pyEQL 1.4.0rc9__cp311-cp311-win_amd64.whl

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/integrate.cpp

@@ -0,0 +1,1219 @@
+#include "Phreeqc.h"
+#include "phqalloc.h"
+#include "Utils.h"
+#include "Solution.h"
+
+#define MAX_QUAD 20
+#define K_POLY 5
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calc_all_g(void)
+/* ---------------------------------------------------------------------- */
+{
+	int converge, converge1;
+	LDBLE new_g, xd1;
+	LDBLE epsilon;
+
+	if (use.Get_surface_ptr() == NULL)
+		return (OK);
+	/*
+	 *   calculate g for each surface
+	 */
+	epsilon = convergence_tolerance;
+	if (convergence_tolerance >= 1e-8)
+	{
+		G_TOL = 1e-9;
+	}
+	else
+	{
+		G_TOL = 1e-10;
+	}
+
+	converge = TRUE;
+
+	for (int j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != SURFACE_CB)
+			continue;
+		if (debug_diffuse_layer == TRUE)
+			output_msg(sformatf("Calc_all_g, X[%d]\n", j));
+		cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+		std::map<LDBLE, cxxSurfDL> temp_g_map;
+		cxxSurfDL temp_g;
+		charge_ptr->Get_g_map()[0] = temp_g;
+		temp_g_map[0] = temp_g;
+		xd_global = exp(-2 * x[j]->master[0]->s->la * LOG_10);
+		/* alpha = 0.02935 @ 25;        (ee0RT/2)**1/2, (L/mol)**1/2 C / m**2 */
+		/* 1000 J/kJ and 1000 L/m**3 */
+		//alpha_global =	sqrt(EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * 1000.0 *
+		//		 tk_x * 0.5);
+		alpha_global = sqrt(eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) * 1000.0 *
+			tk_x * 0.5);
+		/*
+		 *   calculate g for given surface for each species
+		 */
+		for (int i = 0; i < (int)this->s_x.size(); i++)
+		{
+			if (s_x[i]->type > HPLUS)
+				continue;
+			if (temp_g_map.find(s_x[i]->z) != temp_g_map.end())
+				continue;
+			z_global = s_x[i]->z;
+			if (charge_ptr->Get_grams() > 0.0)
+			{
+
+				if ((use.Get_surface_ptr()->Get_only_counter_ions() == false) ||
+					(((x[j]->master[0]->s->la > 0) && (z_global < 0))
+						|| ((x[j]->master[0]->s->la < 0) && (z_global > 0))))
+				{
+					if (xd_global > 0.1)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, xd_global);
+					}
+					else if (xd_global > 0.01)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, xd_global);
+					}
+					else if (xd_global > 0.001)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, xd_global);
+					}
+					else if (xd_global > 0.0001)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, .001);
+						new_g += qromb_midpnt(charge_ptr, 0.001, xd_global);
+					}
+					else if (xd_global > 0.00001)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, .001);
+						new_g += qromb_midpnt(charge_ptr, 0.001, .0001);
+						new_g += qromb_midpnt(charge_ptr, 0.0001, xd_global);
+					}
+					else if (xd_global > 0.000001)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, .001);
+						new_g += qromb_midpnt(charge_ptr, 0.001, .0001);
+						new_g += qromb_midpnt(charge_ptr, 0.0001, .00001);
+						new_g += qromb_midpnt(charge_ptr, 0.00001, xd_global);
+					}
+					else if (xd_global > 0.0000001)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, .001);
+						new_g += qromb_midpnt(charge_ptr, 0.001, .0001);
+						new_g += qromb_midpnt(charge_ptr, 0.0001, .00001);
+						new_g += qromb_midpnt(charge_ptr, 0.00001, .000001);
+						new_g += qromb_midpnt(charge_ptr, 0.000001, xd_global);
+					}
+					else if (xd_global > 0.00000001)
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, .001);
+						new_g += qromb_midpnt(charge_ptr, 0.001, .0001);
+						new_g += qromb_midpnt(charge_ptr, 0.0001, .00001);
+						new_g += qromb_midpnt(charge_ptr, 0.00001, .000001);
+						new_g += qromb_midpnt(charge_ptr, 0.000001, .0000001);
+						new_g += qromb_midpnt(charge_ptr, 0.0000001, xd_global);
+					}
+					else
+					{
+						new_g = qromb_midpnt(charge_ptr, 1.0, 0.1);
+						new_g += qromb_midpnt(charge_ptr, 0.1, 0.01);
+						new_g += qromb_midpnt(charge_ptr, 0.01, .001);
+						new_g += qromb_midpnt(charge_ptr, 0.001, .0001);
+						new_g += qromb_midpnt(charge_ptr, 0.0001, .00001);
+						new_g += qromb_midpnt(charge_ptr, 0.00001, .000001);
+						new_g += qromb_midpnt(charge_ptr, 0.000001, .0000001);
+						new_g += qromb_midpnt(charge_ptr, 0.0000001, .00000001);
+						new_g += qromb_midpnt(charge_ptr, 0.00000001, xd_global);
+					}
+				}
+				else
+				{
+					new_g = 0;
+				}
+			}
+			else
+			{
+				new_g = 0.0;
+			}
+			if ((use.Get_surface_ptr()->Get_only_counter_ions()) && new_g < 0)
+				new_g = 0;
+			converge1 = TRUE;
+			if (fabs(new_g) >= 1.)
