pyEQL 1.4.0rc9__cp311-cp311-win_amd64.whl

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

@@ -0,0 +1,2709 @@
+#include "Phreeqc.h"
+#include "phqalloc.h"
+#include "Exchange.h"
+#include "Solution.h"
+#define PITZER_LISTS
+#define PITZER
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer_init(void)
+/* ---------------------------------------------------------------------- */
+{
+	int i;
+/*
+ *      Initialization for pitzer
+ */
+	pitzer_model = FALSE;
+	use_etheta = TRUE;
+	pitz_params.clear();
+	theta_params.clear();
+
+	ICON = TRUE;
+	OTEMP = -100.;
+	OPRESS = -100.;
+	for (i = 0; i < 23; i++)
+	{
+		BK[i] = 0.0;
+		DK[i] = 0.0;
+	}
+	pitzer_pe = FALSE;
+	VP = 0;
+	DW0 = 0;
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer_tidy(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Make lists of species for cations, anions, neutral
+	 */
+	const char *string1, *string2;
+	int i, j, order;
+	int i0, i1, i2;
+	//int count_pos, count_neg, count_neut, count[3], jj;
+	int count_neut, count[3], jj;
+	LDBLE z0, z1;
+	class pitz_param *pzp_ptr;
+	class theta_param *theta_param_ptr;
+	/*
+	* Ensure new parameters are calculated
+	*/
+	OTEMP = -100.;
+	OPRESS = -100.;
+	/*
+	 *  allocate pointers to species structures
+	 */
+	spec.clear();
+	spec.resize(3 * s.size(), NULL);
+	cations = &spec[0];
+	neutrals = &(spec[s.size()]);
+	anions = &(spec[2 * s.size()]);
+	MAXCATIONS = (int)s.size();
+	FIRSTANION = 2 * (int)s.size();
+	MAXNEUTRAL = (int)s.size();
+	count_cations = 0;
+	count_anions = 0;
+	count_neutrals = 0;
+	if (itmax < 200)
+		itmax = 200;
+	/*
+	 *  allocate other arrays for Pitzer
+	 */
+	IPRSNT.resize(3 * s.size());
+	M.resize(3 * s.size());
+	LGAMMA.resize(3 * s.size());
+
+	for (i = 0; i < (int)s.size(); i++)
+	{
+		if (s[i] == s_eminus)
+			continue;
+		if (s[i] == s_h2o)
+			continue;
+		if (s[i]->type == EX || s[i]->type == SURF) 
+			continue;
+		if (s[i]->z < -.001)
+		{
+			anions[count_anions++] = s[i];
+		}
+		else if (s[i]->z > .001)
+		{
+			cations[count_cations++] = s[i];
+		}
+		else
+		{
+			neutrals[count_neutrals++] = s[i];
+		}
+	}
+	/*
+	 *  Add etheta to parameter list in case theta not defined for 
+	 *  cation-cation or anion-anion pair
+	 *  Remove old TYPE_ETHETA definitions
+	 */
+
+	std::vector<pitz_param*> pitz_params_temp = pitz_params;
+	pitz_params.clear();
+
+	for (i = 0; i < (int)pitz_params_temp.size(); i++)
+	{
+		if (pitz_params_temp[i]->type == TYPE_ETHETA)
+		{
+			delete pitz_params_temp[i]; 
+		}
+		else
+		{
+			pitz_params.push_back(pitz_params_temp[i]);
+		}
+	}
+	for (i = 0; i < count_cations - 1; i++)
+	{
+		for (j = i + 1; j < count_cations; j++)
+		{
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
+			pzp_ptr = pitz_param_read(line, 2);
+			pzp_ptr->type = TYPE_ETHETA;
+			size_t count_pitz_param = pitz_params.size();
+			pitz_params.resize(count_pitz_param + 1);
+			pitz_params[count_pitz_param] = pzp_ptr;
+		}
+	}
+	for (i = 2 * (int)s.size(); i < 2 * (int)s.size() + count_anions - 1; i++)
+	{
+		for (j = i + 1; j < 2 * (int)s.size() + count_anions; j++)
+		{
+			snprintf(line, max_line, "%s %s 1", spec[i]->name, spec[j]->name);
+			pzp_ptr = pitz_param_read(line, 2);
+			pzp_ptr->type = TYPE_ETHETA;
+			size_t count_pitz_param = pitz_params.size();
+			pitz_params.resize(count_pitz_param + 1);
+			pitz_params[count_pitz_param] = pzp_ptr;
+		}
+	}
+	/*
+	 *  put species numbers in pitz_params
+	 */
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		for (j = 0; j < 3; j++)
+		{
+			if (pitz_params[i]->species[j] == NULL)
+				continue;
+			pitz_params[i]->ispec[j] = ISPEC(pitz_params[i]->species[j]);
+			if ((j < 2 && pitz_params[i]->ispec[j] == -1) ||
+				(j == 2 && (pitz_params[i]->type == TYPE_PSI || pitz_params[i]->type == TYPE_ZETA)
+				 && pitz_params[i]->ispec[j] == -1))
+			{
+				input_error++;
+				error_string = sformatf(
+						"Species for Pitzer parameter not defined in SOLUTION_SPECIES, %s",
+						pitz_params[i]->species[j]);
+				error_msg(error_string, CONTINUE);
+				return (ERROR);
+			}
+		}
+	}
+	/*
+	 * MacInnes data
+	 */
+	string1 = string_hsave("K+");
+	string2 = string_hsave("Cl-");
+	IC = ISPEC(string2);
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		if ((pitz_params[i]->species[0] == string1 &&
+			pitz_params[i]->species[1] == string2) ||
+			(pitz_params[i]->species[0] == string2 &&
+			pitz_params[i]->species[1] == string1) )
+		{
+			switch (pitz_params[i]->type)
+			{
+			case TYPE_B0:
+				mcb0 = pitz_params[i];
+				break;
+			case TYPE_B1:
+				mcb1 = pitz_params[i];
+				break;
+			case TYPE_C0:
+				mcc0 = pitz_params[i];
+				break;
+			case TYPE_B2:
+			case TYPE_THETA:
+			case TYPE_LAMBDA:
+			case TYPE_ZETA:
+			case TYPE_PSI:
+			case TYPE_ETHETA:
+			case TYPE_ALPHAS:
+			case TYPE_MU:
+			case TYPE_ETA:
+			case TYPE_Other:
+			default:
+				break;
+			}
+		}
+	}
+	if (mcb0 == NULL && mcb1 == NULL && mcc0 == NULL && ICON == TRUE)
+	{
+		error_string = sformatf(
+				"No KCl interaction parameters, turning off MacInnes scaling.");
+		warning_msg(error_string);
+		ICON = FALSE;
+	}
+	/*
+	 * Set alpha values
+	 */
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		z0 = fabs(spec[pitz_params[i]->ispec[0]]->z);
+		z1 = fabs(spec[pitz_params[i]->ispec[1]]->z);
+		if (equal(z0, 1.0, 1e-8) || equal(z1, 1.0, 1e-8))
+		{
+			order = 1;
+		}
+		else if (equal(z0, 2.0, 1e-8) && equal(z1, 2.0, 1e-8))
+		{
+			order = 2;
+		}
+		else
+		{
+			order = 3;
+		}
+		if (pitz_params[i]->type == TYPE_B1)
+		{
+			switch (order)
+			{
+			case 1:
+			case 3:
+				pitz_params[i]->alpha = 2.0;
+				break;
+			case 2:
+				pitz_params[i]->alpha = 1.4;
+				break;
+			}
+		}
+		else if (pitz_params[i]->type == TYPE_B2)
+		{
+			switch (order)
+			{
+			case 1:
+				pitz_params[i]->alpha = 12.0;
+				break;
+			case 2:
+				pitz_params[i]->alpha = 12.0;
+				break;
+			case 3:
+				pitz_params[i]->alpha = 50.0;
+				break;
+			}
+		}
+	}
+	/*
+	 * Add specific alphas
+	 */
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		if (pitz_params[i]->type == TYPE_ALPHAS)
+		{
+			for (j = 0; j < (int)pitz_params.size(); j++)
+			{
+				if (pitz_params[j]->type != TYPE_B1)
+					continue;
+				if (pitz_params[i]->ispec[0] != pitz_params[j]->ispec[0])
+					continue;
+				if (pitz_params[i]->ispec[1] != pitz_params[j]->ispec[1])
+					continue;
+				pitz_params[j]->alpha = pitz_params[i]->a[0];
+				break;
+			}
+			for (j = 0; j < (int)pitz_params.size(); j++)
+			{
+				if (pitz_params[j]->type != TYPE_B2)
+					continue;
+				if (pitz_params[i]->ispec[0] != pitz_params[j]->ispec[0])
+					continue;
+				if (pitz_params[i]->ispec[1] != pitz_params[j]->ispec[1])
+					continue;
+				pitz_params[j]->alpha = pitz_params[i]->a[1];
+				break;
+			}
+		}
+	}
+
+	/*
+	 *   Add thetas pointer to etheta pitzer parameters
+	 */
+
+	for (i = 0; i < (int)theta_params.size(); i++)
+	{
+		delete theta_params[i];
+	}
+	theta_params.clear();
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		if (pitz_params[i]->type == TYPE_ETHETA)
+		{
+			z0 = spec[pitz_params[i]->ispec[0]]->z;
+			z1 = spec[pitz_params[i]->ispec[1]]->z;
+			theta_param_ptr = theta_param_search(z0, z1);
+			if (theta_param_ptr == NULL)
+			{
+				size_t count_theta_param = theta_params.size();
+				theta_params.resize(count_theta_param + 1);
