaus <[email protected]> & Nicolas Riel <[email protected]>"]
-version = "1.5.9"
+version = "1.6.0"
 
 [deps]
 CEnum = "fa961155-64e5-5f13-b03f-caf6b980ea82"
@@ -17,6 +17,6 @@ Test = "8dfed614-e22c-5e08-85e1-65c5234f0b40"
 CEnum = "0.4"
 DataFrames = "1.6.1"
 CSV = "0.10.14"
-MAGEMin_jll = "1.5.5 - 1.5.5"
+MAGEMin_jll = "1.5.6 - 1.5.6"
 ProgressMeter = "1"
 julia = "1.6"

src/dump_function.c

@@ -444,6 +444,7 @@ void fill_output_struct(		global_variable 	 gv,
 	double mass_bulk = 0.0;
 	for (i = 0; i < nox; i++){
 		mass_bulk += z_b.bulk_rock[i] * z_b.masspo[i];
+		sp[0].bulk_wt[i] = z_b.bulk_rock[i] * z_b.masspo[i];
 	}
 	for (i = 0; i < nox; i++){
 		sp[0].bulk_wt[i] 	 	/= mass_bulk;

src/initialize.c

@@ -117,7 +117,7 @@ global_variable global_variable_alloc( bulk_info  *z_b ){
 	}
 
 	strcpy(gv.outpath,"./output/");				/** define the outpath to save logs and final results file	 						*/
-	strcpy(gv.version,"1.5.5 [17/10/2024]");	/** MAGEMin version 																*/
+	strcpy(gv.version,"1.5.6 [17/10/2024]");	/** MAGEMin version 																*/
 
 	/* generate parameters        		*/
 	strcpy(gv.buffer,"none");

src/toolkit.c

@@ -1236,7 +1236,7 @@ global_variable compute_phase_mol_fraction(			global_variable 	 gv,
 
 	/* pure phases */
 	for (int i = 0; i < gv.len_pp; i++){
-		if (gv.pp_flags[i][1] == 1){
+		if (gv.pp_flags[i][1] == 1 && gv.pp_flags[i][4] == 0){
 
 			sum 		= 0.0;
 			for (int j = 0; j < gv.len_ox; j++){

test/tests.jl

@@ -40,6 +40,54 @@ out         =   point_wise_minimization(P,T, data);
 @test sort(out.ph) == sort(["g", "ring", "wad"])
 Finalize_MAGEMin(data)
 
+# Tests from L. Candioti - ETH - Oct 2024
+@testset "test mass conservation" begin
+
+    # Without a buffer at 1100.0 C
+    data    = Initialize_MAGEMin("ig", verbose=false);
+    P,T     = 10.0, 1100.0
+    Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
+    X       = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
+    sys_in  = "wt"
+    out_hT  = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in)
+    Δρ_hT = abs( out_hT.rho - ((out_hT.frac_M_wt * out_hT.rho_M + out_hT.frac_S_wt * out_hT.rho_S )) )
+    @test Δρ_hT < 1e-10
+    Finalize_MAGEMin(data)
+
+
+    # Without a buffer at 800.0 C
+    data    = Initialize_MAGEMin("ig", verbose=false);
+    P,T     = 10.0, 800.0
+    Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
+    X       = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
+    sys_in  = "wt"
+    out_lT  = single_point_minimization(P, T, data, X=X, Xoxides=Xoxides, sys_in=sys_in)
+    Δρ_lT = abs( out_lT.rho - ((out_lT.frac_M_wt * out_lT.rho_M + out_lT.frac_S_wt * out_lT.rho_S )) )
+    @test Δρ_lT < 1e-10
+    Finalize_MAGEMin(data)
+
+    # With a buffer at 1100.0 C
+    data    = Initialize_MAGEMin("ig", buffer = "nno", verbose=false);
+    P,T     = 10.0, 1100.0
+    Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
+    X       = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
+    sys_in  = "wt"
+    out_BhT = single_point_minimization(P, T, data, X=X, B=0.0, Xoxides=Xoxides, sys_in=sys_in)
+    Δρ_BhT = abs( out_BhT.rho - ((out_BhT.frac_M_wt * out_BhT.rho_M + out_BhT.frac_S_wt * out_BhT.rho_S )) )
+    @test Δρ_BhT < 1e-10
+    Finalize_MAGEMin(data)
+
+    # With a buffer at 800.0 C
+    data    = Initialize_MAGEMin("ig", verbose=false);
+    P,T     = 10.0, 800.0
+    Xoxides = ["SiO2"; "Al2O3"; "CaO"; "MgO"; "FeO"; "Fe2O3"; "K2O"; "Na2O"; "TiO2"; "Cr2O3"; "H2O"];
+    X       = [48.43; 15.19; 11.57; 10.13; 6.65; 1.64; 0.59; 1.87; 0.68; 0.0; 3.0];
+    sys_in  = "wt"
+    out_BlT = single_point_minimization(P, T, data, X=X, B=0.0, Xoxides=Xoxides, sys_in=sys_in)
+    Δρ_BlT = abs( out_BlT.rho - ((out_BlT.frac_M_wt * out_BlT.rho_M + out_BlT.frac_S_wt * out_BlT.rho_S )) )
+    @test Δρ_BlT < 1e-10
+    Finalize_MAGEMin(data)
+end
 
 @testset "test activity buffers" begin
     # Initialize database  - new way