+			{
+				if (fabs((new_g - charge_ptr->Get_g_map()[z_global].Get_g()) / new_g) > epsilon)
+				{
+					converge1 = FALSE;
+				}
+			}
+			else
+			{
+				if (fabs(new_g - charge_ptr->Get_g_map()[z_global].Get_g()) > epsilon)
+				{
+					converge1 = FALSE;
+				}
+			}
+			if (converge1 == FALSE)
+			{
+				converge = FALSE;
+				if (debug_diffuse_layer == TRUE)
+				{
+					output_msg(sformatf(
+						"\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+						(double)z_global,
+						(double)charge_ptr->Get_g_map()[z_global].Get_g(),
+						(double)new_g,
+						(double)(new_g - charge_ptr->Get_g_map()[z_global].Get_g())));
+				}
+			}
+			charge_ptr->Get_g_map()[z_global].Set_g(new_g);
+			if (new_g == 0)
+			{
+				charge_ptr->Get_g_map()[z_global].Set_dg(0.);
+			}
+			else
+			{
+				if (charge_ptr->Get_grams() > 0.0)
+				{
+					LDBLE dg = charge_ptr->Get_grams() *
+						charge_ptr->Get_specific_area() * alpha_global *
+						g_function(xd_global) / F_C_MOL;
+					dg *=
+						-2. / (exp(x[j]->master[0]->s->la * LOG_10) *
+							exp(x[j]->master[0]->s->la * LOG_10));
+					if ((xd_global - 1) < 0.0)
+					{
+						dg *= -1.0;
+					}
+
+					if (fabs(dg) < 1e-8)
+					{
+						xd1 = exp(-2 * 1e-3 * LOG_10);
+						new_g = qromb_midpnt(charge_ptr, 1.0, xd1);
+						dg = new_g / .001;
+					}
+					charge_ptr->Get_g_map()[z_global].Set_dg(dg);
+				}
+				else
+				{
+					charge_ptr->Get_g_map()[z_global].Set_dg(0.0);
+				}
+			}
+			temp_g_map[z_global] = charge_ptr->Get_g_map()[z_global];
+		}
+		if (debug_diffuse_layer == TRUE)
+		{
+			output_msg(sformatf("\nSurface component %d: charge,\tg,\tdg/dlny,\txd\n",
+				(int)charge_ptr->Get_g_map().size()));
+			std::map<LDBLE, cxxSurfDL>::iterator it;
+			for (it = charge_ptr->Get_g_map().begin(); it != charge_ptr->Get_g_map().end(); it++)
+			{
+				output_msg(sformatf(
+					"\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+					(double)it->first,
+					(double)it->second.Get_g(),
+					(double)it->second.Get_dg(),
+					(double)xd_global));
+			}
+		}
+	}
+	return (converge);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+g_function(LDBLE x_value)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE sum, return_value, sum1;
+	int i;
+	LDBLE ln_x_value;
+
+	if (equal(x_value, 1.0, G_TOL * 100) == TRUE)
+		return (0.0);
+	sum = 0.0;
+	ln_x_value = log(x_value);
+
+	cxxSurfaceCharge *charge_ptr = &(use.Get_surface_ptr()->Get_surface_charges()[0]);
+	std::map<LDBLE, cxxSurfDL>::iterator it = charge_ptr->Get_g_map().begin();
+	for (; it != charge_ptr->Get_g_map().end(); it++)
+	{
+		it->second.Set_psi_to_z(exp(ln_x_value * it->first) - 1.0);
+	}
+	for (i = 0; i < (int)this->s_x.size(); i++)
+	{
+		if (s_x[i]->type < H2O && s_x[i]->z != 0.0)
+		{
+			sum += s_x[i]->moles * charge_ptr->Get_g_map()[s_x[i]->z].Get_psi_to_z();
+		}
+	}
+	if (sum < 0.0)
+	{
+		sum = 0.0;
+		sum1 = 0.0;
+		output_msg(sformatf(
+			"Species\tmoles\tX**z-1\tsum\tsum charge\n"));
+		for (i = 0; i < (int)this->s_x.size(); i++)
+		{
+			if (s_x[i]->type < H2O && s_x[i]->z != 0.0)
+			{
+				sum += s_x[i]->moles * (pow(x_value, s_x[i]->z) - 1.0);
+				sum1 += s_x[i]->moles * s_x[i]->z;
+				output_msg(sformatf("%s\t%e\t%e\t%e\t%e\n",
+					s_x[i]->name, (double)s_x[i]->moles,
+					(double)(pow((LDBLE)x_value, (LDBLE)s_x[i]->z) -
+						1.0), (double)sum, (double)sum1));
+			}
+		}
+		error_string = sformatf("Negative sum in g_function, %e\t%e.",
+			(double)sum, (double)x_value);
+		error_msg(error_string, CONTINUE);
+		error_string = sformatf(
+			"Solutions must be charge balanced, charge imbalance is %e\n",
+			(double)sum1);
+		error_msg(error_string, STOP);
+	}
+
+	return_value =
+		(exp(ln_x_value * z_global) -
+			1) / sqrt((x_value * x_value * mass_water_aq_x * sum));
+	return (return_value);
+}
+/* ---------------------------------------------------------------------- */
+void Phreeqc::
+polint(LDBLE * xa, LDBLE * ya, int n, LDBLE xv, LDBLE * yv, LDBLE * dy)
+/* ---------------------------------------------------------------------- */
+{
+	int i, m, ns;
+	LDBLE den, dif, dift, ho, hp, w;
+
+	ns = 1;
+	dif = fabs(xv - xa[1]);
+	/*
+	 *   Malloc work space
+	 */
+	std::vector<double> c, d;
+	c.resize((size_t)n + 1);
+	d.resize((size_t)n + 1);
+
+	for (i = 1; i <= n; i++)
+	{
+		dift = fabs(xv - xa[i]);
+		if (dift < dif)
+		{
+			ns = i;
+			dif = dift;
+		}
+		c[i] = ya[i];
+		d[i] = ya[i];
+	}
+
+	*yv = ya[ns--];
+	for (m = 1; m < n; m++)
+	{
+		for (size_t i = 1; i <= n - m; i++)
+		{
+			ho = xa[i] - xv;
+			hp = xa[i + m] - xv;
+			w = c[i + 1] - d[i];
+			if ((den = ho - hp) == 0.0)
+			{
+				error_msg("In subroutine polint.", STOP);
+			}
+			den = w / den;
+			d[i] = hp * den;
+			c[i] = ho * den;
+		}
+		if (2 * ns < (n - m))
+		{
+			*dy = c[(size_t)ns + 1];
+		}
+		else
+		{
+			*dy = d[ns--];
+		}
+		*yv += *dy;
+
