pyEQL 1.4.0rc9__cp313-cp313-macosx_11_0_arm64.whl

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

@@ -0,0 +1,1684 @@
+#include "Phreeqc.h"
+#include "phqalloc.h"
+#include "Exchange.h"
+#include "Solution.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sit_init(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Initialization for SIT
+ */
+	sit_model = FALSE;
+	sit_params.clear();
+	OTEMP = -100.;
+	OPRESS = -100.;
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sit_tidy(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *      Make lists of species for cations, anions, neutral
+	 */
+	int i, j;
+	/*
+	* 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()]);
+	sit_MAXCATIONS = (int)s.size();
+	sit_FIRSTANION = 2 * (int)s.size();
+	sit_MAXNEUTRAL = (int)s.size();
+	sit_count_cations = 0;
+	sit_count_anions = 0;
+	sit_count_neutrals = 0;
+	if (itmax < 200) itmax = 200;
+	/*
+	 *  allocate other arrays for SIT
+	 */
+	sit_IPRSNT.resize(3 * s.size());
+	sit_M.resize(3 * s.size());
+	sit_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[sit_count_anions++] = s[i];
+		}
+		else if (s[i]->z > .001)
+		{
+			cations[sit_count_cations++] = s[i];
+		}
+		else
+		{
+			neutrals[sit_count_neutrals++] = s[i];
+		}
+	}
+	/*
+	 * no ethetas
+	 */
+	/*
+	 *  put species numbers in sit_params
+	 */
+	for (i = 0; i < (int)sit_params.size(); i++)
+	{
+		for (j = 0; j < 3; j++)
+		{
+			if (sit_params[i]->species[j] == NULL)
+				continue;
+			sit_params[i]->ispec[j] = sit_ISPEC(sit_params[i]->species[j]);
+			if ((j < 2 && sit_params[i]->ispec[j] == -1) ||
+				(j == 3
+				 && (sit_params[i]->type == TYPE_PSI
+					 || sit_params[i]->type == TYPE_ZETA)
+				 && sit_params[i]->ispec[j] == -1))
+			{
+				input_error++;
+				error_string = sformatf(
+						"Species for Pitzer parameter not defined in SOLUTION_SPECIES, %s",
+						sit_params[i]->species[j]);
+				error_msg(error_string, CONTINUE);
+			}
+		}
+	}	/* remake map */
+	{
+		sit_param_map.clear();
+		for (int j = 0; j < (int)sit_params.size(); j++)
+		{	
+			std::set< std::string > header;
+			for (int i = 0; i < 3; i++)
+			{
+				if (sit_params[j]->species[i] != NULL) header.insert(sit_params[j]->species[i]);
+			}
+			std::ostringstream key_str;
+			key_str << sit_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();
+			sit_param_map[key] = j;
+		}
+		assert ((int) sit_param_map.size() == (int)sit_params.size());
+	}
+	if (get_input_errors() > 0) return (ERROR);
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sit_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_sit(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[] = {
+    "epsilon",					/* 0 */
+    "epsilon1"					/* 1 */
+  };
+  int count_opt_list = 2;
+  /*
+   *   Read lines
+   */
+  opt_save = OPTION_ERROR;
+  return_value = UNKNOWN;
+  n = -1;
+  pzp_type = TYPE_Other;
+  pitzer_pe = TRUE;
+  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;
+		  sit_param_store(pzp_ptr);
+      }
+      break;
+    case OPTION_ERROR:
+      input_error++;
+      error_msg("Unknown input in SIT keyword.", CONTINUE);
+      error_msg(line_save, CONTINUE);
+      break;
+    case 0:				/* epsilon */
+      pzp_type = TYPE_SIT_EPSILON;
+      n = 2;
+      opt_save = OPTION_DEFAULT;
+      break;
+    case 1:				/* epsilon1 */
