Tony's changes from 20180305

Form1.h

@@ -1134,11 +1134,8 @@ namespace zdg_ui2 {
 			System::ComponentModel::ComponentResourceManager^  resources = (gcnew System::ComponentModel::ComponentResourceManager(Form1::typeid));
 			try
 			{
-#ifdef NPP
+				//this->Icon = gcnew System::Drawing::Icon("c:\\phreeqc\\phreex.ico");
-				this->Icon = gcnew System::Drawing::Icon("c:\\phreeqc\\phreex.ico");
+				this->Icon = (cli::safe_cast<System::Drawing::Icon^>(resources->GetObject(L"$this.Icon")));
-#else
-				this->Icon = (cli::safe_cast<System::Drawing::Icon^  >(resources->GetObject(L"$this.Icon")));
-#endif
 			}
 			catch (...)
 			{

SurfaceCharge.h

@@ -106,6 +106,7 @@ public:
 	void Set_diffuse_layer_totals(cxxNameDouble & nd) {this->diffuse_layer_totals = nd;}
 	std::map<LDBLE, cxxSurfDL> &Get_g_map(void) {return g_map;}
 	void Set_g_map(std::map<LDBLE, cxxSurfDL> & t) {g_map = t;}
+	std::map<LDBLE, LDBLE> &Get_z_gMCD_map(void) { return z_gMCD_map; } // z, exp(-zF Psi / RT) * fraction of dl water
 	std::map<int, double> & Get_dl_species_map(void)       {return this->dl_species_map;}
 	void Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles);
 	void Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd);
@@ -122,6 +123,7 @@ protected:
 	// workspace variables
 	LDBLE sigma0, sigma1, sigma2, sigmaddl;
 	std::map<LDBLE, cxxSurfDL> g_map;
+	std::map<LDBLE, LDBLE> z_gMCD_map;
 	const static std::vector < std::string > vopts;
 	std::map<int, double> dl_species_map;
 };

class_main.cpp

@@ -277,8 +277,8 @@ write_banner(void)
 
 	/* version */
 #ifdef NPP
-	//len = sprintf(buffer, "* PHREEQC-%s *", "3.4.1 AmpŠre");
+	//len = sprintf(buffer, "* PHREEQC-%s *", "3.4.2 AmpŠre");
-	len = sprintf(buffer, "* PHREEQC-%s *", "3.4.1");
+	len = sprintf(buffer, "* PHREEQC-%s *", "3.4.2");
 #else
 	len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
 #endif
@@ -302,7 +302,7 @@ write_banner(void)
 
 	/* date */
 #ifdef NPP
-	len = sprintf(buffer, "%s", "February 15, 2018");
+	len = sprintf(buffer, "%s", "February 27, 2018");
 #else
 	len = sprintf(buffer, "%s", "@VER_DATE@");
 #endif
@@ -492,12 +492,12 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
 		screen_msg(sformatf("Database file: %s\n\n", token));
 		strcpy(db_file, token);
 #ifdef NPP
-		//output_msg(sformatf("Using PHREEQC: version 3.4.1 Ampère, compiled February 15, 2018\n"));
+		//output_msg(sformatf("Using PHREEQC: version 3.4.2 Ampère, compiled February 27, 2018\n"));
 #endif
 		output_msg(sformatf("   Input file: %s\n", in_file));
 		output_msg(sformatf("  Output file: %s\n", out_file));
 #ifdef NPP
-		output_msg(sformatf("Using PHREEQC: version 3.4.1, compiled February 15, 2018\n"));
+		output_msg(sformatf("Using PHREEQC: version 3.4.2, compiled February 27, 2018\n"));
 #endif
 		output_msg(sformatf("Database file: %s\n\n", token));
 #ifdef NPP

integrate.cpp

@@ -742,7 +742,7 @@ calc_all_donnan(void)
 {
 	bool converge; 
 	int cd_m;
-	LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq;
+	LDBLE new_g, f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq, ratio_aq_tot;
 	LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1;
 
 	if (use.Get_surface_ptr() == NULL)
@@ -813,6 +813,7 @@ calc_all_donnan(void)
 