+		/*		*yv += (*dy = (2 * ns < (n-m) ? c[ns+1] : d[ns--])); */
+	}
+	return;
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+midpnt(LDBLE x1, LDBLE x2, int n)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE xv, tnm, sum, del, ddel;
+	int it, j;
+
+	if (n == 1)
+	{
+		midpoint_sv = (x2 - x1) * g_function(0.5 * (x1 + x2));
+		return (midpoint_sv);
+	}
+	else
+	{
+		for (it = 1, j = 1; j < n - 1; j++)
+			it *= 3;
+		tnm = (LDBLE)it;
+		del = (x2 - x1) / (3 * tnm);
+		ddel = del + del;
+		xv = x1 + 0.5 * del;
+		sum = 0.0;
+		for (j = 1; j <= it; j++)
+		{
+#if defined(PHREEQCI_GUI)
+			PhreeqcIWait(this);
+#endif
+			sum += g_function(xv);
+			xv += ddel;
+			sum += g_function(xv);
+			xv += del;
+		}
+		midpoint_sv = (midpoint_sv + (x2 - x1) * sum / tnm) / 3.0;
+		return midpoint_sv;
+	}
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+qromb_midpnt(cxxSurfaceCharge *charge_ptr, LDBLE x1, LDBLE x2)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE ss, dss;
+	LDBLE sv[MAX_QUAD + 2], h[MAX_QUAD + 2];
+	int j;
+
+	h[0] = 1.0;
+	sv[0] = midpnt(x1, x2, 1);
+	for (j = 1; j < MAX_QUAD; j++)
+	{
+		sv[j] = midpnt(x1, x2, j + 1);
+		h[j] = h[j - 1] / 9.0;
+
+		if (fabs(sv[j] - sv[j - 1]) <= G_TOL * fabs(sv[j]))
+		{
+			sv[j] *= charge_ptr->Get_grams() * charge_ptr->Get_specific_area() * alpha_global / F_C_MOL;	/* (ee0RT/2)**1/2, (L/mol)**1/2 C / m**2 */
+			if ((x2 - 1) < 0.0)
+				sv[j] *= -1.0;
+			if (debug_diffuse_layer == TRUE)
+			{
+				output_msg(sformatf(
+					"Iterations in qromb_midpnt: %d\n", j));
+			}
+			return (sv[j]);
+		}
+
+		if (j >= K_POLY - 1)
+		{
+			polint(&h[j - K_POLY], &sv[j - K_POLY], K_POLY, 0.0, &ss, &dss);
+			if (fabs(dss) <= G_TOL * fabs(ss) || fabs(dss) < G_TOL)
+			{
+				ss *= charge_ptr->Get_grams() * charge_ptr->Get_specific_area() * alpha_global / F_C_MOL;	/* (ee0RT/2)**1/2, (L/mol)**1/2 C / m**2 */
+				if ((x2 - 1) < 0.0)
+					ss *= -1.0;
+				if (debug_diffuse_layer == TRUE)
+				{
+					output_msg(sformatf(
+						"Iterations in qromb_midpnt: %d\n", j));
+				}
+				return (ss);
+			}
+		}
+
+	}
+	error_string = sformatf(
+		"\nToo many iterations integrating diffuse layer.\n");
+	error_msg(error_string, STOP);
+	return (-999.9);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calc_init_g(void)
+/* ---------------------------------------------------------------------- */
+{
+	if (use.Get_surface_ptr() == NULL)
+		return (OK);
+	/*
+	 *   calculate g for each surface
+	 */
+	for (int j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != SURFACE_CB)
+			continue;
+		cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+		xd_global = exp(-2 * x[j]->master[0]->s->la * LOG_10);
+		/* alpha = 0.02935 @ 25;      (ee0RT/2)**1/2, (L/mol)**1/2 C / m**2 */
+		/*  second 1000 is liters/m**3 */
+		//alpha_global =	sqrt(EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
+		//	1000.0 * tk_x * 0.5);
+		alpha_global = sqrt(eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
+			1000.0 * tk_x * 0.5);
+
+		if (charge_ptr->Get_g_map().size() == 0)
+		{
+			cxxSurfDL temp_g;
+			charge_ptr->Get_g_map()[0.0] = temp_g;
+		}
+		/*
+		 *   calculate g for given surface for each species
+		 */
+		for (int i = 0; i < (int)this->s_x.size(); i++)
+		{
+			if (s_x[i]->type > HPLUS)
+				continue;
+
+			if (charge_ptr->Get_g_map().find(s_x[i]->z) == charge_ptr->Get_g_map().end())
+			{
+				cxxSurfDL temp_g;
+				/* save g for charge */
+				if (charge_ptr->Get_grams() > 0.0)
+				{
+					temp_g.Set_g(2 * alpha_global * sqrt(mu_x) * (pow(xd_global, s_x[i]->z / 2.0) - 1) *
+						charge_ptr->Get_grams() *
+						charge_ptr->Get_specific_area() / F_C_MOL);
+					temp_g.Set_dg(-s_x[i]->z);
+					if (use.Get_surface_ptr()->Get_only_counter_ions() &&
+						temp_g.Get_g() < 0)
+					{
+						temp_g.Set_g(0);
+						temp_g.Set_dg(0);
+					}
+				}
+				else
+				{
+					temp_g.Set_g(0);
+					temp_g.Set_dg(-s_x[i]->z);
+				}
+				charge_ptr->Get_g_map()[s_x[i]->z] = temp_g;
+			}
+
+			{
+				int is = s_x[i]->number;
+				assert(is < (int)s_diff_layer.size());
+				// species found in diff_layer
+				s_diff_layer[is][charge_ptr->Get_name()].Set_g_moles(0);
+				s_diff_layer[is][charge_ptr->Get_name()].Set_dg_g_moles(0);
+			}
+		}
+		if (debug_diffuse_layer == TRUE)
+		{
+			output_msg(sformatf(
+				"\nSurface component %d: charge,\tg,\tdg\n",
+				(int)charge_ptr->Get_g_map().size()));
+			std::map<LDBLE, cxxSurfDL>::iterator it;
+			for (it = charge_ptr->Get_g_map().begin(); it != charge_ptr->Get_g_map().end(); it++)
+			{
+				output_msg(sformatf("\t%12f\t%12.4e\t%12.4e\n",
+					(double)it->first,
+					(double)it->second.Get_g(),
+					(double)it->second.Get_dg()));
+			}
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+initial_surface_water(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   In initial surface calculation, need to calculate
+	 *   mass of water in diffuse layer.