+      pzp_type = TYPE_SIT_EPSILON_MU;
+      n = 2;
+      opt_save = OPTION_DEFAULT;
+      break;
+    }
+    if (return_value == EOF || return_value == KEYWORD)
+      break;
+  }
+  sit_model = TRUE;
+  return (return_value);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calc_sit_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE param;
+	/*
+	 */
+
+	if (fabs(TK - TR) < 0.01)
+	{
+		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->p = param;
+	switch (pz_ptr->type)
+	{
+	case TYPE_SIT_EPSILON:
+		pz_ptr->U.eps = param;
+		break;
+	case TYPE_SIT_EPSILON_MU:
+		pz_ptr->U.eps1 = param;
+		break;
+	case TYPE_Other:
+	default:
+		error_msg("Should not be TYPE_Other in function calc_sit_param",
+				  STOP);
+		break;
+	}
+	return OK;
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sit(void)
+/* ---------------------------------------------------------------------- */
+{
+  int i, i0, i1;
+  LDBLE param, z0, z1;
+  LDBLE A, AGAMMA, T;
+	/*
+	   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, XI, XX, OSUM, BIGZ, DI, F, XXX, GAMCLM, CSUM, PHIMAC, OSMOT,
+		B;
+*/
+	LDBLE XI, XX, OSUM, DI, F, OSMOT, B;
+	LDBLE I, TK;
+	/*
+	   C
+	   C     INITIALIZE
+	   C
+	 */
+	//CONV = 1.0 / LOG_10;
+	XI = 0.0e0;
+	XX = 0.0e0;
+	OSUM = 0.0e0;
+	/*n
+	   I = *I_X;
+	   TK = *TK_X;
+	 */
+	I = mu_x;
+	TK = tk_x;
+	/*      DH_AB(TK, &A, &B); */
+	/*
+	   C
+	   C     TRANSFER DATA FROM TO sit_M
+	   C
+	 */
+	double log_min = log10(MIN_TOTAL);
+	for (size_t j = 0; j < s_list.size(); j++)
+	{
+		i = s_list[j];
+		if (spec[i]->lm > log_min)
+		{
+			sit_M[i] = under(spec[i]->lm);
+		}
+		else
+		{
+			sit_M[i] = 0.0;
+		}
+	}
+	//for (i = 0; i < 3 * (int)s.size(); i++)
+	//{
+	//	sit_IPRSNT[i] = FALSE;
+	//	sit_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;
+	//		sit_M[i] = under(spec[i]->lm);
+	//		if (sit_M[i] > MIN_TOTAL)
+	//			sit_IPRSNT[i] = TRUE;
+	//	}
+	//}
+	/*
+	   C
+	   C     COMPUTE SIT COEFFICIENTS' TEMPERATURE DEPENDENCE
+	   C
+	 */
+	PTEMP_SIT(TK);
+	for (size_t j = 0; j < s_list.size(); j++)
+	{
+		int i = s_list[j];
+		sit_LGAMMA[i] = 0.0;
+		XX = XX + sit_M[i] * fabs(spec[i]->z);
+		XI = XI + sit_M[i] * spec[i]->z * spec[i]->z;
+		OSUM = OSUM + sit_M[i];
+	}
+	//for (i = 0; i < 2 * (int)s.size() + sit_count_anions; i++)
+	//{
+	//	sit_LGAMMA[i] = 0.0;
+	//	if (sit_IPRSNT[i] == TRUE)
+	//	{
+	//		XX = XX + sit_M[i] * fabs(spec[i]->z);
+	//		XI = XI + sit_M[i] * spec[i]->z * spec[i]->z;
+	//		OSUM = OSUM + sit_M[i];
+	//	}
+	//}
+	I = XI / 2.0e0;
+	I = mu_x;   // Added equation for MU
+	DI = sqrt(I);
+	/*
+	   C
+	   C     CALCULATE F & GAMCLM
+	   C
+	 */
+	AGAMMA = 3*sit_A0; /* Grenthe p 379 */
+	A = AGAMMA / LOG_10;
+	/*
+	*  F is now for log10 gamma
+	*/
+
+	B = 1.5;
+	F = -A * (DI / (1.0e0 + B * DI));
+
+
+	/*OSMOT = -(sit_A0) * pow(I, 1.5e0) / (1.0e0 + B * DI);*/
+	T = 1.0 + B*DI;
+	OSMOT = -2.0*A/(B*B*B)*(T - 2.0*log(T) - 1.0/T);
+	/*
+	 *  Sums for sit_LGAMMA, and OSMOT
+	 *  epsilons are tabulated for log10 gamma (not ln gamma)
+	 */
+	for (size_t j = 0; j < param_list.size(); j++)
+	{
+		int i = param_list[j];
+		i0 = sit_params[i]->ispec[0];
+		i1 = sit_params[i]->ispec[1];
+		//if (sit_IPRSNT[i0] == FALSE || sit_IPRSNT[i1] == FALSE) continue;
+		z0 = spec[i0]->z;
+		z1 = spec[i1]->z;
+		param = sit_params[i]->p;
+		switch (sit_params[i]->type)
