pyEQL 1.4.0rc9__cp310-cp310-win_amd64.whl

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

@@ -0,0 +1,3673 @@
+//Note to encode in ANSI with NP++
+#include "Utils.h"
+#include "Phreeqc.h"
+#include "phqalloc.h"
+#include <stdarg.h>
+#include <assert.h>
+#include "Temperature.h"
+#include "cxxMix.h"
+#include "Exchange.h"
+#include "GasPhase.h"
+#include "Reaction.h"
+#include "PPassemblage.h"
+#include "SSassemblage.h"
+#include "cxxKinetics.h"
+#include "Solution.h"
+#include "Surface.h"
+
+#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
+#  define nullptr NULL
+#endif
+
+#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
+#  ifndef nullptr
+#    define nullptr NULL
+#  endif
+#endif
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+array_print(LDBLE * array_l, int row_count, int column_count,
+			int l_max_column_count)
+/* ---------------------------------------------------------------------- */
+{
+	int i, j, k;
+
+	for (i = 0; i < row_count; i++)
+	{
+		k = 0;
+		output_msg(sformatf("%d\n", i));
+		for (j = 0; j < column_count; j++)
+		{
+			if (k > 7)
+			{
+				output_msg(sformatf("\n"));
+				k = 0;
+			}
+			output_msg(sformatf("%11.2e",
+					   (double) array_l[i * l_max_column_count + j]));
+			k++;
+		}
+		if (k != 0)
+		{
+			output_msg(sformatf("\n"));
+		}
+		output_msg(sformatf("\n"));
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+set_pr_in_false(void)
+/* ---------------------------------------------------------------------- */
+{
+	// set pr_in to false for subsequent steps...
+	if (use.Get_pp_assemblage_in())
+	{
+		for (int i = 0; i < count_unknowns; i++)
+		{
+			if (x[i]->type == PP)
+				x[i]->phase->pr_in = false;
+		}
+	}
+	if (use.Get_gas_phase_ptr())
+	{
+		cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+		for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
+		{
+			cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[i]);
+			int k;
+			class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
+			if (phase_ptr)
+				phase_ptr->pr_in = false;
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_all(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print each block of results in sequence to file output
+ *   also print selected output to punch_file
+ *   Each routine is controlled by a variable in structure print.
+ *   print.all == FALSE will turn off all prints.
+ */
+	if (pr.all == FALSE)
+	{
+		set_pr_in_false();
+		return (OK);
+	}
+/*
+ *   Makes sorted list including all species for each valence state
+ */
+	if (pr.surface == TRUE || pr.exchange == TRUE || pr.species == TRUE)
+	{
+		species_list_sort();
+	}
+/*
+ *   Print results
+ */
+	s_h2o->lm = s_h2o->la;
+	print_using();
+	print_mix();
+	print_reaction();
+	print_kinetics();
+	print_user_print();
+	print_gas_phase();
+	print_pp_assemblage();
+	print_ss_assemblage();
+	print_surface();
+	print_exchange();
+	print_initial_solution_isotopes();
+	print_isotope_ratios();
+	print_isotope_alphas();
+	print_totals();
+	print_eh();
+	print_species();
+	print_alkalinity();
+	print_saturation_indices();
+	if (!pr.saturation_indices)
+		set_pr_in_false();
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_all(void)
+/* ---------------------------------------------------------------------- */
+{
+//#ifndef PHREEQ98		/* if not PHREEQ98 use the standard declaration */
+//	if (pr.hdf == FALSE && (punch.in == FALSE || pr.punch == FALSE) && user_graph->commands == NULL)