+	 *   diffuse layer water + aqueous solution water = bulk water.
+	 *   Ionic strength is fixed, so diffuse-layer water will not change
+	 */
+	LDBLE debye_length, b, r, rd, ddl_limit, rd_limit, fraction, sum_surfs, l_s;
+	LDBLE damp_aq;
+	/*
+	 *   Debye  length = 1/k = sqrt[eta*eta_zero*R*T/(2*F**2*mu_x*1000)], Dzombak and Morel, p 36
+	 *
+	 *   1000 converts kJ to J; 1000 converts Liters to meter**3; debye_length is in meters.
+	 */
+	 //debye_length = (EPSILON * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * tk_x)
+	 //	/ (2. * F_C_MOL * F_C_MOL * mu_x * 1000.);
+	debye_length = (eps_r * EPSILON_ZERO * R_KJ_DEG_MOL * 1000.0 * tk_x)
+		/ (2. * F_C_MOL * F_C_MOL * mu_x * 1000.);
+	debye_length = sqrt(debye_length);
+
+	/*  ddl is at most the fraction ddl_limit of bulk water */
+	ddl_limit = use.Get_surface_ptr()->Get_DDL_limit();
+
+	/*
+	 *   Loop through all surface components, calculate each H2O surface (diffuse layer),
+	 *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
+	 */
+
+	if (use.Get_surface_ptr()->Get_debye_lengths() > 0)
+	{
+		sum_surfs = 0.0;
+		for (int i = 0; i < count_unknowns; i++)
+		{
+			if (x[i]->type != SURFACE_CB)
+				continue;
+			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
+			sum_surfs +=
+				charge_ptr->Get_specific_area() *
+				charge_ptr->Get_grams();
+		}
+		rd = debye_length * use.Get_surface_ptr()->Get_debye_lengths();
+		use.Get_surface_ptr()->Set_thickness(rd);
+
+		if (!sum_surfs)
+		{
+			for (int i = 0; i < count_unknowns; i++)
+			{
+				if (x[i]->type != SURFACE_CB)
+					continue;
+				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
+				charge_ptr->Set_mass_water(0);
+			}
+		}
+		else if (state == INITIAL_SURFACE)
+		{
+			/* distribute water over DDL (rd) and free pore (r - rd) */
+			/* find r: free pore (m3) = pi * (r - rd)^2 * L, where L = A / (2*pi*r),
+			   A = sum_surfs = sum of the surface areas */
+			b = -2 * (rd + use.Get_solution_ptr()->Get_mass_water() / (1000 * sum_surfs));
+			r = 0.5 * (-b + sqrt(b * b - 4 * rd * rd));
+			/* DDL (m3) = pi * (r^2 - (r - rd)^2) * L */
+			rd_limit = (1 - sqrt(1 - ddl_limit)) * r;
+			/* rd should be smaller than r and the ddl limit */
+			if (rd > rd_limit)
+			{
+				mass_water_surfaces_x =
+					use.Get_solution_ptr()->Get_mass_water() * ddl_limit / (1 - ddl_limit);
+				r = 0.002 * (mass_water_surfaces_x +
+					use.Get_solution_ptr()->Get_mass_water()) / sum_surfs;
+				rd_limit = (1 - sqrt(1 - ddl_limit)) * r;
+				rd = rd_limit;
+				use.Get_surface_ptr()->Set_thickness(rd);
+			}
+			else
+				mass_water_surfaces_x =
+				(r * r / pow(r - rd, 2) - 1) * use.Get_solution_ptr()->Get_mass_water();
+			for (int i = 0; i < count_unknowns; i++)
+			{
+				if (x[i]->type != SURFACE_CB)
+					continue;
+				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
+				l_s = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
+				charge_ptr->Set_mass_water(mass_water_surfaces_x * l_s / sum_surfs);
+			}
+		}
+		else
+		{
+			r = 0.002 * mass_water_bulk_x / sum_surfs;
+			rd_limit = (1 - sqrt(1 - ddl_limit)) * r;
+			if (rd > rd_limit)
+			{
+				rd = rd_limit;
+				use.Get_surface_ptr()->Set_thickness(rd);
+				fraction = ddl_limit;
+			}
+			else
+				fraction = 1 - pow(r - rd, 2) / (r * r);
+			damp_aq = 1.0;
+			if (g_iterations > 10)
+				damp_aq = 0.2;
+			else if (g_iterations > 5)
+				damp_aq = 0.5;
+			mass_water_surfaces_x = damp_aq * fraction * mass_water_bulk_x +