 		/* fill in g's */
 		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
+		ratio_aq_tot = charge_ptr->Get_mass_water() / mass_water_bulk_x;
 
 		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
 		{
@@ -821,13 +822,14 @@ calc_all_donnan(void)
 			{
 				charge_ptr->Get_g_map()[z].Set_g(0);
 				charge_ptr->Get_g_map()[z].Set_dg(0);
+				charge_ptr->Get_z_gMCD_map()[z] = 0;
 				converge = true;
 				continue;
 			}
 			new_g = ratio_aq * (exp(cd_m * z * psi_avg) - 1);
-			if (use.Get_surface_ptr()->Get_only_counter_ions() &&
+			if (use.Get_surface_ptr()->Get_only_counter_ions() && surf_chrg_eq * z > 0)
-				((surf_chrg_eq < 0 && z < 0)
+				//((surf_chrg_eq < 0 && z < 0)
-				 || (surf_chrg_eq > 0 && z > 0)))
+				// || (surf_chrg_eq > 0 && z > 0)))
 				new_g = -ratio_aq;
 			if (new_g <= -ratio_aq)
 				new_g = -ratio_aq + G_TOL * 1e-3;
@@ -861,7 +863,19 @@ calc_all_donnan(void)
 			{
 				charge_ptr->Get_g_map()[z].Set_dg(-z);
 			}
-			/* save g for species */
+			/* save Boltzmann factor * water fraction for MCD calc's in transport */
+			if (converge)
+			{
+				if (use.Get_surface_ptr()->Get_only_counter_ions())
+				{
+					if (surf_chrg_eq * z > 0) // co-ions are not in the DL
+						charge_ptr->Get_z_gMCD_map()[z] = 0;
+					else // assume that counter-ions have the free water conc for diffusion
+						charge_ptr->Get_z_gMCD_map()[z] = ratio_aq_tot;
+				}
+				else
+					charge_ptr->Get_z_gMCD_map()[z] = (new_g / ratio_aq + 1) * ratio_aq_tot;
+			}
 		}
 		if (debug_diffuse_layer == TRUE)
 		{

pitzer.cpp

@@ -2303,7 +2303,6 @@ model_pz(void)
 			{
 				
 				count_basis_change++;
-				//count_unknowns -= (int) s_list.size();
 				count_unknowns -= count_s_x;
 				reprep();
 				full_pitzer = false;

print.cpp

@@ -2286,13 +2286,13 @@ print_totals(void)
 				   "Total alkalinity (eq/kg)  = ",
 				   (double) (total_alkalinity / mass_water_aq_x)));
 	}
-	if (carbon_unknown == NULL && total_carbon > 0.0)
+	if (carbon_unknown == NULL && total_carbon)
 	{
 		output_msg(sformatf("%45s%11.3e\n",
 				   "Total carbon (mol/kg)  = ",
 				   (double) (total_carbon / mass_water_aq_x)));
 	}
-	if (total_co2 > 0.0)
+	if (total_co2)
 		output_msg(sformatf("%45s%11.3e\n", "Total CO2 (mol/kg)  = ",
 			   (double) (total_co2 / mass_water_aq_x)));
 #ifdef NO_UTF8_ENCODING
@@ -2309,7 +2309,7 @@ print_totals(void)
 			(double) patm_x));
 	}
 
-	if (potV_x != 0.0)
+	if (potV_x)
 	{
 		output_msg(sformatf("%45s%5.2f\n", "Electrical Potential (Volt)  = ",
 			(double)potV_x));

sit.cpp

@@ -1313,7 +1313,6 @@ model_sit(void)
 			{
 				
 				count_basis_change++;
-				//count_unknowns -= (int) s_list.size();
 				count_unknowns -= count_s_x;
 				reprep();
 				full_pitzer = false;