+//		return (OK);
+///*
+// *   Punch results
+// */
+//	if (state == TRANSPORT || state == PHAST || state == ADVECTION)
+//	{
+//		use.Get_kinetics_ptr() = kinetics_bsearch(use.Get_n_kinetics_user(), &i);
+//	}
+//	else if (use.Get_kinetics_in() != FALSE)
+//	{
+//		use.Get_kinetics_ptr() = kinetics_bsearch(-2, &i);
+//	}
+//#else /* if PHREEQ98 execute punch_user_graph first, that is, before punch.in and pr.punch is checked */
+	if (state == TRANSPORT || state == PHAST || state == ADVECTION)
+	{
+		use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user()));
+	}
+	else if (use.Get_kinetics_in() != FALSE)
+	{
+		use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, -2));
+	}
+#if defined PHREEQ98
+	if (pr.user_graph == TRUE)
+	{
+		punch_user_graph();
+	}
+#elif  defined MULTICHART
+	if (pr.user_graph == TRUE)
+	{
+			chart_handler.Punch_user_graph(this);
+	}
+#endif
+	//if (pr.hdf == FALSE && (punch.in == FALSE || pr.punch == FALSE))
+	if (pr.hdf == FALSE && (SelectedOutput_map.size() == 0 || pr.punch == FALSE))
+		return (OK);
+	std::map < int, SelectedOutput >::iterator so_it = SelectedOutput_map.begin();
+	for ( ; so_it != SelectedOutput_map.end(); so_it++)
+	{
+		current_selected_output = &(so_it->second);
+		if (pr.punch == FALSE ||
+			current_selected_output == NULL ||
+			!current_selected_output->Get_active() /* ||
+			current_selected_output->Get_punch_ostream() == NULL*/)
+			continue;
+		phrq_io->Set_punch_ostream(current_selected_output->Get_punch_ostream());
+
+		// UserPunch
+		std::map < int, UserPunch >::iterator up_it = UserPunch_map.find(current_selected_output->Get_n_user());
+		current_user_punch = up_it == UserPunch_map.end() ? NULL : &(up_it->second);
+		punch_identifiers();
+		punch_totals();
+		punch_molalities();
+		punch_activities();
+		punch_pp_assemblage();
+		punch_saturation_indices();
+		punch_gas_phase();
+		punch_kinetics();
+		punch_ss_assemblage();
+		punch_isotopes();
+		punch_calculate_values();
+		punch_user_punch();
+		/*
+		*   new line for punch_file
+		*/
+		if (current_selected_output->Get_new_line() && this->Get_output_newline())
+			punch_msg("\n");
+		this->Set_output_newline(true);
+
+		/*
+		*   signal end of row
+		*/
+		fpunchf_end_row("\n");
+		punch_flush();
+	}
+	current_selected_output = NULL;
+	current_user_punch = NULL;
+	phrq_io->Set_punch_ostream(NULL);
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_diffuse_layer(cxxSurfaceCharge *charge_ptr)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints total moles of each element in diffuse layer
+ *   Remove comment to print total moles of each species
+ */
+	LDBLE mass_water_surface, r, sum_surfs;
+	LDBLE molality, moles_excess, moles_surface, d;
+
+	if (use.Get_surface_ptr() == NULL)
+		return (OK);
+/*
+ *   Find position of component in surface charge data
+ */
+	int j;
+	for (j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != SURFACE_CB)
+			continue;
+		cxxSurfaceCharge * charge_ptr_search = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+		if (charge_ptr->Get_name() == charge_ptr_search->Get_name())
+		{
+			break;
+		}
+	}
+	if (j >= count_unknowns)
+	{
+		error_string = sformatf(
+				"In print_diffuse_layer: component not found, %s.",
+				charge_ptr->Get_name().c_str());
+		error_msg(error_string, STOP);
+	}
+/*
+ *   Loop through all surface components, calculate each H2O surface (diffuse layer),
+ *   H2O aq, and H2O bulk (diffuse layers plus aqueous).