+				(1 - damp_aq) * mass_water_surfaces_x;
+			for (int i = 0; i < count_unknowns; i++)
+			{
+				if (x[i]->type != SURFACE_CB)
+					continue;
+				cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
+				l_s = charge_ptr->Get_specific_area() *
+					charge_ptr->Get_grams();
+				charge_ptr->Set_mass_water(mass_water_surfaces_x * l_s / sum_surfs);
+			}
+		}
+	}
+	else
+	{
+		/* take constant thickness of, default 1e-8 m (100 Angstroms) */
+		mass_water_surfaces_x = 0.0;
+		for (int i = 0; i < count_unknowns; i++)
+		{
+			if (x[i]->type != SURFACE_CB)
+				continue;
+			cxxSurfaceCharge *charge_ptr = use.Get_surface_ptr()->Find_charge(x[i]->surface_charge);
+			charge_ptr->Set_mass_water(charge_ptr->Get_specific_area() *
+				charge_ptr->Get_grams() * use.Get_surface_ptr()->Get_thickness() *
+				1000);
+			mass_water_surfaces_x += charge_ptr->Get_mass_water();
+		}
+	}
+
+	if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC)
+		mass_water_bulk_x = mass_water_aq_x + mass_water_surfaces_x;
+	else
+	{
+		/*  for variable distribution of water over DDL and bulk... */
+		if (state > INITIAL_SURFACE)
+			mass_water_aq_x = mass_water_bulk_x - mass_water_surfaces_x;
+		else
+			mass_water_bulk_x = mass_water_aq_x + mass_water_surfaces_x;
+	}
+
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sum_diffuse_layer(cxxSurfaceCharge *charge_ptr)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE mass_water_surface;
+	LDBLE molality, moles_excess, moles_surface;
+
+	if (use.Get_surface_ptr() == NULL)
+		return (OK);
+	/*
+	 *   Find position of component in list of components
+	 */
+
+	 /*
+	  *   Loop through all surface components, calculate each H2O surface (diffuse layer),
+	  *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
+	  */
+	count_elts = 0;
+	paren_count = 0;
+	mass_water_surface = charge_ptr->Get_mass_water();
+	for (int j = 0; j < (int)this->s_x.size(); j++)
+	{
+		if (s_x[j]->type > HPLUS)
+			continue;
+		molality = under(s_x[j]->lm);
+		LDBLE g = charge_ptr->Get_g_map()[s_x[j]->z].Get_g();
+		if (s_x[j]->erm_ddl != 1)
+		{
+			LDBLE ratio_aq = mass_water_surface / mass_water_aq_x;
+			LDBLE g2 = g / ratio_aq + 1;
+			g = ratio_aq * (g2 * s_x[j]->erm_ddl - 1);
+		}
+		moles_excess = mass_water_aq_x * molality * g;
+		moles_surface = mass_water_surface * molality + moles_excess;
+		/*
+		 *   Accumulate elements in diffuse layer
+		 */
+		add_elt_list(s_x[j]->next_elt, moles_surface);
+	}
+	add_elt_list(s_h2o->next_elt, mass_water_surface / gfw_water);
+	elt_list_combine();
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+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, ratio_surf_aq, co_ion;
+	LDBLE new_g2, f_psi2, surf_chrg_eq2, psi_avg2, dif, var1, viscos;
+	cxxSurface *surf_ptr = use.Get_surface_ptr();
+
+	if (surf_ptr == NULL)
+		return (OK);
+	f_sinh = sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
+		tk_x * mu_x);
+	bool only_count = surf_ptr->Get_only_counter_ions();
+	bool correct_D = surf_ptr->Get_correct_D();
+	/*   calculate g for each surface...
+	 */
+	if (!calculating_deriv || surf_ptr->Get_debye_lengths() ||
+		correct_D) // DL_pitz && correct_D
+		initial_surface_water();
+	// z1, z2, fr_cat2 are the counter-ions, z_1, z_2, fr_ani2 are for co-ions.
+	LDBLE nDbl = 1, db_lim = 2, f_free, fr_cat2, fr_ani2;
+	LDBLE z1, z2, z_1, z_2;
+	z1 = z2 = z_1 = z_2 = f_free = fr_cat2 = fr_ani2 = 0;
+	/*
+	 *  sum eq of each charge number in solution...