+				theta_params[count_theta_param] = new class theta_param;
+				theta_params[count_theta_param]->zj = z0;
+				theta_params[count_theta_param]->zk = z1;
+				theta_param_ptr = theta_params[count_theta_param];
+			}
+			pitz_params[i]->thetas = theta_param_ptr;
+		}
+	}
+	/*
+	 *  Tidy TYPE_MU
+	 */
+
+	/* Coef for Osmotic coefficient for TYPE_MU */
+
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		if (pitz_params[i]->type == TYPE_MU)
+		{
+			i0 = pitz_params[i]->ispec[0];
+			i1 = pitz_params[i]->ispec[1];
+			i2 = pitz_params[i]->ispec[2];
+			//count_pos = count_neg = count_neut = 0;
+			count_neut = 0;
+			for (j = 0; j <= 2; j++)
+			{
+				if (spec[pitz_params[i]->ispec[j]]->z > 0)
+				{
+					//count_pos++;
+				}
+				if (spec[pitz_params[i]->ispec[j]]->z == 0)
+				{
+					count_neut++;
+				}
+				if (spec[pitz_params[i]->ispec[j]]->z < 0)
+				{
+					//count_neg++;
+				}
+			}
+			/* All neutral */
+			if (count_neut == 3)
+			{
+				if (i0 == i1 && i1 == i2)
+				{
+					/* type n, n, n */
+					pitz_params[i]->os_coef = 1;
+					continue;
+				}
+				else if (i0 == i1 || i1 == i2 || i0 == i2)
+				{
+					/* type n, n, n' */
+					pitz_params[i]->os_coef = 3;
+					continue;
+				}
+				else
+				{
+					/* type n, n', n'' */
+					pitz_params[i]->os_coef = 6;
+					continue;
+				}
+			}
+			/* Two neutral, one anion or cation */
+			if (i0 == i1 || i1 == i2 || i0 == i2)
+			{
+				/* type n, n, a|c */
+				pitz_params[i]->os_coef = 3;
+				continue;
+			}
+			else
+			{
+				/* type n, n', a|c */
+				pitz_params[i]->os_coef = 6;
+				continue;
+			}
+		}
+	}
+
+	/* Coef for gammas for TYPE_MU */
+
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		if (pitz_params[i]->type == TYPE_MU)
+		{
+			for (j = 0; j <= 2; j++)
+			{
+				count[j] = 0;
+				for (jj = 0; jj <= 2; jj++)
+				{
+					if (pitz_params[i]->ispec[j] == pitz_params[i]->ispec[jj])
+					{
+						count[j]++;
+					}
+				}
+			}
+			for (j = 0; j <= 2; j++)
+			{
+				/* cation or anion */
+				if (spec[pitz_params[i]->ispec[j]]->z < 0
+					|| spec[pitz_params[i]->ispec[j]]->z > 0)
+				{
+					if (count[0] > 1 || count[1] > 1)
+					{
+						pitz_params[i]->ln_coef[j] = 3;
+					}
+					else
+					{
+						pitz_params[i]->ln_coef[j] = 6;
+					}
+					continue;
+				}
+				/* Neutral */
+				if (count[j] == 3)
+				{
+					pitz_params[i]->ln_coef[j] = 1;
+				}
+				else if (count[j] == 2)
+				{
+					pitz_params[i]->ln_coef[j] = 3;
+				}
+				else if (count[j] == 1)
+				{
+					if (count[0] > 1 || count[1] > 1)
+					{
+						pitz_params[i]->ln_coef[j] = 3;
+					}
+					else
+					{
+						pitz_params[i]->ln_coef[j] = 6;
+					}
+				}
+			}
+		}
+	}
+	/*  Debug TYPE_MU coefficients */
+	/*
+	   for (i = 0; i < (int)pitz_params.size(); i++)
+	   {
+	   if (pitz_params[i]->type == TYPE_MU)
+	   {
+	   fprintf(stderr, "%s\t%s\t%s\n", pitz_params[i]->species[0], pitz_params[i]->species[1], pitz_params[i]->species[2]);
+	   fprintf(stderr, "%f\t%f\t%f\n", pitz_params[i]->ln_coef[0], pitz_params[i]->ln_coef[1], pitz_params[i]->ln_coef[2]);
+	   fprintf(stderr, "%f\n\n", pitz_params[i]->os_coef);
+	   }
+	   }
+	 */
+	/*
+	 *  Tidy TYPE_LAMBDA
+	 */
+
+	/* Coef for Osmotic coefficient for TYPE_LAMBDA */
+
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		if (pitz_params[i]->type == TYPE_LAMBDA)
+		{
+			i0 = pitz_params[i]->ispec[0];
+			i1 = pitz_params[i]->ispec[1];
+			/* All neutral */
+			if (i0 == i1)
+			{
+				/* type n, n */
+				pitz_params[i]->os_coef = 0.5;
+				pitz_params[i]->ln_coef[0] = 1;
+				pitz_params[i]->ln_coef[1] = 1;
+			}
+			else
+			{
+				/* type nn', na, nc */
+				pitz_params[i]->os_coef = 1;
+				pitz_params[i]->ln_coef[0] = 2;
+				pitz_params[i]->ln_coef[1] = 2;
+			}
+		}
+	}
+	/*  Debug TYPE_LAMBDA coefficients */
+	/*
+	   for (i = 0; i < (int)pitz_params.size(); i++)
+	   {
+	   if (pitz_params[i]->type == TYPE_LAMBDA)
+	   {
+	   fprintf(stderr, "%s\t%s\n", pitz_params[i]->species[0], pitz_params[i]->species[1]);
+	   fprintf(stderr, "%f\t%f\n", pitz_params[i]->ln_coef[0], pitz_params[i]->ln_coef[1]);
+	   fprintf(stderr, "%f\n\n", pitz_params[i]->os_coef);
+	   }
+	   }
+	 */
+	/* remake map */
+	{
+		pitz_param_map.clear();
+		for (int j = 0; j < (int)pitz_params.size(); j++)
+		{	
+			std::set< std::string > header;
+			for (int i = 0; i < 3; i++)
+			{
+				if (pitz_params[j]->species[i] != NULL) header.insert(pitz_params[j]->species[i]);
+			}
+			std::ostringstream key_str;
+			key_str << pitz_params[j]->type << " ";
+			std::set< std::string >::iterator it = header.begin();
+			for(; it != header.end(); ++it)
+			{
+				key_str << *it << " ";
+			}
+			std::string key = key_str.str().c_str();
+			pitz_param_map[key] = j;
+		}
+		assert ((int) pitz_param_map.size() == (int)pitz_params.size());
+	}
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+ISPEC(const char *name)
+/* ---------------------------------------------------------------------- */
+/*
+ *      Find species number in spec for character string species name
+ */
+{
+	int i;
+	for (i = 0; i < 3 * (int)s.size(); i++)
+	{
+		if (spec[i] == NULL)
+			continue;
+		if (name == spec[i]->name)
+		{
+			return (i);
+		}
+	}
+	return (-1);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_pitzer(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Reads advection information
+	 *
+	 *      Arguments:
+	 *         none
+	 *
+	 *      Returns:
+	 *         KEYWORD if keyword encountered, input_error may be incremented if
+	 *                    a keyword is encountered in an unexpected position
+	 *         EOF     if eof encountered while reading mass balance concentrations
+	 *         ERROR   if error occurred reading data
+	 *
+	 */
+	/*
+	 *   Read advection parameters: 
+	 *        number of cells;
+	 *        number of shifts;
+	 */
+	int n;
+	class pitz_param *pzp_ptr;
+	pitz_param_type pzp_type;
+
+	int return_value, opt, opt_save;
+	const char* next_char;
+	const char *opt_list[] = {
+		"b0",					/* 0 */
+		"b1",					/* 1 */
+		"b2",					/* 2 */
+		"c0",					/* 3 */
+		"theta",				/* 4 */
+		"lamda",				/* 5 */
+		"zeta",					/* 6 */
+		"psi",					/* 7 */
+		"macinnes",				/* 8 */
+		"macinnis",				/* 9 */
+		"mac",					/* 10 */
+		"redox",				/* 11 */
+		"pe",					/* 12 */
+		"alphas",				/* 13 */
+		"mu",					/* 14 */
+		"eta",					/* 15 */
+		"etheta",				/* 16 */
+		"use_etheta",			/* 17 */
+		"lambda",               /* 18 */
+		"aphi"                  /* 19 */
+	};
+	int count_opt_list = 20;
+	/*
+	 *   Read lines
+	 */
+	opt_save = OPTION_ERROR;
+	return_value = UNKNOWN;
+	n = -1;
+	pzp_type = TYPE_Other;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		if (opt == OPTION_DEFAULT)
+		{
+			opt = opt_save;
+		}
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_DEFAULT:
+			pzp_ptr = pitz_param_read(line, n);
+			if (pzp_ptr != NULL)
+			{
+				pzp_ptr->type = pzp_type;
+				if (pzp_type == TYPE_APHI)
+				{
+					delete aphi; 
+					aphi = pzp_ptr;
+				}
+				else
+				{
+					pitz_param_store(pzp_ptr);
+				}
+			}
+			break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in PITZER keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		case 0:				/* b0 */
+			pzp_type = TYPE_B0;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 1:				/* b1 */