+ */
+
+	if (mass_water_surfaces_x != 0)
+	{
+		d = 100 * charge_ptr->Get_mass_water() / mass_water_surfaces_x;
+	}
+	else
+	{
+		d = 0.0;
+	}
+	output_msg(sformatf(
+			   "\tWater in diffuse layer: %8.3e kg, %4.1f%% of total DDL-water.\n",
+			   (double) charge_ptr->Get_mass_water(), (double) d));
+	if (print_viscosity && d > 0)
+	{
+		cxxSurface * surf_ptr = use.Get_surface_ptr();
+		if (surf_ptr->Get_calc_viscosity())
+		{
+			viscosity(surf_ptr);
+			viscosity(nullptr);
+			if (d == 100)
+				output_msg(sformatf(
+					"\t\t      calculated viscosity: %7.5f mPa s.\n", (double)charge_ptr->Get_DDL_viscosity()));
+			else
+				output_msg(sformatf(
+					"\t\t      calculated viscosity: %7.5f mPa s for this DDL water. (%7.5f mPa s for total DDL-water.)\n", (double)charge_ptr->Get_DDL_viscosity(), (double)use.Get_surface_ptr()->Get_DDL_viscosity()));
+		}
+		else
+			output_msg(sformatf(
+				"\t\t      viscosity: %7.5f mPa s for DDL water.\n", (double)charge_ptr->Get_DDL_viscosity() * viscos));
+	}
+
+	if (use.Get_surface_ptr()->Get_debye_lengths() > 0 && d > 0)
+	{
+		sum_surfs = 0.0;
+		for (j = 0; j < count_unknowns; j++)
+		{
+			if (x[j]->type != SURFACE_CB)
+				continue;
+			cxxSurfaceCharge * charge_ptr_search = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			sum_surfs +=
+				charge_ptr_search->Get_specific_area() * charge_ptr_search->Get_grams();
+		}
+		r = 0.002 * mass_water_bulk_x / sum_surfs;
+		output_msg(sformatf(
+				   "\tRadius of total pore:   %8.3e m; of free pore: %8.3e m.\n",
+				   (double) r, (double) (r - use.Get_surface_ptr()->Get_thickness())));
+	}
+
+	if (debug_diffuse_layer == TRUE)
+	{
+		output_msg(sformatf(
+				   "\n\t\tDistribution of species in diffuse layer\n\n"));
+		output_msg(sformatf(
+				   "\n\tSpecies     \t    Moles   \tMoles excess\t      g\n"));
+	}
+	if ((mass_water_surface = charge_ptr->Get_mass_water()))
+	{
+		count_elts = 0;
+		paren_count = 0;
+		for (j = 0; j < (int)this->s_x.size(); j++)
+		{
+			if (s_x[j]->type > HPLUS)
+				continue;
+			molality = under(s_x[j]->lm);
+			moles_excess = mass_water_aq_x * molality * (charge_ptr->Get_g_map()[s_x[j]->z].Get_g() * s_x[j]->erm_ddl +
+				mass_water_surface / mass_water_aq_x * (s_x[j]->erm_ddl - 1));
+			moles_surface = mass_water_surface * molality + moles_excess;
+			if (debug_diffuse_layer == TRUE)
+			{
+				output_msg(sformatf("\t%-12s\t%12.3e\t%12.3e\t%12.3e\n",
+					s_x[j]->name, moles_surface, moles_excess,
+					charge_ptr->Get_g_map()[s_x[j]->z].Get_g()));
+			}
+			/*
+			 *   Accumulate elements in diffuse layer
+			 */
+			add_elt_list(s_x[j]->next_elt, moles_surface);
+		}
+		/*
+			Utilities::strcpy_safe(token, MAX_LENGTH, s_h2o->name);
+			ptr = &(token[0]);
+			get_elts_in_species (&ptr, mass_water_surface / gfw_water);
+			*/
+		elt_list_combine();
+		/*
+		 *   Print totals
+		 */
+		if (use.Get_surface_ptr()->Get_dl_type() != cxxSurface::DONNAN_DL)
+		{
+			output_msg(sformatf(
+				"\n\tTotal moles in diffuse layer (excluding water)\n\n"));
+		}
+		else
+		{
+			LDBLE exp_g = charge_ptr->Get_g_map()[1].Get_g() * mass_water_aq_x / ((1 - charge_ptr->Get_f_free()) * mass_water_surface) + 1;
+			LDBLE psi_DL = -log(exp_g) * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ;
+			if (use.Get_surface_ptr()->Get_correct_D())
+			{
+				output_msg(sformatf(
+					"\n\tTotal moles in diffuse layer (excluding water), Donnan corrected to match Poisson-Boltzmann."));
+				output_msg(sformatf(
+					"\n\tDonnan Layer potential, psi_DL = %10.3e V, for (1 - f_free) of DL water = %10.3e kg (f_free = %5.3f).\n\tBoltzmann factor, exp(-psi_DL * z * z_corr * F / RT) = %9.3e (= c_DL / c_free if z is +1)",
+					psi_DL, (1 - charge_ptr->Get_f_free()) * mass_water_surface, charge_ptr->Get_f_free(), exp_g));
+				output_msg(sformatf(
+					"\n\t\tThus: Moles of Na+ = (c_DL * (1 - f_free) + f_free) * c_free * kg DDL-water\n\n"));
+			}
+			else
+			{
+				output_msg(sformatf(
+					"\n\tTotal moles in diffuse layer (excluding water), Donnan calculation."));
+				output_msg(sformatf(
+					"\n\tDonnan Layer potential, psi_DL = %10.3e V.\n\tBoltzmann factor, exp(-psi_DL * F / RT) = %9.3e (= c_DL / c_free if z is +1).\n\n",
+					psi_DL, exp_g));
+			}
+		}
+		output_msg(sformatf("\tElement       \t     Moles\n"));
+		for (j = 0; j < count_elts; j++)
+		{
+			output_msg(sformatf("\t%-14s\t%12.4e\n",
+				elt_list[j].elt->name, (double)elt_list[j].coef));
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_eh(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints eh calculated from redox couples
+ *   Only calculates eh if two redox states of an element have mass balance
+ *   equations.