+	 */
+	std::map<LDBLE, LDBLE>::iterator it;
+	for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
+	{
+		it->second = 0.0;
+	}
+	charge_group_map.clear();
+	for (int i = 0; i < (int)this->s_x.size(); i++)
+	{
+		if (s_x[i]->type > HPLUS)
+			continue;
+		charge_group_map[s_x[i]->z] += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl;
+	}
+	for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
+	{
+		if      (it->first < -1.5) { z_2 += it->second; continue; }
+		else if (it->first < 0)    { z_1 += it->second; continue; }
+		else if (it->first < 1.5)  { z1  += it->second; continue; }
+		else					   { z2  += it->second; continue; }
+	}
+	if (correct_D)
+	{
+		if ((nDbl = surf_ptr->Get_debye_lengths()) == 0)
+		{
+			LDBLE debye_length = f_sinh / (F_C_MOL * mu_x * 4e3);
+			nDbl = surf_ptr->Get_thickness() / debye_length;
+		}
+		fr_ani2 = z_2 / (z_1 + z_2);
+		fr_cat2 = z2  / (z1 + z2);
+		db_lim = 2 - 0.5 * (fr_cat2 + fr_ani2);
+		if (nDbl > db_lim)
+		{
+			f_free = 1 - db_lim / nDbl;
+			if (f_free < 0) f_free = 0;
+		}
+	}
+
+	converge = TRUE;
+	viscos = 0;
+	for (int j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != SURFACE_CB)
+			continue;
+		cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge);
+
+		if (debug_diffuse_layer == TRUE)
+			output_msg(sformatf("Calc_all_g, X[%d]\n", j));
+
+		/* find surface charge from potential... */
+		A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
+		if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC)
+		{
+			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
+			f_psi = f_psi / 2;
+			cd_m = 1;
+		}
+		else
+		{
+			f_psi = x[j]->master[0]->s->la * LOG_10;
+			cd_m = -1;
+		}
+		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
+		LDBLE lim_seq = 5e3;
+		if (correct_D) lim_seq = 5e3;
+		if (fabs(surf_chrg_eq) > lim_seq)
+		{
+			surf_chrg_eq = (surf_chrg_eq < 0 ? -lim_seq : lim_seq);
+			var1 = surf_chrg_eq / (A_surf * f_sinh / F_C_MOL);
+			var1 = (var1 + sqrt(var1 * var1 + 1));
+			f_psi = (var1 > 1e-8 ? log(var1) : -18.4);
+			surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
+			x[j]->master[0]->s->la = f_psi / LOG_10;
+		}
+		/* also for the derivative... */
+		dif = 1e-5;
+		f_psi2 = f_psi + dif;
+		surf_chrg_eq2 = A_surf * f_sinh * sinh(f_psi2) / F_C_MOL;
+
+		/* find psi_avg that matches surface charge... */
+		std::vector<LDBLE> zcorr(charge_group_map.size());
+		std::vector<LDBLE> zcorr2(charge_group_map.size());
+		//LDBLE fD = 0;
+		psi_avg = calc_psi_avg(charge_ptr, surf_chrg_eq, nDbl, f_free, zcorr);
+		psi_avg2 = calc_psi_avg(charge_ptr, surf_chrg_eq2, nDbl, f_free, zcorr2);
+
+		/*output_msg(sformatf( "psi's  %e %e %e\n", f_psi, psi_avg, surf_chrg_eq)); */
+
+		/* fill in g's */
+		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
+		ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_surfaces_x;
+		//ratio_surf_aq = charge_ptr->Get_mass_water() / mass_water_bulk_x;
+		if (correct_D)
+			ratio_aq *= (1 - f_free);
+		int z_iter = 0;
+		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
+		{
+			LDBLE z = it->first, z1 = z;
+			co_ion = surf_chrg_eq * z;
+			if (correct_D)
+				z1 = zcorr[z_iter];
+
+			if (!ratio_aq)
+			{
+				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 * z1 * psi_avg) - 1);
+			if (only_count && co_ion > 0)
+				new_g = -ratio_aq;
+			if (new_g <= -ratio_aq)
+				new_g = -ratio_aq + G_TOL * 1e-3;
+			new_g2 = ratio_aq * (exp(cd_m * z1 * psi_avg2) - 1);
+			if (only_count && co_ion > 0)
+				new_g2 = -ratio_aq;
+			if (new_g2 <= -ratio_aq)
+				new_g2 = -ratio_aq + G_TOL * 1e-3;
+			if (fabs(new_g) >= 1)
+			{
+				if (fabs((new_g - charge_ptr->Get_g_map()[z].Get_g()) / new_g) > convergence_tolerance)
+				{
+					converge = FALSE;
+				}
+			}
+			else
+			{
+				if (fabs(new_g - charge_ptr->Get_g_map()[z].Get_g()) > convergence_tolerance)
+				{
+					converge = FALSE;
+				}
+			}
+			charge_ptr->Get_g_map()[z].Set_g(new_g);
+			if (new_g != 0)
+			{
+				charge_ptr->Get_g_map()[z].Set_dg((new_g2 - new_g) / dif);
+			}
+			else
+			{
+				charge_ptr->Get_g_map()[z].Set_dg(-z);
+			}
+			/* save Boltzmann factor * water fraction for MCD calc's in transport */
+			if (converge)
+			{
+				if (only_count && co_ion > 0) // co-ions are not in the DL
+						charge_ptr->Get_z_gMCD_map()[z] = 0;
+				else
+				{
+					charge_ptr->Get_z_gMCD_map()[z] = (exp(cd_m * z1 * psi_avg) * (1 - f_free) + f_free) *
+						ratio_surf_aq;// * s_x[]->moles == mol_DL in charge_ptr
+				}
+			}
+			z_iter++;
+		}
+
+		charge_ptr->Set_f_free(f_free);
+		if (debug_diffuse_layer == TRUE)
+		{
+			std::string name = x[j]->master[0]->elt->name;
+			Utilities::replace("_psi", "", name);
+			output_msg(sformatf(
+				"\nDonnan all on %s (%d): charge, \tg, \tdg, \tzcorr, \tPsi_surface = %8f V, \tDebye lengths = %8f. \n",
+				name.c_str(), (int)charge_ptr->Get_g_map().size(),
+				x[j]->master[0]->s->la * 2 * LOG_10 * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ,
+				nDbl));
+			int i = 0;
+			for (std::map<LDBLE, cxxSurfDL>::iterator i_it = charge_ptr->Get_g_map().begin();
+				i_it != charge_ptr->Get_g_map().end(); i_it++)
+			{
+				output_msg(sformatf("\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+					(double)i_it->first,
+					(double)i_it->second.Get_g(),
+					(double)i_it->second.Get_dg(),
+					(double)zcorr[i]));
+				i++;
+			}
+		}
+	}
+	return (converge);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calc_init_donnan(void)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE f_psi, surf_chrg_eq, psi_avg, f_sinh, A_surf, ratio_aq;
+	cxxSurface *surf_ptr = use.Get_surface_ptr();
+
+	if (surf_ptr == NULL)
+		return (OK);
+	f_sinh =
+		//sqrt(8000.0 * EPSILON * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
+		//	 tk_x * mu_x);
+		sqrt(8000.0 * eps_r * EPSILON_ZERO * (R_KJ_DEG_MOL * 1000.0) *
+			tk_x * mu_x);
+	if (convergence_tolerance >= 1e-8)
+	{
+		G_TOL = 1e-9;
+	}
+	else
+	{
+		G_TOL = 1e-13;
+	}
+	/*
+	 *  sum eq of each charge number in solution...