+			pzp_type = TYPE_B1;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 2:				/* b2 */
+			pzp_type = TYPE_B2;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 3:				/* c0 */
+			pzp_type = TYPE_C0;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 4:				/* theta */
+			pzp_type = TYPE_THETA;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 5:				/* lamda */
+		case 18:            /* lambda */
+			pzp_type = TYPE_LAMBDA;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 6:				/* zeta */
+			pzp_type = TYPE_ZETA;
+			n = 3;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 7:				/* psi */
+			pzp_type = TYPE_PSI;
+			n = 3;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 13:				/* alphas */
+			pzp_type = TYPE_ALPHAS;
+			n = 2;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 8:				/* macinnes */
+		case 9:				/* macinnis */
+		case 10:				/* mac */
+			opt_save = OPTION_ERROR;
+			ICON = get_true_false(next_char, TRUE);
+			break;
+		case 11:				/* redox */
+		case 12:				/* pe */
+			opt_save = OPTION_ERROR;
+			pitzer_pe = get_true_false(next_char, TRUE);
+			break;
+		case 14:				/* mu */
+			pzp_type = TYPE_MU;
+			n = 3;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 15:				/* eta */
+			pzp_type = TYPE_ETA;
+			n = 3;
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 16:				/* etheta */
+		case 17:				/* use_etheta */
+			opt_save = OPTION_ERROR;
+			use_etheta = get_true_false(next_char, TRUE);
+			break;
+		case 19:				/* aphi */
+			pzp_type = TYPE_APHI;
+			n = 0;
+			opt_save = OPTION_DEFAULT;
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	pitzer_model = TRUE;
+	return (return_value);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+PTEMP(LDBLE TK)
+/* ---------------------------------------------------------------------- */
+{
+/*
+C
+C     SUBROUTINE TO CALCULATE TEMPERATURE DEPENDENCE OF PITZER PARAMETER
+C
+*/
+	LDBLE TR = 298.15;
+
+	if (fabs(TK - OTEMP) < 0.001 && fabs(patm_x - OPRESS) < 0.1)
+		return OK;
+	DW0 = rho_0 = calc_rho_0(TK - 273.15, patm_x);
+	VP = patm_x;
+#if !defined(PITZER_LISTS)
+	int i;
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		calc_pitz_param(pitz_params[i], TK, TR);
+	}
+#else
+	for (size_t j = 0; j < param_list.size(); j++)
+	{
+		int i = param_list[j];
+		calc_pitz_param(pitz_params[i], TK, TR);
+	}
+	if (aphi)
+	{
+		calc_pitz_param(aphi, TK, TR);
+	}
+	if (mcb0) 
+	{
+		calc_pitz_param(mcb0, TK, TR);
+	}
+	if (mcb1)
+	{
+		calc_pitz_param(mcb1, TK, TR);
+	}
+	if (mcc0)
+	{
+		calc_pitz_param(mcc0, TK, TR);
+	}
+#endif
+	calc_dielectrics(TK - 273.15, patm_x);
+	OTEMP = TK;
+	OPRESS = patm_x;
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calc_pitz_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE param;
+	/*
+	 */
+	if (fabs(TK - TR) < 0.001)
+	{
+		param = pz_ptr->a[0];
+	}
+	else
+	{
+		param = (pz_ptr->a[0] +
+				 pz_ptr->a[1] * (1.e0 / TK - 1.e0 / TR) +
+				 pz_ptr->a[2] * log(TK / TR) +
+				 pz_ptr->a[3] * (TK - TR) + 
+				 pz_ptr->a[4] * (TK * TK - TR * TR)) +
+				 pz_ptr->a[5] * (1.e0 / (TK * TK) - 1.e0 / (TR * TR));
+	}
+	pz_ptr->p = param;
+	switch (pz_ptr->type)
+	{
+	case TYPE_B0:
+		pz_ptr->U.b0 = param;
+		break;
+	case TYPE_B1:
+		pz_ptr->U.b1 = param;
+		break;
+	case TYPE_B2:
+		pz_ptr->U.b2 = param;
+		break;
+	case TYPE_C0:
+		pz_ptr->U.c0 = param;
+		break;
+	case TYPE_THETA:
+		pz_ptr->U.theta = param;
+		break;
+	case TYPE_LAMBDA:
+		pz_ptr->U.lambda = param;
+		break;
+	case TYPE_ZETA:
+		pz_ptr->U.zeta = param;
+		break;
+	case TYPE_ETHETA:
+		break;
+	case TYPE_PSI:
+		pz_ptr->U.psi = param;
+		break;
+	case TYPE_ALPHAS:
+		break;
+	case TYPE_MU:
+		pz_ptr->U.mu = param;
+		break;
+	case TYPE_ETA:
+		pz_ptr->U.eta = param;
+		break;
+	case TYPE_APHI:
+		pz_ptr->U.aphi = param;
+		break;
+	case TYPE_Other:
+	default:
+		error_msg("Should not be TYPE_Other in function calc_pitz_param",
+				  STOP);
+		break;
+	}
+	return OK;
+}
+#if !defined(PITZER_LISTS)
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer(void)
+/* ---------------------------------------------------------------------- */
+{
+	int i, i0, i1, i2;
+	LDBLE param, l_alpha, z0, z1;
+	LDBLE etheta, ethetap;
+	/*
+	   LDBLE CONV, XI, XX, OSUM, BIGZ, DI, F, XXX, GAMCLM, 
+	   CSUM, PHIMAC, OSMOT, BMXP, ETHEAP, CMX, BMX, PHI,
+	   BMXPHI, PHIPHI, AW, A, B;
+	 */
+	LDBLE CONV, XX, OSUM, BIGZ, DI, F, F1, F2, F_var, XXX, GAMCLM, CSUM, PHIMAC, OSMOT,
+		B, B1, B2;
+	LDBLE I, TK;
+	/*
+	   C
+	   C     INITIALIZE
+	   C
+	 */
+	CONV = 1.0 / LOG_10;
+	XX = 0.0;
+	OSUM = 0.0;
+	/*n
+	   I = *I_X;
+	   TK = *TK_X;
+	 */
+	I = mu_x;
+	TK = tk_x;
+	/*      DH_AB(TK, &A, &B); */
+	/*
+	   C
+	   C     TRANSFER DATA FROM TO M
+	   C
+	 */
+	for (i = 0; i < 3 * (int)s.size(); i++)
+	{
+		IPRSNT[i] = FALSE;
+		M[i] = 0.0;
+		if (spec[i] != NULL && spec[i]->in == TRUE)
+		{
+			if (spec[i]->type == EX ||
+				spec[i]->type == SURF || spec[i]->type == SURF_PSI)
+				continue;
+			M[i] = under(spec[i]->lm);
+			if (M[i] > MIN_TOTAL)
+				IPRSNT[i] = TRUE;
+		}
+	}
+	if (ICON == TRUE)
+	{
+		IPRSNT[IC] = TRUE;
+	}
+	/*
+	   ICON = 0;
+	   M[1] = 1.40070736;
+	   M[4] = 2.52131086E-05;
+	   M[140] = 4.59985435E-09;
+	 */
+
+	/*
+	   C
+	   C     COMPUTE PITZER COEFFICIENTS' TEMPERATURE DEPENDENCE
+	   C
+	 */
+	PTEMP(TK);
+	for (i = 0; i < 2 * (int)s.size() + count_anions; i++)
+	{
+		LGAMMA[i] = 0.0;
+		if (IPRSNT[i] == TRUE)
+		{
+			XX = XX + M[i] * fabs(spec[i]->z);
+			OSUM = OSUM + M[i];
+		}
+	}
+	/*
+	   C
+	   C     EQUATION (8)
+	   C
+	 */
+	BIGZ = XX;
+	DI = sqrt(I);
+	/*
+	   C
+	   C     CALCULATE F & GAMCLM
+	   C
+	 */
+	B = 1.2;
+	F = F1 = F2 = -A0 * (DI / (1.0 + B * DI) + 2.0 * log(1.0 + B * DI) / B);
+	if (patm_x > 1.0)
+	{
+		LDBLE pap;
+		pap = (7e-5 + 1.93e-9 * pow(TK - 250.0, 2.0)) * patm_x;
+		B1 = B - (pap > 0.2 ? 0.2 : pap);
+		pap = (9.65e-10 * pow(TK - 263.0, 2.773)) * pow(patm_x, 0.623);
+		//pap = (-5.22e-4 + 7.19e-8 * pow(TK - 263.0, 2.0)) * pow(patm_x, 0.623);
+		B2 = B - (pap > 0.2 ? 0.2 : pap);
+		if (B1 != 0)
+			F1 = -A0 * (DI / (1.0 + B1 * DI) + 2.0 * log(1.0 + B1 * DI) / B1);
+		if (B2 != 0)
+			F2 = -A0 * (DI / (1.0 + B2 * DI) + 2.0 * log(1.0 + B2 * DI) / B2);
+	}
+	XXX = 2.0 * DI;
+	XXX =
+		(1.0 - (1.0 + XXX - XXX * XXX * 0.5) * exp(-XXX)) / (XXX * XXX);
+	/*GAMCLM=F+I*2.0e0*(BCX(1,IK,IC)+BCX(2,IK,IC)*XXX)+1.5e0*BCX(4,IK,IC)*I*I; */
+	/*GAMCLM=F+I*2.0e0*(mcb0->U.b0 + mcb1->U.b1*XXX) + 1.5e0*mcc0->U.c0*I*I; */
+	/*GAMCLM = F + I * 2.0e0 * (mcb0->p + mcb1->p * XXX) + 1.5e0 * mcc0->p * I * I; */
+	GAMCLM = F1;
+	if (mcb0 != NULL)
+		GAMCLM += I * 2.0 * mcb0->p;
+	if (mcb1 != NULL)
+		GAMCLM += I * 2.0 * mcb1->p * XXX;
+	if (mcc0 != NULL)
+		GAMCLM += 1.5 * mcc0->p * I * I;
+	CSUM = 0.0;
+	OSMOT = -(A0) * pow(I, (LDBLE) 1.5) / (1.0 + B * DI);
+	/*
+	 *  Calculate ethetas
+	 */
+	for (i = 0; i < (int)theta_params.size(); i++)
+	{
+		z0 = theta_params[i]->zj;
+		z1 = theta_params[i]->zk;
+		ETHETAS(z0, z1, I, &etheta, &ethetap);
+		theta_params[i]->etheta = etheta;
+		theta_params[i]->ethetap = ethetap;
+	}
+	/*
+	 *  Sums for F, LGAMMA, and OSMOT
+	 */
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		i0 = pitz_params[i]->ispec[0];
+		i1 = pitz_params[i]->ispec[1];
+		if (IPRSNT[i0] == FALSE || IPRSNT[i1] == FALSE)
+			continue;
+		z0 = spec[i0]->z;
+		z1 = spec[i1]->z;