+ */
+	int i, j, k, first;
+	LDBLE pe, eh;
+	class master *master_ptr0, *master_ptr1;
+	char token[MAX_LENGTH];
+
+	if (pr.eh == FALSE || pr.all == FALSE)
+		return (OK);
+
+	tk_x = tc_x + 273.15;
+
+	first = TRUE;
+	for (i = 0; i < (int)master.size(); i++)
+	{
+		if (master[i]->in != TRUE)
+			continue;
+		if (master[i]->primary == TRUE)
+			continue;
+/*
+ *   Secondary master species has mass balance equation
+ */
+		master_ptr0 = master[i]->elt->primary;
+		for (k = i + 1; k < (int)master.size(); k++)
+		{
+			if (master[k]->in != TRUE)
+				continue;
+			master_ptr1 = master[k]->elt->primary;
+			if (master_ptr1 != master_ptr0)
+				break;
+/*
+ *  Another secondary master species of same element has mass balance equation
+ *  Rewrite equations to calculate pe
+ */
+			rewrite_master_to_secondary(master[k], master[i]);
+			trxn_swap("e-");
+/* debug
+			trxn_print();
+ */
+/*
+ *   Calculate pe, eh
+ */
+			pe = -k_calc(trxn.logk, tk_x, patm_x * PASCAL_PER_ATM);
+			for (j = 1; j < count_trxn; j++)
+			{
+				pe -= trxn.token[j].s->la * trxn.token[j].coef;
+			}
+			eh = ((LOG_10 * R_KJ_DEG_MOL * tk_x) / F_KJ_V_EQ) * pe;
+/*
+ *   Print heading
+ */
+			if (first == TRUE)
+			{
+				print_centered("Redox couples");
+				output_msg(sformatf("\t%-15s%12s%12s\n\n",
+						   "Redox couple", "pe", "Eh (volts)"));
+				first = FALSE;
+			}
+/*
+ *   Print result
+ */
+			Utilities::strcpy_safe(token, MAX_LENGTH, master[i]->elt->name);
+			Utilities::strcat_safe(token, MAX_LENGTH, "/");
+			Utilities::strcat_safe(token, MAX_LENGTH, master[k]->elt->name);
+			output_msg(sformatf("\t%-15s%12.4f%12.4f\n", token,
+					   (double) pe, (double) eh));
+		}
+	}
+	if (first == FALSE)
+		output_msg(sformatf("\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_exchange(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print moles of each exchange species
+ */
+	int i;
+	cxxExchange * exchange_ptr;
+	const char *name, *name1;
+	class master *master_ptr;
+	LDBLE dum, dum2;
+/*
+ *  Print exchange data
+ */
+	exchange_ptr = use.Get_exchange_ptr();
+	if (exchange_ptr == NULL || pr.exchange == FALSE || pr.all == FALSE)
+		return (OK);
+
+	if (state >= REACTION)
+	{
+		print_centered("Exchange composition");
+	}
+/*
+ *   Print list of species
+ */
+
+	s_h2o->lm = s_h2o->la;
+	name = s_hplus->secondary->elt->name;
+	for (i = 0; i < (int)species_list.size(); i++)
+	{
+/*
+ *   Get name of master species
+ */
+		if (species_list[i].s->type != EX)
+			continue;
+		if (species_list[i].master_s->secondary != NULL)
+		{
+			master_ptr = species_list[i].master_s->secondary;
+			name1 = species_list[i].master_s->secondary->elt->name;
+		}
+		else
+		{
+			master_ptr = species_list[i].master_s->primary;
+			name1 = species_list[i].master_s->primary->elt->name;
+		}
+/*
+ *   Check if new master species, print total molality
+ */
+		if (name1 != name)
+		{
+			name = name1;
+			output_msg(sformatf("%-14s%12.3e mol", name,
+					   (double) master_ptr->unknown->moles));
+			cxxExchange *exchange_ptr = (cxxExchange *) (use.Get_exchange_ptr());
+			if (master_ptr->unknown->exch_comp == NULL)
+			{		
+				error_string = sformatf("Exchange unknown has no exchange component for exchanger %s."