+	 */
+	charge_group_map.clear();
+	charge_group_map[0.0] = 0.0;
+
+	for (int i = 0; i < (int)this->s_x.size(); i++)
+	{
+		if (s_x[i]->type > HPLUS)
+			continue;
+		if (charge_group_map.find(s_x[i]->z) != charge_group_map.end())
+		{
+			charge_group_map.find(s_x[i]->z)->second += s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl;
+		}
+		else
+		{
+			charge_group_map[s_x[i]->z] = s_x[i]->z * s_x[i]->moles * s_x[i]->erm_ddl;
+		}
+	}
+	std::vector<LDBLE> zcorr(charge_group_map.size());
+	/*
+	 *   calculate g for each surface...
+	 */
+	for (int j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != SURFACE_CB)
+			continue;
+		cxxSurfaceCharge *charge_ptr = surf_ptr->Find_charge(x[j]->surface_charge);
+		charge_ptr->Get_g_map().clear();
+
+		/* find surface charge from potential... */
+		A_surf = charge_ptr->Get_specific_area() * charge_ptr->Get_grams();
+		if (surf_ptr->Get_type() == cxxSurface::CD_MUSIC)
+		{
+			f_psi = x[(size_t)j + 2]->master[0]->s->la * LOG_10;	/* -FPsi/RT */
+			f_psi = f_psi / 2;
+		}
+		else
+			f_psi = x[j]->master[0]->s->la * LOG_10;
+		surf_chrg_eq = A_surf * f_sinh * sinh(f_psi) / F_C_MOL;
+
+		/* find psi_avg that matches surface charge... */
+		psi_avg = calc_psi_avg(charge_ptr, 0 * surf_chrg_eq, 0, 0, zcorr);
+
+		/* fill in g's */
+		ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
+
+		std::map<LDBLE, LDBLE>::iterator kit;
+		for (kit = charge_group_map.begin(); kit != charge_group_map.end(); kit++)
+		{
+			LDBLE z = kit->first;
+			LDBLE eq = kit->second;
+
+			charge_ptr->Get_g_map()[z].Set_g(ratio_aq * (exp(-z * psi_avg) - 1));
+
+			if (surf_ptr->Get_only_counter_ions()
+				&& ((surf_chrg_eq < 0 && z < 0)
+					|| (surf_chrg_eq > 0 && z > 0)))
+				charge_ptr->Get_g_map()[z].Set_g(-ratio_aq);
+
+			if (charge_ptr->Get_g_map()[z].Get_g() != 0)
+			{
+				charge_ptr->Get_g_map()[z].Set_dg(-A_surf * f_sinh * cosh(f_psi) /
+					(eq * F_C_MOL));
+			}
+			else
+			{
+				charge_ptr->Get_g_map()[z].Set_dg(-z);
+			}
+			/* save g for species */
+			for (int i = 0; i < (int)this->s_x.size(); i++)
+			{
+				int is = s_x[i]->number;
+				assert(is < (int)s_diff_layer.size());
+
+				s_diff_layer[is][charge_ptr->Get_name()].Set_g_moles(0.0);
+				s_diff_layer[is][charge_ptr->Get_name()].Set_dg_g_moles(0.0);
+			}
+		}
+		if (debug_diffuse_layer == TRUE)
+		{
+			std::string name = x[j]->master[0]->elt->name;
+			Utilities::replace("_psi", "", name);
+			output_msg(sformatf(
+				"\nDonnan init on %s : charge, \tg, \tdg, \tzcorr, Psi_surface = %8f V. \n",
+				name.c_str(),
+				x[j]->master[0]->s->la * 2 * LOG_10 * R_KJ_DEG_MOL *
+				tk_x / F_KJ_V_EQ));
+			for (std::map<LDBLE, cxxSurfDL>::iterator i_it = charge_ptr->Get_g_map().begin();
+				i_it != charge_ptr->Get_g_map().end(); i_it++)
+			{
+				output_msg(sformatf("\t%12f\t%12.4e\t%12.4e\t%12.4e\n",
+					(double)i_it->first,
+					(double)i_it->second.Get_g(),
+					(double)i_it->second.Get_dg()));
+			}
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+calc_psi_avg(cxxSurfaceCharge *charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector<LDBLE> &zcorr)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 * calculate the average (F * Psi / RT) that lets the DL charge counter the surface charge
+	 */
+	LDBLE fd, fd1, p, /*psi_DL, */p_psi = R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ, temp, ratio_aq, z, Z1, Z1_c, eq, co_ion, sum_counter, sum_co;
+	LDBLE z1, z2, z_1, z_2;
+	ratio_aq = charge_ptr->Get_mass_water() / mass_water_aq_x;
+	p = 0;
+	if (surf_chrg_eq == 0 || ratio_aq == 0)
+		return (0.0);
+	else if (surf_chrg_eq < 0)
+		p = -0.5 * log(-surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1);
+	else if (surf_chrg_eq > 0)
+		p = 0.5 * log(surf_chrg_eq * ratio_aq * (1 - f_free) / mu_x + 1);
+	/*
+	 * Optimize p in SS{s_x[i]->moles * z_i * g(p)} = -surf_chrg_eq
+	 *  g(p) = exp(-p * z_i) * ratio_aq * (1 - f_free)
+	 * Elsewhere in PHREEQC, g is the excess, after subtraction of conc's for p = 0:
+	 *		      g(p) = (exp(-p *z_i) - 1) * ratio_aq
+	 * with correct_D true and f_free > 0:
+	     c_edl = c_free * (f_free + (1 - f_free) * exp(-p * z_i))
+	 * with correct_D true and f_free == 0:
+	 * correct ions to better match the integrated PB concentrations:
+		 Gamma = abs(surf_chrg_eq / A_surf / 1e-6)
+		 a = cgc[1] * nDbl**cgc[2]
+		 b = Gamma**cgc[3] / abs(log10(I))
+		 counter_ions...