+		{
+		case TYPE_SIT_EPSILON:
+			sit_LGAMMA[i0] += sit_M[i1] * param;
+			sit_LGAMMA[i1] += sit_M[i0] * param;
+			if (z0 == 0.0 && z1 == 0.0)
+			{
+				OSMOT += sit_M[i0] * sit_M[i1] * param / 2.0;
+			}
+			else
+			{
+				OSMOT += sit_M[i0] * sit_M[i1] * param;
+			}
+			break;
+		case TYPE_SIT_EPSILON_MU:
+			sit_LGAMMA[i0] += sit_M[i1] * I * param;
+			sit_LGAMMA[i1] += sit_M[i0] * I * param;
+			OSMOT += sit_M[i0] * sit_M[i1] * param;
+			if (z0 == 0.0 && z1 == 0.0)
+			{
+				OSMOT += sit_M[i0] * sit_M[i1] * param * I / 2.0;
+			}
+			else
+			{
+				OSMOT += sit_M[i0] * sit_M[i1] * param * I;
+			}
+			break;
+		default:
+		case TYPE_Other:
+			error_msg("TYPE_Other in pitz_param list.", STOP);
+			break;
+		}
+	}
+
+	/*
+	 *  Add F and CSUM terms to sit_LGAMMA
+	 */
+	for (size_t j = 0; j < ion_list.size(); j++)
+	{
+		int i = ion_list[j];
+		z0 = spec[i]->z;
+		sit_LGAMMA[i] += z0 * z0 * F;
+	}
+	//for (i = 0; i < sit_count_cations; i++)
+	//{
+	//	z0 = spec[i]->z;
+	//	sit_LGAMMA[i] += z0 * z0 * F;
+	//}
+	//for (i = 2 * (int)s.size(); i < 2 * (int)s.size() + sit_count_anions; i++)
+	//{
+	//	z0 = spec[i]->z;
+	//	sit_LGAMMA[i] += z0 * z0 * F;
+	//}
+	/*
+	   C
+	   C     CONVERT TO MACINNES CONVENTION
+	   C
+	 */
+	/*COSMOT = 1.0e0 + 2.0e0 * OSMOT / OSUM;*/
+	COSMOT = 1.0e0 + OSMOT*LOG_10 / OSUM;
+	/*
+	   C
+	   C     CALCULATE THE ACTIVITY OF WATER
+	   C
+	 */
+	AW = exp(-OSUM * COSMOT / 55.50837e0);
+	/*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 = sit_LGAMMA[i];
+	}
+//	for (i = 0; i < 2 * (int)s.size() + sit_count_anions; i++)
+//	{
+//		if (sit_IPRSNT[i] == FALSE)	continue;
+//		spec[i]->lg_pitzer = sit_LGAMMA[i];
+///*
+//		   output_msg(sformatf( "%d %s:\t%e\t%e\t%e\t%e \n", i, spec[i]->name, sit_M[i], spec[i]->la, spec[i]->lg_pitzer, spec[i]->lg));
+//*/
+//	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sit_clean_up(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Free all allocated memory, except strings
+ */
+	int i;
+
+	for (i = 0; i < (int)sit_params.size(); i++)
+	{
+		delete sit_params[i]; 
+	}
+	sit_params.clear();
+	sit_param_map.clear();
+	sit_LGAMMA.clear();
+	sit_IPRSNT.clear();
+	spec.clear();
+	//delete aphi; 
+	sit_M.clear(); 
+
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+set_sit(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();
+
+/*
+ *   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) 10.0E0, 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) sit_initial_guesses();
+	if (dl_type_x != cxxSurface::NO_DL)	initial_surface_water();
+	sit_revise_guesses();
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+sit_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::
+sit_revise_guesses(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Revise molalities species
+ */
+	int i;
+	int l_iter, max_iter, repeat, fail;
+	LDBLE weight, f;
+
+	max_iter = 100;
+	/* gammas(mu_x); */
+	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 sit_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;
+	}
+	/*gammas(mu_x); */
+	return (OK);
+}
+//#define ORIGINAL
+#ifdef ORIGINAL
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+jacobian_sit(void)
+/* ---------------------------------------------------------------------- */
+{
+	std::vector<double> base;
+	LDBLE d, d1, d2;
+	int i, j;
+Restart:
+	size_t pz_max_unknowns = max_unknowns;
+	//k_temp(tc_x, patm_x);
+	if (full_pitzer == TRUE)
+	{
+		molalities(TRUE);
+		sit();
+		residuals();
+	}
+	base = residual; // std::vectors
+	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;
+			break;
+		case AH2O:
+			x[i]->master[0]->s->la += d;
+			d2 = d1;
+			break;
+		case PITZER_GAMMA:
+			if (!full_pitzer) 
+				continue;
+			x[i]->s->lg += d;
+			d2 = d;
+			break;
+		case MH2O:
+			mass_water_aq_x *= (1.0 + d);
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			d2 = log(1.0 + d);
+			break;
+		case MH:
+			s_eminus->la += d;
+			d2 = d1;
+			break;
+			/*
+			if (pitzer_pe == TRUE)
+			{
+				s_eminus->la += d;
+				d2 = d1;
+				break;
+			}
+			else
+			{
+				continue;
+			}
+			*/
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			d2 = (x[i]->moles > 1 ? 1 : 20);
+			d2 *= d * x[i]->moles;
+			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(mu_x);
+			break;
+		case PP:
+		case SS_MOLES:
+			continue;
+			break;
+		}
+		molalities(TRUE);
+		if (max_unknowns > pz_max_unknowns) 
+		{
+			gammas_sit();
+			jacobian_sums();
+			goto Restart;
+		}
+		if (full_pitzer == TRUE)
+			sit();
+		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;
+		}
+		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;
+		case MU:
+			mu_x -= d2;
+			//k_temp(tc_x, patm_x);
+			gammas(mu_x);
+			break;
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			x[i]->moles -= d2;
+			break;
+		}
+	}
+	molalities(TRUE);
+	if (full_pitzer == TRUE)
+		sit();
+	mb_sums();
+	residuals();
+	return OK;
+}
+#else
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+jacobian_sit(void)
+/* ---------------------------------------------------------------------- */
+{
+	std::vector<double> base;
+	LDBLE d, d1, d2;
+	int i, j;
+	std::vector<class phase*> phase_ptrs;
+	std::vector<class phase> base_phases;
+	cxxGasPhase base_gas_phase;
+	cxxSurface base_surface;
+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;
+	size_t pz_max_unknowns = max_unknowns;
+	//k_temp(tc_x, patm_x);
+	molalities(TRUE);
+	if (full_pitzer == TRUE)
+	{
+		
+		sit();
+	}
+	mb_sums();
+	residuals();
+	base = residual; // std::vectors
+	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;
+			break;
+		case AH2O:
+			x[i]->master[0]->s->la += d;
+			d2 = d1;
+			break;
+		case PITZER_GAMMA:
+			if (!full_pitzer)
+				continue;
+			x[i]->s->lg += d;
+			d2 = d;
+			break;
+		case MH2O:
+			mass_water_aq_x *= (1.0 + d);
+			x[i]->master[0]->s->moles = mass_water_aq_x / gfw_water;
+			d2 = log(1.0 + d);
+			break;
+		case MH:
+			s_eminus->la += d;
+			d2 = d1;
+			break;
+			/*
+			if (pitzer_pe == TRUE)
+			{
+				s_eminus->la += d;
+				d2 = d1;
+				break;
+			}
+			else
+			{
+				continue;
+			}
+			*/
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			d2 = (x[i]->moles > 1 ? 1 : 20);
+			d2 *= d * x[i]->moles;
+			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_sit();
+			break;
+		case PP:
+		case SS_MOLES:
+			continue;
+			break;
+		}
+		molalities(TRUE);
+		if (max_unknowns > pz_max_unknowns)
+		{
+			gammas_sit();
+			jacobian_sums();
+			goto Restart;
+		}
+		if (full_pitzer == TRUE)
+			sit();
+		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;
+		}
+		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;
+		case MU:
+			mu_x -= d2;