+					"\nIs the same name used for a SURFACE and an EXCHANGER?",
+					master_ptr->unknown->description);
+				error_msg(error_string, STOP);
+			}
+			const cxxExchComp *exchange_comp_ptr = exchange_ptr->Find_comp(master_ptr->unknown->exch_comp);
+			assert(exchange_comp_ptr);
+			if (exchange_comp_ptr->Get_phase_name().size() > 0)
+			{
+				output_msg(sformatf("\t[%g (mol %s)/(mol %s)]",
+					(double) exchange_comp_ptr->Get_phase_proportion(),
+					exchange_comp_ptr->Get_formula().c_str(),
+					exchange_comp_ptr->Get_phase_name().c_str()));
+			}
+			else if (exchange_comp_ptr->Get_rate_name().size() > 0)
+			{
+				output_msg(sformatf(
+						   "\t[%g (mol %s)/(mol kinetic reactant %s)]",
+						   (double) exchange_comp_ptr->Get_phase_proportion(),
+						   exchange_comp_ptr->Get_formula().c_str(),
+						   exchange_comp_ptr->Get_rate_name().c_str()));
+			}
+			output_msg(sformatf("\n\n"));
+			/* Heading for species */
+			output_msg(sformatf("\t%-15s%12s%12s%12s%10s\n", " ", " ",
+					   "Equiv-  ", "Equivalent", "Log "));
+			output_msg(sformatf("\t%-15s%12s%12s%12s%10s\n\n",
+					   "Species", "Moles  ", "alents  ", "Fraction", "Gamma"));
+		}
+/*
+ *   Print species data
+ */
+		if (master_ptr->total > 1.0e-16)
+		{
+			if (species_list[i].s->equiv != 0.0)
+			{
+				dum = fabs(species_list[i].s->equiv) / master_ptr->total;
+			}
+			else
+			{
+				if (species_list[i].master_s->z == 0)
+				{
+					dum = 1 / master_ptr->total;
+				}
+				else
+				{
+					dum = 1;
+				}
+			}
+			if (species_list[i].master_s->z != 0.0)
+			{
+				dum2 = fabs(species_list[i].master_s->z);
+			}
+			else
+			{
+				dum2 = 1;
+			}
+			output_msg(sformatf("\t%-15s%12.3e%12.3e%12.3e%10.3f\n",
+					   species_list[i].s->name,
+					   (double) species_list[i].s->moles,
+					   (double) (species_list[i].s->moles * dum2 *
+								 species_list[i].s->equiv),
+					   (double) (species_list[i].s->moles *
+								 dum /* / dum2 */ ),
+					   (double) (species_list[i].s->lg - log10(dum))));
+		}
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_gas_phase(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints gas phase composition if present
+ */
+	LDBLE lp, moles, initial_moles, delta_moles;
+	class rxn_token *rxn_ptr;
+	char info[MAX_LENGTH];
+	bool PR = false;
+
+	if (pr.gas_phase == FALSE || pr.all == FALSE)
+		return (OK);
+	if (use.Get_gas_phase_ptr() == NULL)
+		return (OK);
+
+	cxxGasPhase *gas_phase_ptr = use.Get_gas_phase_ptr();
+	if (gas_phase_ptr->Get_v_m() >= 0.01)
+		PR = true;
+	if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
+	{
+		if (gas_unknown == NULL)
+			return (OK);
+		if (gas_unknown->moles < 1e-12)
+		{
+			snprintf(info, sizeof(info), "Fixed-pressure gas phase %d dissolved completely",
+				   use.Get_n_gas_phase_user());
+			print_centered(info);
+			return (OK);
+		}
+		gas_phase_ptr->Set_total_moles(gas_unknown->moles);
+		gas_phase_ptr->Set_volume(gas_phase_ptr->Get_total_moles() * R_LITER_ATM * tk_x /
+			gas_phase_ptr->Get_total_p());
+		if (PR)
+			gas_phase_ptr->Set_volume(gas_phase_ptr->Get_v_m() * gas_unknown->moles);
+	}
+/*
+ *   Print heading
+ */