+		 z == 1? z1 = cgc[0] * I**(a * b)
+		 z == 2? z2 = 2 * cgc[4] * I**(cgc[5] * a * b)
+		 co_ions...
+		 c = cgc[7] * nDbl**cgc[8] * Gamma**cgc[9]
+		 z == -1? z_1 = -cgc[6] * I**(c)
+		 z == -2? z_2 = -2 * cgc[10] * I**(c * cgc[11])
+		 c_edl = c_free * exp(-p * z_i)
+	 */
+
+	cxxSurface *surf_ptr = use.Get_surface_ptr();
+	bool correct_D = surf_ptr->Get_correct_D(),  local_correct_D = correct_D;
+	bool only_count = surf_ptr->Get_only_counter_ions();
+	LDBLE Gamma, cgc[12] = { 0.3805, -0.0106, 1.96, 0.812,
+							0.395, 2.13,
+							0.380, 0.0408, 0.799, 0.594,
+							0.373, 1.181 };
+	if (correct_D)
+	{
+		if (f_free)
+		{
+			z1 = z2 = z_1 = z_2 = 1;
+		}
+		else
+		{
+			if (!surf_ptr->Donnan_factors.empty())
+			{
+				std::copy(surf_ptr->Donnan_factors.begin(), surf_ptr->Donnan_factors.end(), cgc);
+				z1 = cgc[0];
+				z2 = cgc[1];
+				z_1 = cgc[2];
+				z_2 = cgc[3];
+			}
+			else
+			{
+				Gamma = fabs(surf_chrg_eq) / (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / 1e-6;
+				LDBLE a = cgc[1] * pow(nDbl, cgc[2]),
+					b = pow(Gamma, cgc[3]) / abs(log10(mu_x));
+				// counter_ions...
+				z1 = cgc[0] * pow(mu_x, (a * b));
+				z2 = cgc[4] * pow(mu_x, (cgc[5] * a * b));
+				if (z1 > 1) z1 = 1;
+				if (z2 > 1) z2 = 1;
+				// co_ions...
+				LDBLE c = cgc[7] * pow(nDbl, cgc[8]) * pow(Gamma, cgc[9]);
+				z_1 = cgc[6] * pow(mu_x, c);
+				z_2 = cgc[10] * pow(mu_x, (c * cgc[11]));
+			}
+		}
+	}
+
+	int l_iter = 0, z_iter;
+	sum_co = sum_counter = 0;
+	do
+	{
+		fd = surf_chrg_eq;
+		fd1 = 0.0;
+		z_iter = 0;
+		if (l_iter == 1 && local_correct_D && fabs(sum_counter) < fabs(sum_co))
+		{
+			local_correct_D = false;
+			l_iter = 0;
+		}
+		std::map<LDBLE, LDBLE>::iterator it;
+		for (it = charge_group_map.begin(); it != charge_group_map.end(); it++)
+		{
+			z = it->first;
+			Z1 = z;
+			if (l_iter == 0) zcorr[z_iter] = z;
+			co_ion = surf_chrg_eq * z;
+			if (!z || (only_count && co_ion > 0))
+			{
+				z_iter++;
+				continue;
+			}
+			if (nDbl && local_correct_D)
+			{
+				/*psi_DL = fabs(p * p_psi);*/
+				if (co_ion < 0)
+				{//counter-ion
+					if (fabs(z) > 1.5) temp = z2;
+					else               temp = z1;
+					sum_counter += z * temp;
+				}
+				else
+				{// co-ion
+					if (fabs(z) > 1.5) temp = z_2;
+					else               temp = z_1;
+					sum_co += z * temp;
+				}
+				zcorr[z_iter] = z * temp;
+			}
+			Z1 = zcorr[z_iter];
+			eq = it->second;
+			temp = exp(-Z1 * p) * ratio_aq * (1 - f_free);
+
+			fd += eq * temp;
+			fd1 -= Z1 * eq * temp;
+			if (z == 1) Z1_c = Z1;
+			z_iter++;
+		}
+		fd /= -fd1;
+		p += (fd > 1) ? 1 : ((fd < -1) ? -1 : fd);
+		if (fabs(p) < G_TOL)
+			p = 0.0;
+		l_iter++;
+		if (l_iter > 50)
+		{
+			pr.all = TRUE;
+			pr.exchange = TRUE;
+			pr.headings = TRUE;
+			pr.pp_assemblage = TRUE;
+			pr.species = TRUE;
+			pr.surface = TRUE;
+			pr.totals = TRUE;
+			print_all();
+			error_string = sformatf(
+				"\nToo many iterations in subroutine calc_psi_avg; surface charge = %12.4e; surface water = %12.4e.\n",
+				(double)surf_chrg_eq, (double)charge_ptr->Get_mass_water());
+			error_msg(error_string, STOP);
+		}
+	} while (fabs(fd) > 1e-12 && p != 0.0);
+	if (debug_diffuse_layer == TRUE)
+		output_msg(sformatf(
+			"iter in calc_psi_avg = %d. g(+1) = %8f, surface charge = %12.4e, psi_DL = %12.3e V.\n",
+			l_iter, (double)(exp(-p) - 1), (double)surf_chrg_eq, (double)(p * Z1_c * p_psi)));
+
+	return (p);
+}