+		param = pitz_params[i]->p;
+		l_alpha = pitz_params[i]->alpha;
+		F_var = 0;
+		switch (pitz_params[i]->type)
+		{
+		case TYPE_B0:
+			LGAMMA[i0] += M[i1] * 2.0 * param;
+			LGAMMA[i1] += M[i0] * 2.0 * param;
+			OSMOT += M[i0] * M[i1] * param;
+			break;
+		case TYPE_B1:
+			if (param != 0.0)
+			{
+				F_var = M[i0] * M[i1] * param * GP(l_alpha * DI) / I;
+				LGAMMA[i0] += M[i1] * 2.0 * param * G(l_alpha * DI);
+				LGAMMA[i1] += M[i0] * 2.0 * param * G(l_alpha * DI);
+				OSMOT += M[i0] * M[i1] * param * exp(-l_alpha * DI);
+			}
+			break;
+		case TYPE_B2:
+			if (param != 0.0)
+			{
+				F_var = M[i0] * M[i1] * param * GP(l_alpha * DI) / I;
+				LGAMMA[i0] += M[i1] * 2.0 * param * G(l_alpha * DI);
+				LGAMMA[i1] += M[i0] * 2.0 * param * G(l_alpha * DI);
+				OSMOT += M[i0] * M[i1] * param * exp(-l_alpha * DI);
+			}
+			break;
+		case TYPE_C0:
+			CSUM +=
+				M[i0] * M[i1] * pitz_params[i]->p / (2.0 *
+													 sqrt(fabs(z0 * z1)));
+			LGAMMA[i0] += M[i1] * BIGZ * param / (2.0 * sqrt(fabs(z0 * z1)));
+			LGAMMA[i1] += M[i0] * BIGZ * param / (2.0 * sqrt(fabs(z0 * z1)));
+			OSMOT +=
+				M[i0] * M[i1] * BIGZ * param / (2.0 * sqrt(fabs(z0 * z1)));
+			break;
+		case TYPE_THETA:
+			LGAMMA[i0] += 2.0 * M[i1] * (param /*+ ETHETA(z0, z1, I) */ );
+			LGAMMA[i1] += 2.0 * M[i0] * (param /*+ ETHETA(z0, z1, I) */ );
+			OSMOT += M[i0] * M[i1] * param;
+			break;
+		case TYPE_ETHETA:
+			/*
+			   ETHETAS(z0, z1, I, &etheta, &ethetap);
+			 */
+			if (use_etheta == TRUE)
+			{
+				etheta = pitz_params[i]->thetas->etheta;
+				ethetap = pitz_params[i]->thetas->ethetap;
+				F_var = M[i0] * M[i1] * ethetap;
+				LGAMMA[i0] += 2.0 * M[i1] * etheta;
+				LGAMMA[i1] += 2.0 * M[i0] * etheta;
+				OSMOT += M[i0] * M[i1] * (etheta + I * ethetap);
+				/*
+				   F += M[i0]*M[i1]*ETHETAP(z0, z1, I);
+				   LGAMMA[i0] += 2.0*M[i1]*(ETHETA(z0, z1, I) ); 
+				   LGAMMA[i1] += 2.0*M[i0]*(ETHETA(z0, z1, I) ); 
+				   OSMOT += M[i0]*M[i1]*(ETHETA(z0, z1, I) + I*ETHETAP(z0, z1, I) ); 
+				 */
+			}
+			break;
+		case TYPE_PSI:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+			LGAMMA[i0] += M[i1] * M[i2] * param;
+			LGAMMA[i1] += M[i0] * M[i2] * param;
+			LGAMMA[i2] += M[i0] * M[i1] * param;
+			OSMOT += M[i0] * M[i1] * M[i2] * param;
+			break;
+		case TYPE_LAMBDA:
+			LGAMMA[i0] += M[i1] * param * pitz_params[i]->ln_coef[0];
+			LGAMMA[i1] += M[i0] * param * pitz_params[i]->ln_coef[1];
+			OSMOT += M[i0] * M[i1] * param * pitz_params[i]->os_coef;
+			break;
+		case TYPE_ZETA:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+			LGAMMA[i0] += M[i1] * M[i2] * param;
+			LGAMMA[i1] += M[i0] * M[i2] * param;
+			LGAMMA[i2] += M[i0] * M[i1] * param;
+			OSMOT += M[i0] * M[i1] * M[i2] * param;
+			break;
+		case TYPE_MU:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+
+			LGAMMA[i0] += M[i1] * M[i2] * param * pitz_params[i]->ln_coef[0];
+			LGAMMA[i1] += M[i0] * M[i2] * param * pitz_params[i]->ln_coef[1];
+			LGAMMA[i2] += M[i0] * M[i1] * param * pitz_params[i]->ln_coef[2];
+			OSMOT += M[i0] * M[i1] * M[i2] * param * pitz_params[i]->os_coef;
+			break;
+		case TYPE_ETA:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+			LGAMMA[i0] += M[i1] * M[i2] * param;
+			LGAMMA[i1] += M[i0] * M[i2] * param;
+			LGAMMA[i2] += M[i0] * M[i1] * param;
+			OSMOT += M[i0] * M[i1] * M[i2] * param;
+			break;
+		case TYPE_ALPHAS:
+			break;
+		case TYPE_Other:
+		default:
+			error_msg("TYPE_Other in pitz_param list.", STOP);
+			break;
+		}
+	F += F_var;
+	F1 += F_var;
+	F2 += F_var;
+	}
+
+	/*
+	 *  Add F and CSUM terms to LGAMMA
+	 */
+
+	for (i = 0; i < count_cations; i++)
+	{
+		if (!IPRSNT[i])
+			continue;
+		z0 = fabs(spec[i]->z);
+		F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
+		LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
+	}
+	for (i = 2 * (int)s.size(); i < 2 * (int)s.size() + count_anions; i++)
+	{
+		if (!IPRSNT[i])
+			continue;
+		z0 = fabs(spec[i]->z);
+		F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
+		LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
+	}
+	/*
+	   C
+	   C     CONVERT TO MACINNES CONVENTION
+	   C
+	 */
+	if (ICON == TRUE)
+	{
+		PHIMAC = LGAMMA[IC] - GAMCLM;
+		/*
+		   C
+		   C     CORRECTED ERROR IN PHIMAC, NOVEMBER, 1989
+		   C
+		 */
+		for (i = 0; i < 2 * (int)s.size() + count_anions; i++)
+		{
+			if (IPRSNT[i] == TRUE)
+			{
+				LGAMMA[i] = LGAMMA[i] + spec[i]->z * PHIMAC;
+			}
+		}
+	}
+
+	COSMOT = 1.0 + 2.0 * OSMOT / OSUM;
+	/*
+	   C
+	   C     CALCULATE THE ACTIVITY OF WATER
+	   C
+	 */
+	AW = exp(-OSUM * COSMOT / 55.50837);
+	/*
+	if (AW > 1.0)
+		AW = 1.0;
+	*/
+	/*s_h2o->la=log10(AW); */
+	mu_x = I;
+	for (i = 0; i < 2 * (int)s.size() + count_anions; i++)
+	{
+		if (IPRSNT[i] == FALSE)
+			continue;
+		/*spec[i]->lg=LGAMMA[i]*CONV; */
+		spec[i]->lg_pitzer = LGAMMA[i] * CONV;
+		/*
+		   output_msg(sformatf( "%d %s:\t%e\t%e\t%e\t%e \n", i, spec[i]->name, M[i], spec[i]->la, spec[i]->lg_pitzer, spec[i]->lg));
+		 */
+	}
+	/*
+	   output_msg(sformatf( "OSUM: %e\n", OSUM));
+	   output_msg(sformatf( "OSMOT: %e\n", OSMOT));
+	   output_msg(sformatf( "COSMOT: %e\n", COSMOT));
+	   output_msg(sformatf( "F: %e\n", F));
+	   output_msg(sformatf( "AW: %e\n", AW));
+	 */
+	/*
+	 *I_X = I;
+	 *COSMOT_X = COSMOT;
+	 */
+	return (OK);
+}
+#else
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer(void)
+/* ---------------------------------------------------------------------- */
+{
+	int i, i0, i1, i2;
+	LDBLE param, l_alpha, z0, z1;
+	LDBLE etheta, ethetap;
+	/*
+	   LDBLE CONV, XI, XX, OSUM, BIGZ, DI, F, XXX, GAMCLM, 
+	   CSUM, PHIMAC, OSMOT, BMXP, ETHEAP, CMX, BMX, PHI,
+	   BMXPHI, PHIPHI, AW, A, B;
+	 */
+	LDBLE CONV, XX, OSUM, BIGZ, DI, F, F1, F2, F_var, XXX, GAMCLM, CSUM, PHIMAC, OSMOT,
+		B, B1, B2;
+	LDBLE I, TK;
+	/*
+	   C
+	   C     INITIALIZE
+	   C
+	 */
+	CONV = 1.0 / LOG_10;
+	XX = 0.0;
+	OSUM = 0.0;
+	I = mu_x;
+	TK = tk_x;
+	/*      DH_AB(TK, &A, &B); */
+	/*
+	   C
+	   C     TRANSFER DATA FROM TO M
+	   C
+	 */
+ 	for (size_t j = 0; j < s_list.size(); j++)
+ 	{
+ 		i = s_list[j];
+		IPRSNT[i] = FALSE;
+		M[i] = 0.0;
+		if (spec[i] != NULL && spec[i]->in == TRUE)
+		{
+			if (spec[i]->type == EX ||
+				spec[i]->type == SURF || spec[i]->type == SURF_PSI)
+				continue;
+			M[i] = under(spec[i]->lm);
+			if (M[i] > MIN_TOTAL)
+				IPRSNT[i] = TRUE;
+		}
+	}	
+	if (ICON == TRUE)
+	{
+		IPRSNT[IC] = TRUE;
+	}
+	/*
+	   C
+	   C     COMPUTE PITZER COEFFICIENTS' TEMPERATURE DEPENDENCE
+	   C
+	 */
+	PTEMP(TK);
+	for (size_t j = 0; j < s_list.size(); j++)
+	{
+		int i = s_list[j];
+		LGAMMA[i] = 0.0;
+		XX = XX + M[i] * fabs(spec[i]->z);
+		OSUM = OSUM + M[i];
+	}
+	/*
+	   C
+	   C     EQUATION (8)
+	   C
+	 */
+	BIGZ = XX;
+	DI = sqrt(I);
+	/*
+	   C
+	   C     CALCULATE F & GAMCLM
+	   C
+	 */
+	B = 1.2;
+	F = F1 = F2 = -A0 * (DI / (1.0 + B * DI) + 2.0 * log(1.0 + B * DI) / B);
+	if (patm_x > 1.0)
+	{
+		LDBLE pap = 0.0;
+		pap = (7e-5 + 1.93e-9 * pow(TK - 250.0, 2.0)) * patm_x;
+		B1 = B - (pap > 0.2 ? 0.2 : pap);
+		if (TK > 263.0)
+		{
+			pap = (9.65e-10 * pow(TK - 263.0, 2.773)) * pow(patm_x, 0.623);
+			//pap = (-5.22e-4 + 7.19e-8 * pow(TK - 263.0, 2.0)) * pow(patm_x, 0.623);
+		}
+		B2 = B - (pap > 0.2 ? 0.2 : pap);
+		if (B1 != 0)
+			F1 = -A0 * (DI / (1.0 + B1 * DI) + 2.0 * log(1.0 + B1 * DI) / B1);