+			//k_temp(tc_x, patm_x);
+			gammas_sit();
+			break;
+		case GAS_MOLES:
+			if (gas_in == FALSE)
+				continue;
+			x[i]->moles -= d2;
+			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)
+		sit();
+	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-8)
+	//	{
+	//		std::cerr << i << ": " << x[i]->description << "  " << residual[i] << "  " << base[i] << std::endl;
+	//	}
+	//}
+	calculating_deriv = 0;
+	return OK;
+}
+#endif
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+model_sit(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
+ *         sit_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;
+	}
+	//sit_make_lists();
+	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_sit();
+			jacobian_sums();
+			jacobian_sit();
+			/*
+			 *   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();
+			}
+			gammas_sit();
+			if (full_pitzer == TRUE)
+				sit();
+			if (always_full_pitzer == TRUE)
+			{
+				full_pitzer = TRUE;
+			}
+			else
+			{
+				full_pitzer = FALSE;
+			}
+			if (molalities(FALSE) == ERROR)
+			{
+				sit_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() == TRUE)
+				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();
+				count_unknowns -= sit_aqueous_unknowns;
+				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_sit() != 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_sit(void)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE old_mu, tol;
+	int converge, i;
+
+	old_mu = mu_x;
+	sit();
+	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_sit()
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Need exchange gammas for pitzer
+ */
+	int i, j;
+	LDBLE coef;
+	/* 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 (s_x[i]->alk > 0)
+			{
+				s_x[i]->lg = log10(s_x[i]->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)
+	{
+		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;
+						s_x[i]->dg += coef * s_x[i]->rxn_x.token[j].s->dg;
+					}
+				}
+			}
+		}
+	}
+/* ...end modific 29 july 2005 */
+
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+PTEMP_SIT(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; 
+/*
+C     Set DW0
+*/
+	DW0 = rho_0 = calc_rho_0(TK - 273.15, patm_x);
+	VP = patm_x;
+	for (size_t j = 0; j < param_list.size(); j++)
+	{
+		int i = param_list[j];
+		calc_sit_param(sit_params[i], TK, TR);
+	}
+	calc_dielectrics(TK - 273.15, patm_x);
+	sit_A0 = A0;
+	OTEMP = TK;
+	OPRESS = patm_x;
+	return OK;
+}
+
+/* ---------------------------------------------------------------------- */
+void Phreeqc::
+sit_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 = sit_count_cations;
+			break;
+		case 1:
+			min = (int)s.size();
+			max = (int)s.size() + sit_count_neutrals;
+			break;
+		case 2:
+			min = 2*(int)s.size();
+			max = 2*(int)s.size() + sit_count_anions;
+			break;
+		}
+		for (int i = min; i < max; i++)
+		{
+			sit_IPRSNT[i] = FALSE;
+			sit_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;	
+				sit_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)
+				{
+					sit_M[i] = under(spec[i]->lm);
+				}
+			}
+		}
+	}
+	for (int i = 0; i < (int)sit_params.size(); i++)
+	{
+		int i0 = sit_params[i]->ispec[0];
+		int i1 = sit_params[i]->ispec[1];
+		if (sit_IPRSNT[i0] == FALSE || sit_IPRSNT[i1] == FALSE) continue;
+		param_list.push_back(i);
+	}
+}