+		if (B2 != 0)
+			F2 = -A0 * (DI / (1.0 + B2 * DI) + 2.0 * log(1.0 + B2 * DI) / B2);
+	}
+	XXX = 2.0 * DI;
+	XXX = (1.0 - (1.0 + XXX - XXX * XXX * 0.5) * exp(-XXX)) / (XXX * XXX);
+	GAMCLM = F1;
+	if (mcb0 != NULL)
+		GAMCLM += I * 2.0 * mcb0->p;
+	if (mcb1 != NULL)
+		GAMCLM += I * 2.0 * mcb1->p * XXX;
+	if (mcc0 != NULL)
+		GAMCLM += 1.5 * mcc0->p * I * I;
+	CSUM = 0.0;
+	OSMOT = -(A0) * pow(I, (LDBLE) 1.5) / (1.0 + B * DI);
+	/*
+	 *  Calculate ethetas
+	 */
+	if (use_etheta == TRUE)
+	{
+		for (i = 0; i < (int)theta_params.size(); i++)
+		{
+			z0 = theta_params[i]->zj;
+			z1 = theta_params[i]->zk;
+			ETHETAS(z0, z1, I, &etheta, &ethetap);
+			theta_params[i]->etheta = etheta;
+			theta_params[i]->ethetap = ethetap;
+		}
+	}
+	/*
+	 *  Sums for F, LGAMMA, and OSMOT
+	 */
+ 	for (size_t j = 0; j < param_list.size(); j++)
+ 	{
+ 		int i = param_list[j];
+		i0 = pitz_params[i]->ispec[0];
+		i1 = pitz_params[i]->ispec[1];
+		z0 = spec[i0]->z;
+		z1 = spec[i1]->z;
+		param = pitz_params[i]->p;
+		l_alpha = pitz_params[i]->alpha;
+		F_var = 0;
+		switch (pitz_params[i]->type)
+		{
+		case TYPE_B0:
+			LGAMMA[i0] += M[i1] * 2.0 * param;
+			LGAMMA[i1] += M[i0] * 2.0 * param;
+			OSMOT += M[i0] * M[i1] * param;
+			break;
+		case TYPE_B1:
+			if (param != 0.0)
+			{
+				F_var = M[i0] * M[i1] * param * GP(l_alpha * DI) / I;
+				LGAMMA[i0] += M[i1] * 2.0 * param * G(l_alpha * DI);
+				LGAMMA[i1] += M[i0] * 2.0 * param * G(l_alpha * DI);
+				OSMOT += M[i0] * M[i1] * param * exp(-l_alpha * DI);
+			}
+			break;
+		case TYPE_B2:
+			if (param != 0.0)
+			{
+				F_var = M[i0] * M[i1] * param * GP(l_alpha * DI) / I;
+				LGAMMA[i0] += M[i1] * 2.0 * param * G(l_alpha * DI);
+				LGAMMA[i1] += M[i0] * 2.0 * param * G(l_alpha * DI);
+				OSMOT += M[i0] * M[i1] * param * exp(-l_alpha * DI);
+			}
+			break;
+		case TYPE_C0:
+			CSUM +=
+				M[i0] * M[i1] * pitz_params[i]->p / (2.0 *
+													 sqrt(fabs(z0 * z1)));
+			LGAMMA[i0] += M[i1] * BIGZ * param / (2.0 * sqrt(fabs(z0 * z1)));
+			LGAMMA[i1] += M[i0] * BIGZ * param / (2.0 * sqrt(fabs(z0 * z1)));
+			OSMOT +=
+				M[i0] * M[i1] * BIGZ * param / (2.0 * sqrt(fabs(z0 * z1)));
+			break;
+		case TYPE_THETA:
+			LGAMMA[i0] += 2.0 * M[i1] * (param /*+ ETHETA(z0, z1, I) */ );
+			LGAMMA[i1] += 2.0 * M[i0] * (param /*+ ETHETA(z0, z1, I) */ );
+			OSMOT += M[i0] * M[i1] * param;
+			break;
+		case TYPE_ETHETA:
+			/*
+			   ETHETAS(z0, z1, I, &etheta, &ethetap);
+			 */
+			if (use_etheta == TRUE)
+			{
+				etheta = pitz_params[i]->thetas->etheta;
+				ethetap = pitz_params[i]->thetas->ethetap;
+				F_var = M[i0] * M[i1] * ethetap;
+				LGAMMA[i0] += 2.0 * M[i1] * etheta;
+				LGAMMA[i1] += 2.0 * M[i0] * etheta;
+				OSMOT += M[i0] * M[i1] * (etheta + I * ethetap);
+			}
+			break;
+		case TYPE_PSI:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+			LGAMMA[i0] += M[i1] * M[i2] * param;
+			LGAMMA[i1] += M[i0] * M[i2] * param;
+			LGAMMA[i2] += M[i0] * M[i1] * param;
+			OSMOT += M[i0] * M[i1] * M[i2] * param;
+			break;
+		case TYPE_LAMBDA:
+			LGAMMA[i0] += M[i1] * param * pitz_params[i]->ln_coef[0];
+			LGAMMA[i1] += M[i0] * param * pitz_params[i]->ln_coef[1];
+			OSMOT += M[i0] * M[i1] * param * pitz_params[i]->os_coef;
+			break;
+		case TYPE_ZETA:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+			LGAMMA[i0] += M[i1] * M[i2] * param;
+			LGAMMA[i1] += M[i0] * M[i2] * param;
+			LGAMMA[i2] += M[i0] * M[i1] * param;
+			OSMOT += M[i0] * M[i1] * M[i2] * param;
+			break;
+		case TYPE_MU:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+
+			LGAMMA[i0] += M[i1] * M[i2] * param * pitz_params[i]->ln_coef[0];
+			LGAMMA[i1] += M[i0] * M[i2] * param * pitz_params[i]->ln_coef[1];
+			LGAMMA[i2] += M[i0] * M[i1] * param * pitz_params[i]->ln_coef[2];
+			OSMOT += M[i0] * M[i1] * M[i2] * param * pitz_params[i]->os_coef;
+			break;
+		case TYPE_ETA:
+			i2 = pitz_params[i]->ispec[2];
+			if (IPRSNT[i2] == FALSE)
+				continue;
+			LGAMMA[i0] += M[i1] * M[i2] * param;
+			LGAMMA[i1] += M[i0] * M[i2] * param;
+			LGAMMA[i2] += M[i0] * M[i1] * param;
+			OSMOT += M[i0] * M[i1] * M[i2] * param;
+			break;
+		case TYPE_ALPHAS:
+			break;
+		case TYPE_Other:
+		default:
+			error_msg("TYPE_Other in pitz_param list.", STOP);
+			break;
+		}
+		F += F_var;
+		F1 += F_var;
+		F2 += F_var;
+	}
+
+	/*
+	 *  Add F and CSUM terms to LGAMMA
+	 */
+	for (size_t j = 0; j < ion_list.size(); j++)
+	{
+		int i = ion_list[j];
+		z0 = fabs(spec[i]->z);
+		F_var = (z0 == 1 ? F1 : (z0 == 2.0 ? F2 : F));
+		LGAMMA[i] += z0 * z0 * F_var + z0 * CSUM;
+	}
+	/*
+	   C
+	   C     CONVERT TO MACINNES CONVENTION
+	   C
+	 */
+	if (ICON == TRUE)
+	{
+		PHIMAC = LGAMMA[IC] - GAMCLM;
+		/*
+		   C
+		   C     CORRECTED ERROR IN PHIMAC, NOVEMBER, 1989
+		   C
+		 */
+		for (size_t j = 0; j < s_list.size(); j++)
+		{
+			int i = s_list[j];
+			LGAMMA[i] = LGAMMA[i] + spec[i]->z * PHIMAC;
+		}
+	}
+
+	COSMOT = 1.0 + 2.0 * OSMOT / OSUM;
+	/*
+	   C
+	   C     CALCULATE THE ACTIVITY OF WATER
+	   C
+	 */
+	AW = exp(-OSUM * COSMOT / 55.50837);
+	/*
+	if (AW > 1.0)
+		AW = 1.0;
+	*/
+	/*s_h2o->la=log10(AW); */
+	mu_x = I;
+	for (size_t j = 0; j < s_list.size(); j++)
+	{
+		int i = s_list[j];
+		spec[i]->lg_pitzer = LGAMMA[i] * CONV;
+	}
+	/*
+	 *I_X = I;
+	 *COSMOT_X = COSMOT;
+	 */
+	return (OK);
+}
+#endif
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+G(LDBLE L_Y)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE d=0.0;
+	if (L_Y != 0.0)
+	{
+		d = 2.0e0 * (1.0e0 - (1.0e0 + L_Y) * exp(-L_Y)) / (L_Y * L_Y);
+	}
+
+	return (d);
+}
+
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+GP(LDBLE L_Y)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE d=0.0;
+	if (L_Y != 0.0)
+	{
+		d = -2.0e0 * (1.0e0 - (1.0e0 + L_Y + L_Y * L_Y / 2.0e0) * exp(-L_Y)) /
+			(L_Y * L_Y);
+	}
+	return d;
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+ETHETAS(LDBLE ZJ, LDBLE ZK, LDBLE I, LDBLE * etheta, LDBLE * ethetap)
+/* ---------------------------------------------------------------------- */
+{
+	/* Revised ETHETAS code thanks to Wouter Falkena and the MoReS team, June, 2015 */
+   *etheta = 0.0;
+   *ethetap = 0.0;
+
+   if (ZJ == ZK)
+      return (OK);
+
+   const LDBLE XCON = 6.0e0 * A0 * sqrt(I);
+   const LDBLE ZZ = ZJ * ZK;
+/*
+C
+C     NEXT 3 ARE EQUATION (A1)
+C
+*/
+   const LDBLE XJK = XCON * ZZ;
+   const LDBLE XJJ = XCON * ZJ * ZJ;
+   const LDBLE XKK = XCON * ZK * ZK;
+
+/*
+C
+C     EQUATION (A3)
+C
+*/
+   LDBLE JAY_XJK;
+   LDBLE JPRIME_XJK;
+   ETHETA_PARAMS( XJK, JAY_XJK, JPRIME_XJK );
+
+   LDBLE JAY_XJJ;
+   LDBLE JPRIME_XJJ;
+   ETHETA_PARAMS( XJJ, JAY_XJJ, JPRIME_XJJ );
+
+   LDBLE JAY_XKK;
+   LDBLE JPRIME_XKK;
+   ETHETA_PARAMS( XKK, JAY_XKK, JPRIME_XKK );
+
+   *etheta =
+      ZZ * (JAY_XJK - JAY_XJJ / 2.0e0 - JAY_XKK / 2.0e0) / (4.0e0 * I);
+   *ethetap =
+      ZZ * (JPRIME_XJK - JPRIME_XJJ / 2.0e0 -
+            JPRIME_XKK / 2.0e0) / (8.0e0 * I * I) - *etheta / I;
+
+   return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+void Phreeqc::
+ETHETA_PARAMS(LDBLE X, LDBLE& JAY, LDBLE& JPRIME )
+/* ---------------------------------------------------------------------- */
+/*
+C
+C     NUMERICAL APPROXIMATION TO THE INTEGRALS IN THE EXPRESSIONS FOR J0
+C     AND J1.  CHEBYSHEV APPROXIMATION IS USED.  THE CONSTANTS 'AK' ARE
+C     DEFINED IN BLOCK COMMON.
+C
+*/
+/*
+C
+C     AK IS USED TO CALCULATE HIGHER ORDER ELECTROSTATIC TERMS IN
+C     SUBROUTINE PITZER
+C
+*/
+{
+   static const LDBLE AKX[42] = {
+      1.925154014814667e0, -.060076477753119e0, -.029779077456514e0,
+      -.007299499690937e0, 0.000388260636404e0, 0.000636874599598e0,
+      0.000036583601823e0, -.000045036975204e0, -.000004537895710e0,
+      0.000002937706971e0, 0.000000396566462e0, -.000000202099617e0,
+      -.000000025267769e0, 0.000000013522610e0, 0.000000001229405e0,
+      -.000000000821969e0, -.000000000050847e0, 0.000000000046333e0,
+      0.000000000001943e0, -.000000000002563e0, -.000000000010991e0,
+      0.628023320520852e0, 0.462762985338493e0, 0.150044637187895e0,
+      -.028796057604906e0, -.036552745910311e0, -.001668087945272e0,
+      0.006519840398744e0, 0.001130378079086e0, -.000887171310131e0,
+      -.000242107641309e0, 0.000087294451594e0, 0.000034682122751e0,
+      -.000004583768938e0, -.000003548684306e0, -.000000250453880e0,
+      0.000000216991779e0, 0.000000080779570e0, 0.000000004558555e0,
+      -.000000006944757e0, -.000000002849257e0, 0.000000000237816e0
+   };
+/*
+      LDBLE PRECISION AK, BK, DK
+      COMMON / MX8 / AK(0:20,2),BK(0:22),DK(0:22)
+*/
+   const LDBLE *AK;
+   LDBLE L_Z = 0.0;
+   LDBLE L_DZ = 0.0;
+
+   if ( X <= 1.0e0 )
+   {
+      const LDBLE powX0_2 = pow( X, 0.2 );
+      L_Z  = 4.0e0 * powX0_2 - 2.0e0;
+      L_DZ = 0.8e0 * powX0_2 / 2.0e0;
+      AK = &AKX[0];
+   }
+   else
+   {
+      const LDBLE powXmin0_1 = pow( X, -0.1 );
+      L_Z  = ( 40.0e0 * powXmin0_1 - 22.0e0 ) / 9.0e0;
+      L_DZ = -4.0e0 * powXmin0_1 / 18.0e0;
+      AK = &AKX[21];
+   }
+
+   BK[20] = AK[20];
+   BK[19] = L_Z * AK[20] + AK[19];
+   DK[19] = AK[20];
+   for ( int i = 18; i >= 0; i-- )
+   {
+      BK[i] = L_Z * BK[i + 1] - BK[i + 2] + AK[i];
+      DK[i] = BK[i + 1] + L_Z * DK[i + 1] - DK[i + 2];
+   }
+
+   JAY = X / 4.0e0 - 1.0e0 + 0.5e0 * (BK[0] - BK[2]);
+   JPRIME = X * .25e0 + L_DZ * (DK[0] - DK[2]);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer_clean_up(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Free all allocated memory, except strings
+ */
+	int i;
+	for (i = 0; i < (int)pitz_params.size(); i++)
+	{
+		delete pitz_params[i];
+	}
+	pitz_param_map.clear();
+	pitz_params.clear();
+	for (i = 0; i < (int)theta_params.size(); i++)
+	{
+		delete theta_params[i];
+	}
+	theta_params.clear();
+	LGAMMA.clear();
+	IPRSNT.clear();
+	spec.clear();
+	if (aphi != NULL)
+	{
+		delete aphi;
+		aphi = NULL;
+	}
+	M.clear();
+
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+set_pz(int initial)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Sets initial guesses for unknowns if initial == TRUE
+ *   Revises guesses whether initial is true or not
+ */
+	int i;
+	cxxSolution *solution_ptr;
+/*
+ *   Set initial log concentrations to zero
+ */
+	iterations = -1;
+	solution_ptr = use.Get_solution_ptr();
+	for (i = 0; i < (int)this->s_x.size(); i++)
+	{
+		s_x[i]->lm = LOG_ZERO_MOLALITY;
+		s_x[i]->lg_pitzer = 0.0;
+	}
+	if (initial == TRUE || set_and_run_attempt > 0)
+	{
+		for (i = 0; i < (int)this->s_x.size(); i++)
+		{
+			s_x[i]->lg = 0.0;
+		}
+	}
+/*
+ *   Set master species activities
+ */
+
+	tc_x = solution_ptr->Get_tc();
+	tk_x = tc_x + 273.15;
+
+	patm_x = solution_ptr->Get_patm();  // done in calc_rho_0(tc, pa)
+	potV_x = solution_ptr->Get_potV(); // added in DL_pitz
+
+/*
+ *   H+, e-, H2O
+ */
+	mass_water_aq_x = solution_ptr->Get_mass_water();
+	mu_x = solution_ptr->Get_mu();
+	s_h2o->moles = mass_water_aq_x / gfw_water;
+	s_h2o->la = log10(solution_ptr->Get_ah2o());
+	AW = pow((LDBLE) 10.0, s_h2o->la);
+	s_hplus->la = -solution_ptr->Get_ph();
+	s_hplus->lm = s_hplus->la;
+	s_hplus->moles = exp(s_hplus->lm * LOG_10) * mass_water_aq_x;
+	s_eminus->la = -solution_ptr->Get_pe();
+	if (initial == TRUE)
+		pitzer_initial_guesses();
+	if (dl_type_x != cxxSurface::NO_DL)
+		initial_surface_water();
+	pitzer_revise_guesses();
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer_initial_guesses(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Make initial guesses for activities of master species and
+ *   ionic strength
+ */
+	int i;
+	cxxSolution *solution_ptr;
+
+	solution_ptr = use.Get_solution_ptr();
+	mu_x =
+		s_hplus->moles +
+		exp((solution_ptr->Get_ph() - 14.) * LOG_10) * mass_water_aq_x;
+	mu_x /= mass_water_aq_x;
+	s_h2o->la = 0.0;
+	for (i = 0; i < count_unknowns; i++)
+	{
+		if (x[i] == ph_unknown || x[i] == pe_unknown)
+			continue;
+		if (x[i]->type < CB)
+		{
+			mu_x +=
+				x[i]->moles / mass_water_aq_x * 0.5 * x[i]->master[0]->s->z *
+				x[i]->master[0]->s->z;
+			x[i]->master[0]->s->la = log10(x[i]->moles / mass_water_aq_x);
+		}
+		else if (x[i]->type == CB)
+		{
+			x[i]->master[0]->s->la =
+				log10(0.001 * x[i]->moles / mass_water_aq_x);
+		}
+		else if (x[i]->type == SOLUTION_PHASE_BOUNDARY)
+		{
+			x[i]->master[0]->s->la =
+				log10(0.001 * x[i]->moles / mass_water_aq_x);
+		}
+		else if (x[i]->type == EXCH)
+		{
+			if (x[i]->moles <= 0)
+			{
+				x[i]->master[0]->s->la = MIN_RELATED_LOG_ACTIVITY;
+			}
+			else
+			{
+				x[i]->master[0]->s->la = log10(x[i]->moles);
+			}
+		}
+		else if (x[i]->type == SURFACE)
+		{
+			if (x[i]->moles <= 0)
+			{
+				x[i]->master[0]->s->la = MIN_RELATED_LOG_ACTIVITY;
+			}
+			else
+			{
+				x[i]->master[0]->s->la = log10(0.1 * x[i]->moles);
+			}
+		}
+		else if (x[i]->type == SURFACE_CB)
+		{
+			x[i]->master[0]->s->la = 0.0;
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+pitzer_revise_guesses(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Revise molalities species
+ */
+	int i;
+	int l_iter, max_iter, repeat, fail;
+	LDBLE weight, f;
+
+	max_iter = 100;
+	if (iterations < 0 && (use.Get_surface_in() || use.Get_exchange_in()))
+		gammas_pz(true); // DL_pitz : for SURF estimates
+	l_iter = 0;
+	repeat = TRUE;
+	fail = FALSE;
+	double d = 2;
+	double logd = log10(d);
+	while (repeat == TRUE && fail == FALSE)
+	{
+		l_iter++;
+		if (debug_set == TRUE)
+		{
+			output_msg(sformatf( "\nBeginning set iteration %d.\n",
+					   l_iter));
+		}
+		if (l_iter == max_iter + 1)
+		{
+			log_msg(sformatf(
+					   "Did not converge in set, iteration %d.\n",
+					   iterations));
+			fail = TRUE;
+		}
+		if (l_iter > 2 * max_iter)
+		{
+			log_msg(sformatf(
+					   "Did not converge with relaxed criteria in set.\n"));
+			return (OK);
+		}
+		molalities(TRUE);
+		/*pitzer(); */
+		/*s_h2o->la = 0.0; */
+		/*molalities(TRUE); */
+		mb_sums();
+		if (state < REACTION)
+		{
+			sum_species();
+		}
+		else
+		{
+			for (i = 0; i < count_unknowns; i++)
+			{
+				x[i]->sum = x[i]->f;
+			}
+		}
+		/*n
+		   if (debug_set == TRUE) {
+		   pr.species = TRUE;
+		   pr.all = TRUE;
+		   print_species();
+		   }
+		 */
+		repeat = FALSE;
+		for (i = 0; i < count_unknowns; i++)
+		{
+			if (x[i] == ph_unknown || x[i] == pe_unknown)
+				continue;
+			if (x[i]->type == MB ||
+/*			    x[i]->type == ALK || */
+				x[i]->type == CB ||
+				x[i]->type == SOLUTION_PHASE_BOUNDARY ||
+				x[i]->type == EXCH || x[i]->type == SURFACE)
+			{
+
+				if (debug_set == TRUE)
+				{
+					output_msg(sformatf(
+							   "\n\t%5s  at beginning of set %d: %e\t%e\t%e\n",
+							   x[i]->description, l_iter, (double) x[i]->sum,
+							   (double) x[i]->moles,
+							   (double) x[i]->master[0]->s->la));
+				}
+				if (fabs(x[i]->moles) < 1e-30)
+					x[i]->moles = 0;
+				f = fabs(x[i]->sum);
+				if (f == 0 && x[i]->moles == 0)
+				{
+					x[i]->master[0]->s->la = MIN_RELATED_LOG_ACTIVITY;
+					continue;
+				}
+				else if (f == 0)
+				{
+					repeat = TRUE;
+					x[i]->master[0]->s->la += logd;
+					if (x[i]->master[0]->s->la < -999.)
+						x[i]->master[0]->s->la = MIN_RELATED_LOG_ACTIVITY;
+				}
+				else if (f > d * fabs(x[i]->moles)
+					|| f < 1.0/d * fabs(x[i]->moles))
+				{
+					weight = (f < 1.0/d * fabs(x[i]->moles)) ? 0.3 : 1.0;
+					if (x[i]->moles <= 0)
+					{
+						x[i]->master[0]->s->la = MIN_RELATED_LOG_ACTIVITY;
+					}
+					else
+					{
+						repeat = TRUE;
+						x[i]->master[0]->s->la +=
+							weight * log10(fabs(x[i]->moles / x[i]->sum));
+					}
+					if (debug_set == TRUE)
+					{
+						output_msg(sformatf(
+								   "\t%5s not converged in set %d: %e\t%e\t%e\n",
+								   x[i]->description, l_iter,
+								   (double) x[i]->sum, (double) x[i]->moles,
+								   (double) x[i]->master[0]->s->la));
+					}
+				}
+			}
+			else if (x[i]->type == ALK)
+			{
+				f = total_co2;
+				if (fail == TRUE && f < 1.5 * fabs(x[i]->moles))
+				{
+					continue;
+				}
+				if (f > 1.5 * fabs(x[i]->moles)
+					|| f < 1.0/d * fabs(x[i]->moles))
+				{
+					repeat = TRUE;
+					weight = (f < 1.0/d * fabs(x[i]->moles)) ? 0.3 : 1.0;
+					x[i]->master[0]->s->la += weight *
+						log10(fabs(x[i]->moles / x[i]->sum));
+					if (debug_set == TRUE)
+					{
+						output_msg(sformatf(
+								   "%s not converged in set. %e\t%e\t%e\n",
+								   x[i]->description, (double) x[i]->sum,
+								   (double) x[i]->moles,
+								   (double) x[i]->master[0]->s->la));
+					}
+				}
+			}
+		}
+	}
+	log_msg(sformatf( "Iterations in pitzer_revise_guesses: %d\n", l_iter));
+	/*mu_x = mu_unknown->f * 0.5 / mass_water_aq_x; */
+	if (mu_x <= 1e-8)
+	{
+		mu_x = 1e-8;
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+jacobian_pz(void)
+/* ---------------------------------------------------------------------- */
+{ // calculate the derivatives numerically
+	std::vector<double> base;
+	std::vector<class phase*> phase_ptrs;
+	std::vector<class phase> base_phases;
+	cxxGasPhase base_gas_phase;
+	cxxSurface base_surface;
+	LDBLE d, d1, d2;
+	int i, j;
+Restart:
+	if (use.Get_surface_ptr() != NULL)
+	{
+		base_surface = *use.Get_surface_ptr();
+	}
+	if (use.Get_gas_phase_ptr() != NULL)
+	{
+		cxxGasPhase* gas_phase_ptr = use.Get_gas_phase_ptr();
+		base_gas_phase = *gas_phase_ptr;
+		base_phases.resize(gas_phase_ptr->Get_gas_comps().size());
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			const cxxGasComp* gas_comp_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			class phase* phase_ptr = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
+			phase_ptrs.push_back(phase_ptr);
+			base_phases[i] = *phase_ptr;
+		}
+	}
+	calculating_deriv = 1;
+	molalities(TRUE);
+	if (full_pitzer == TRUE)
+	{
+		pitzer();
+	}
+	mb_sums();
+	residuals();
+
+	size_t pz_max_unknowns = max_unknowns;
+	base.resize(count_unknowns);
+	for (i = 0; i < count_unknowns; i++)
+	{
+		base[i] = residual[i];
+	}
+	d = 0.0001;
+	d1 = d * LOG_10;
+	d2 = 0;
+	for (i = 0; i < count_unknowns; i++)
+	{
+		switch (x[i]->type)
+		{
+		case MB:
+		case ALK:
+		case CB:
+		case SOLUTION_PHASE_BOUNDARY:
+		case EXCH:
+		case SURFACE:
+		case SURFACE_CB:
+		case SURFACE_CB1:
+		case SURFACE_CB2:
+			x[i]->master[0]->s->la += d;
+			//d2 = d1;
+			d2 = d * LOG_10;
+			break;
+		case AH2O:
+			x[i]->master[0]->s->la += d;
+			//d2 = d1;
+			d2 = d * LOG_10;
+			break;
+		case PITZER_GAMMA:
+			if (!full_pitzer) 
+				continue;
+			x[i]->s->lg += d;
+			d2 = d;
+			break;
+		case MH2O:
+			//mass_water_aq_x *= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//d2 = log(1.0 + d);
+			//break;
+			// DL_pitz
+			d1 = mass_water_aq_x * d;
+			mass_water_aq_x += d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x += d1;
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//d2 = log(1.0 + d);
+			d2 = d1;
+			break;
+		case MH:
+			if (pitzer_pe == TRUE)
+			{
+				s_eminus->la += d;
+				//d2 = d1;
+				d2 = d * LOG_10;
+				break;
+			}
+			else
+			{
+				continue;
+			}
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			d2 = (x[i]->moles > 1 ? 1 : 30);
+			d2 *= d * x[i]->moles;
+			d2 = (d2 < ineq_tol ? ineq_tol : d2);
+			//if (d2 < 1e-14)
+			//	d2 = 1e-14;
+			x[i]->moles += d2;
+			break;
+		case MU:
+			//continue;
+			d2 = d * mu_x;
+			mu_x += d2;
+			//k_temp(tc_x, patm_x);
+			gammas_pz(false);
+			break;
+		case PP:
+			continue;
+			break;
+		case SS_MOLES:
+			//continue;
+			//break;
+			if (x[i]->ss_in == FALSE)
+				continue;
+			for (j = 0; j < count_unknowns; j++)
+			{
+				delta[j] = 0.0;
+			}
+			d2 = d * 10 * x[i]->moles;
+			delta[i] = d2;
+			reset();
+			d2 = delta[i];
+			break;
+		}
+		molalities(TRUE);
+		if (max_unknowns > pz_max_unknowns) 
+		{
+			base.clear(); 
+			gammas_pz(false);
+			jacobian_sums();
+			goto Restart;
+		}
+		if (full_pitzer == TRUE)
+			pitzer();
+		mb_sums();
+		residuals();
+		for (j = 0; j < count_unknowns; j++)
+		{
+			my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] = -(residual[j] - base[j]) / d2;
+			if (x[i]->type == MH2O) // DL_pitz
+				my_array[(size_t)j * (count_unknowns + 1) + (size_t)i] *= mass_water_aq_x;
+		}
+		switch (x[i]->type)
+		{
+		case MB:
+		case ALK:
+		case CB:
+		case SOLUTION_PHASE_BOUNDARY:
+		case EXCH:
+		case SURFACE:
+		case SURFACE_CB:
+		case SURFACE_CB1:
+		case SURFACE_CB2:
+		case AH2O:
+			x[i]->master[0]->s->la -= d;
+			break;
+		case MH:
+			s_eminus->la -= d;
+			if (my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] == 0)
+			{
+				my_array[(size_t)i * (count_unknowns + 1) + (size_t)i] =
+					exp(s_h2->lm * LOG_10) * 2;
+			}
+			break;
+		case PITZER_GAMMA:
+			x[i]->s->lg -= d;
+			break;
+		case MH2O:
+			//mass_water_aq_x /= (1 + d);
+			//x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			//break;
+			//DL_pitz
+			mass_water_aq_x -= d1;
+			if (use.Get_surface_in() && dl_type_x == cxxSurface::DONNAN_DL)
+				mass_water_bulk_x -= d1;
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			break;
+		case MU:
+			mu_x -= d2;
+			//k_temp(tc_x, patm_x);
+			gammas_pz(false);
+			break;
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			x[i]->moles -= d2;
+			break;
+		case SS_MOLES:
+			delta[i] = -d2;
+			reset();
+			break;
+		}
+		if (use.Get_surface_ptr() != NULL)
+		{
+			*use.Get_surface_ptr() = base_surface;
+		}
+		if (use.Get_gas_phase_ptr() != NULL)
+		{
+			*use.Get_gas_phase_ptr() = base_gas_phase;
+			for (size_t g = 0; g < base_phases.size(); g++)
+			{
+				*phase_ptrs[g] = base_phases[g];
+			}
+		}
+		//molalities(TRUE);
+		//if (full_pitzer == TRUE)
+		//	pitzer();
+		//mb_sums();
+		//residuals();
+	}
+	molalities(TRUE);
+	if (full_pitzer == TRUE)
+		pitzer();
+	mb_sums();
+	residuals();
+	//for (i = 0; i < count_unknowns; i++)
+	//{
+	//	//Debugging
+	//	if (fabs(2.0 * (residual[i] - base[i]) / (residual[i] + base[i])) > 1e-2 &&
+	//		fabs(residual[i]) + fabs(base[i]) > 1e-6)
+	//	{
+	//		std::cerr << iterations << ": " << x[i]->description << "  " << residual[i] << "  " << base[i] << std::endl;
+	//	}
+	//}
+	base.clear();
+	calculating_deriv = 0;
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+model_pz(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   model is called after the equations have been set up by prep
+ *   and initial guesses have been made in set.
+ * 
+ *   Here is the outline of the calculation sequence:
+ *      residuals--residuals are calculated, if small we are done
+ *      sum_jacobian--jacobian is calculated 
+ *      ineq--inequality solver is called
+ *      reset--estimates of unknowns revised, if changes are small solution
+ *         has been found, usually convergence is found in residuals.
+ *      gammas--new activity coefficients
+ *      molalities--calculate molalities
+ *      mb_sums--calculate mass-balance sums
+ *      mb_gases--decide if gas_phase exists
+ *      mb_ss--decide if solid_solutions exists
+ *      switch_bases--check to see if new basis species is needed
+ *         reprep--rewrite equations with new basis species if needed
+ *         pitzer_revise_guesses--revise unknowns to get initial mole balance
+ *      check_residuals--check convergence one last time
+ *         sum_species--calculate sums of elements from species concentrations
+ *
+ *      An additional pass through may be needed if unstable phases still exist
+ *         in the phase assemblage. 
+ */
+	int l_kode, return_kode;
+	int r;
+	int count_infeasible, count_basis_change;
+	int debug_model_save;
+	int mass_water_switch_save;
+
+/*	debug_model = TRUE; */
+/*	debug_prep = TRUE; */
+/*	debug_set = TRUE; */
+	/* mass_water_switch == TRUE, mass of water is constant */
+	mass_water_switch_save = mass_water_switch;
+	if (mass_water_switch_save == FALSE && delay_mass_water == TRUE)
+	{
+		mass_water_switch = TRUE;
+	}
+	debug_model_save = debug_model;
+	pe_step_size_now = pe_step_size;
+	step_size_now = step_size;
+#ifdef NPP
+	if (!use.Get_kinetics_in()) status(0, NULL);
+#else
+	status(0, NULL);
+#endif
+	iterations = 0;
+	gamma_iterations = 0;
+	count_basis_change = count_infeasible = 0;
+	stop_program = FALSE;
+	remove_unstable_phases = FALSE;
+	if (always_full_pitzer == TRUE)
+	{
+		full_pitzer = TRUE;
+	}
+	else
+	{
+		full_pitzer = FALSE;
+	}
+#if defined(PITZER_LISTS)
+	//pitzer_make_lists();
+#endif
+	for (;;)
+	{
+		mb_gases();
+		mb_ss();
+		l_kode = 1;
+		while ((r = residuals()) != CONVERGED
+			   || remove_unstable_phases == TRUE)
+		{
+#if defined(PHREEQCI_GUI)
+			PhreeqcIWait(this);
+#endif
+			iterations++;
+			overall_iterations++;
+			if (iterations > itmax - 1 && debug_model == FALSE
+				&& pr.logfile == TRUE)
+			{
+				set_forward_output_to_log(TRUE);
+				debug_model = TRUE;
+			}
+			if (debug_model == TRUE)
+			{
+				output_msg(sformatf(
+						   "\nIteration %d\tStep_size = %f\n", iterations,
+						   (double) step_size_now));
+				output_msg(sformatf( "\t\tPe_step_size = %f\n\n",
+						   (double) pe_step_size_now));
+			}
+			/*
+			 *   Iterations exceeded
+			 */
+			if (iterations > itmax)
+			{
+				error_string = sformatf( "Maximum iterations exceeded, %d\n",
+						itmax);
+				warning_msg(error_string);
+				stop_program = TRUE;
+				break;
+			}
+			/*
+			 *   Calculate jacobian
+			 */
+			gammas_pz(false); // appt: no gammas_a_f here
+			jacobian_sums();
+			jacobian_pz();
+			/*
+			 *   Full matrix with pure phases
+			 */
+			if (r == OK || remove_unstable_phases == TRUE)
+			{
+				return_kode = ineq(l_kode);
+				if (return_kode != OK)
+				{
+					if (debug_model == TRUE)
+					{
+						output_msg(sformatf(
+								   "Ineq had infeasible solution, "
+								   "kode %d, iteration %d\n", return_kode,
+								   iterations));
+					}
+					log_msg(sformatf( "Ineq had infeasible solution, "
+							   "kode %d, iteration %d\n", return_kode,
+							   iterations));
+					count_infeasible++;
+				}
+				if (return_kode == 2)
+				{
+					ineq(0);
+				}
+				reset();
+			}
+			// appt calculate gammas_a_f here
+			gammas_pz(true);
+			if (full_pitzer == TRUE)
+				pitzer();
+			if (always_full_pitzer == TRUE)
+			{
+				full_pitzer = TRUE;
+			}
+			else
+			{
+				full_pitzer = FALSE;
+			}
+			if (molalities(FALSE) == ERROR)
+			{
+				pitzer_revise_guesses();
+			}
+			if (use.Get_surface_ptr() != NULL &&
+				use.Get_surface_ptr()->Get_dl_type() != cxxSurface::NO_DL &&
+				use.Get_surface_ptr()->Get_related_phases())
+				initial_surface_water();
+			mb_sums();
+			mb_gases();
+			mb_ss();
+/*
+ *   Switch bases if necessary
+ */
+			if (switch_bases() == TRUE)
+			{
+				
+				count_basis_change++;
+				count_unknowns -= (int)this->s_x.size();
+				reprep();
+				full_pitzer = false;
+			}
+			 //debug
+			   //species_list_sort();
+			   //sum_species();
+			   //print_species();
+			   //print_exchange();
+			   //print_surface();
+			 
+			if (stop_program == TRUE)
+			{
+				break;
+			}
+		}
+/*
+ *   Check for stop_program
+ */
+
+		if (stop_program == TRUE)
+		{
+			break;
+		}
+		if (check_residuals() == ERROR)
+		{
+			stop_program = TRUE;
+			break;
+		}
+		/* remove_unstable_phases is set in check_residuals */
+		if (remove_unstable_phases == FALSE && mass_water_switch_save == FALSE
+			&& mass_water_switch == TRUE)
+		{
+			log_msg(sformatf(
+					   "\nChanging water switch to FALSE. Iteration %d.\n",
+					   iterations));
+			mass_water_switch = FALSE;
+			continue;
+		}
+		gamma_iterations++;
+		if (gamma_iterations > itmax)
+		{
+			error_string = sformatf( "Maximum gamma iterations exceeded, %d\n",
+					itmax);
+			warning_msg(error_string);
+			stop_program = TRUE;
+			break;
+		}
+		if (check_gammas_pz() != TRUE)
+		{
+			full_pitzer = TRUE;
+			continue;
+		}
+		if (remove_unstable_phases == FALSE)
+			break;
+		if (debug_model == TRUE)
+		{
+			output_msg(sformatf(
+					   "\nRemoving unstable phases. Iteration %d.\n",
+					   iterations));
+		}
+		log_msg(sformatf( "\nRemoving unstable phases. Iteration %d.\n",
+				   iterations));
+	}
+	log_msg(sformatf( "\nNumber of infeasible solutions: %d\n",
+			   count_infeasible));
+	log_msg(sformatf( "Number of basis changes: %d\n\n",
+			   count_basis_change));
+	log_msg(sformatf( "Number of iterations: %d\n", iterations));
+	log_msg(sformatf( "Number of gamma iterations: %d\n\n", gamma_iterations));
+	debug_model = debug_model_save;
+	set_forward_output_to_log(FALSE);
+	if (stop_program == TRUE)
+	{
+		return (ERROR);
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+check_gammas_pz(void)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE /*old_aw,*/ old_mu, tol;
+	int converge, i;
+
+	old_mu = mu_x;
+	pitzer();
+	molalities(TRUE);
+	mb_sums();
+	converge = TRUE;
+	tol = convergence_tolerance * 10.;
+	for (i = 0; i < count_unknowns; i++)
+	{
+		if (x[i]->type != PITZER_GAMMA)
+			continue;
+		if (fabs(x[i]->s->lg - x[i]->s->lg_pitzer) > tol)
+		{
+			converge = FALSE;
+		}
+	}
+	if (fabs(old_mu - mu_x) > tol)
+		converge = FALSE;
+
+	if ((pow((LDBLE) 10.0, s_h2o->la) - AW) > tol)
+		converge = FALSE;
+	return converge;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+gammas_pz(bool exch_a_f)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Need exchange gammas for pitzer
+ */
+	int i, j;
+	LDBLE coef, equiv;
+	/* Initialize */
+	k_temp(tc_x, patm_x);
+/*
+ *   Calculate activity coefficients
+ */
+	for (i = 0; i < (int)this->s_x.size(); i++)
+	{
+		switch (s_x[i]->gflag)
+		{
+		case 0:				/* uncharged */
+		case 1:				/* Davies */
+		case 2:				/* Extended D-H, WATEQ D-H */
+		case 3:				/* Always 1.0 */
+			break;
+		case 4:				/* Exchange */
+			/* Now calculated in next loop */
+			break;
+		case 5:				/* Always 1.0 */
+			break;
+		case 6:				/* Surface */
+/*
+ *   Find moles of sites. 
+ *   s_x[i]->equiv is stoichiometric coefficient of sites in species
+ */
+			for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
+			{
+				if (s_x[i]->rxn_x.token[j].s->type == SURF)
+				{
+					s_x[i]->alk =
+						s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
+					break;
+				}
+			}
+			if (use.Get_surface_ptr()->Get_type() == cxxSurface::CD_MUSIC) // DL_pitz
+			{
+				/*  mole fraction */
+				equiv = 1.0;
+			}
+			else
+			{
+				equiv = s_x[i]->equiv;
+			}
+			if (s_x[i]->alk > 0)
+			{
+				s_x[i]->lg = log10(equiv / s_x[i]->alk);
+				s_x[i]->dg = 0.0;
+			}
+			else
+			{
+				s_x[i]->lg = 0.0;
+				s_x[i]->dg = 0.0;
+			}
+			break;
+		case 7:				/* LLNL */
+			break;
+		case 8:				/* LLNL CO2 */
+			break;
+		case 9:				/* activity water */
+			s_x[i]->lg = log10(exp(s_h2o->la * LOG_10) * gfw_water);
+			s_x[i]->dg = 0.0;
+			break;
+		}
+/*
+		if (mu_unknown != NULL) {
+			if (fabs(residual[mu_unknown->number]) > 0.1 &&
+			    fabs(residual[mu_unknown->number])/mu_x > 0.5) {
+				s_x[i]->dg = 0.0;
+			}
+		}
+ */
+	}
+	/*
+	 *  calculate exchange gammas 
+	 */
+
+	if (use.Get_exchange_ptr() != NULL && exch_a_f) // appt for gammas_a_f
+	{
+		for (i = 0; i < (int)this->s_x.size(); i++)
+		{
+			switch (s_x[i]->gflag)
+			{
+			case 0:			/* uncharged */
+			case 1:			/* Davies */
+			case 2:			/* Extended D-H, WATEQ D-H */
+			case 3:			/* Always 1.0 */
+			case 5:			/* Always 1.0 */
+			case 6:			/* Surface */
+			case 7:			/* LLNL */
+			case 8:			/* LLNL CO2 */
+			case 9:			/* activity water */
+				break;
+			case 4:			/* Exchange */
+				/*
+				 *   Find CEC
+				 *   z contains valence of cation for exchange species, alk contains cec
+				 */
+				for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
+				{
+					if (s_x[i]->rxn_x.token[j].s->type == EX)
+					{
+						s_x[i]->alk = s_x[i]->rxn_x.token[j].s->primary->unknown->moles;
+						break;
+					}
+				}
+				/*
+				 *   Master species is a dummy variable with meaningless activity and mass
+				 */
+				s_x[i]->lg = 0.0;
+				s_x[i]->dg = 0.0;
+				if (s_x[i]->primary != NULL)
+				{
+					break;
+				}
+				/*
+				 *   All other species
+				 */
+				/* modific 29 july 2005... */
+				if (s_x[i]->equiv != 0 && s_x[i]->alk > 0)
+				{
+					s_x[i]->lg = log10(fabs(s_x[i]->equiv) / s_x[i]->alk);
+				}
+				if (use.Get_exchange_ptr()->Get_pitzer_exchange_gammas())
+				{
+					/* Assume equal gamma's of solute and exchangeable species...  */
+					for (j = 1; s_x[i]->rxn_x.token[j].s != NULL; j++)
+					{
+						if (s_x[i]->rxn_x.token[j].s->type == EX)
+							continue;
+						coef = s_x[i]->rxn_x.token[j].coef;
+						s_x[i]->lg += coef * s_x[i]->rxn_x.token[j].s->lg;
+					}
+				}
+				if (s_x[i]->a_f && s_x[i]->primary == NULL && s_x[i]->moles)
+					gammas_a_f(i); // appt
+			}
+		}
+	}
+/* ...end modific 29 july 2005 */
+
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+void Phreeqc::
+pitzer_make_lists(void)
+/* ---------------------------------------------------------------------- */
+{
+	double log_min = log10(MIN_TOTAL);
+	s_list.clear();
+	cation_list.clear();
+	neutral_list.clear();
+	anion_list.clear();
+	ion_list.clear();
+	param_list.clear();
+	OTEMP = -100.0;
+	for (int j = 0; j < 3; j++)
+	{
+		int min, max;
+		switch (j)
+		{
+		case 0:
+			min = 0;
+			max = count_cations;
+			break;
+		case 1:
+			min = (int)s.size();
+			max = (int)s.size() + count_neutrals;
+			break;
+		case 2:
+			min = 2* (int)s.size();
+			max = 2* (int)s.size() + count_anions;
+			break;
+		}
+		for (int i = min; i < max; i++)
+		{
+			IPRSNT[i] = FALSE;
+			M[i] = 0.0;
+		if ((spec[i] != NULL && spec[i]->in == TRUE) ||
+			(ICON == TRUE && i == IC))
+			{
+				if (spec[i]->type == EX ||
+					spec[i]->type == SURF || spec[i]->type == SURF_PSI)
+					continue;	
+				IPRSNT[i] = TRUE;	
+				s_list.push_back(i);	
+				if (i < (int)s.size())
+				{
+					cation_list.push_back(i);
+				}
+				if (i >= (int)s.size() && i < 2* (int)s.size())
+				{
+					neutral_list.push_back(i);
+				}
+				if (i >= 2* (int)s.size())
+				{
+					anion_list.push_back(i);
+				}
+				if (i < (int)s.size() || i >= 2* (int)s.size())
+				{
+					ion_list.push_back(i);
+				}
+				if (spec[i]->lm > log_min)
+				{
+					M[i] = under(spec[i]->lm);
+				}
+			}
+		}
+	}	
+	if (ICON == TRUE)
+	{
+		IPRSNT[IC] = TRUE;
+	}
+	for (int i = 0; i < (int)pitz_params.size(); i++)
+	{
+		/*
+		TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA,
+		TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other,
+		TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU
+		*/
+		int i0 = pitz_params[i]->ispec[0];
+		int i1 = pitz_params[i]->ispec[1];
+		if (IPRSNT[i0] == FALSE || IPRSNT[i1] == FALSE) continue;
+		int i2 = pitz_params[i]->ispec[2];
+		if (pitz_params[i]->type == TYPE_PSI ||
+			pitz_params[i]->type == TYPE_ZETA ||
+			pitz_params[i]->type == TYPE_MU ||
+			pitz_params[i]->type == TYPE_ETA)
+		{
+			if (IPRSNT[i2] == FALSE)
+				continue;
+		}
+		param_list.push_back(i);
+	}
+}