+	print_centered("Gas phase");
+	output_msg(sformatf("Total pressure: %5.2f      atmospheres",
+			   (double) gas_phase_ptr->Get_total_p()));
+	if (gas_phase_ptr->Get_total_p() >= MAX_P_NONLLNL && llnl_temp.size() == 0)
+		output_msg(" WARNING: Program limit.\n");
+	else if (PR)
+		output_msg("          (Peng-Robinson calculation)\n");
+	else
+		output_msg(" \n");
+	output_msg(sformatf("    Gas volume: %10.2e liters\n",
+			   (double) gas_phase_ptr->Get_volume()));
+	if(gas_phase_ptr->Get_total_moles() > 0)
+	{
+		if (PR)
+		{
+			output_msg(sformatf("  Molar volume: %10.2e liters/mole",
+				    (double) (gas_phase_ptr->Get_v_m())));
+		}
+		else
+		{
+			output_msg(sformatf("  Molar volume: %10.2e liters/mole",
+				(double) (gas_phase_ptr->Get_volume() / gas_phase_ptr->Get_total_moles())));
+		}
+	}
+	if (/*!numerical_fixed_volume && */((PR && gas_phase_ptr->Get_v_m() <= 0.016)))
+		output_msg(" WARNING: Program limit for Peng-Robinson.\n");
+	else
+		output_msg("\n");
+	if (PR)
+	output_msg(sformatf( "   P * Vm / RT: %8.5f  (Compressibility Factor Z) \n",
+			     (double) (gas_phase_ptr->Get_total_p() * gas_phase_ptr->Get_v_m() / (R_LITER_ATM * tk_x))));
+
+
+	output_msg(sformatf("\n%68s\n%78s\n", "Moles in gas",
+			   "----------------------------------"));
+	if (PR)
+		output_msg(sformatf( "%-11s%12s%12s%7s%12s%12s%12s\n\n", "Component",
+			   "log P", "P", "phi", "Initial", "Final", "Delta"));
+	else
+		output_msg(sformatf("%-18s%12s%12s%12s%12s%12s\n\n", "Component",
+			   "log P", "P", "Initial", "Final", "Delta"));
+
+	for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
+	{
+/*
+ *   Calculate partial pressure
+ */
+		cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[j]);
+		int k;
+		class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str(), &k, FALSE);
+		if (phase_ptr->in == TRUE)
+		{
+			lp = -phase_ptr->lk;
+			for (rxn_ptr =
+				 &phase_ptr->rxn_x.token[0] + 1;
+				 rxn_ptr->s != NULL; rxn_ptr++)
+			{
+				lp += rxn_ptr->s->la * rxn_ptr->coef;
+			}
+			lp -= phase_ptr->pr_si_f;
+			moles = phase_ptr->moles_x;
+		}
+		else
+		{
+			lp = -99.99;
+			moles = 0;
+			phase_ptr->p_soln_x = 0;
+		}
+/*
+ *   Print gas composition
+ */
+		if (state != TRANSPORT && state != PHAST)
+		{
+			initial_moles = gc_ptr->Get_moles();
+			delta_moles = phase_ptr->moles_x - gc_ptr->Get_moles();
+		}
+		else
+		{
+			initial_moles = gc_ptr->Get_initial_moles();
+			delta_moles = gc_ptr->Get_initial_moles() -
+				gc_ptr->Get_moles();
+		}
+		if (moles <= MIN_TOTAL)
+			moles = 0.0;
+		if (fabs(delta_moles) <= MIN_TOTAL)
+			delta_moles = 0.0;
+		if (PR)
+		{
+			output_msg(sformatf("%-11s%12.2f%12.3e%7.3f%12.3e%12.3e%12.3e\n",
+				   phase_ptr->name,
+				   (double) lp,
+				   (double) phase_ptr->p_soln_x,
+				   (double) phase_ptr->pr_phi,
+				   (double) initial_moles,
+				   (double) moles,
+				   (double) delta_moles));
+		}
+		else
+			output_msg(sformatf("%-18s%12.2f%12.3e%12.3e%12.3e%12.3e\n",
+				   phase_ptr->name,
+				   (double) lp,
+				   (double) phase_ptr->p_soln_x,
+				   (double) initial_moles,
+				   (double) moles,
+				   (double) delta_moles));
+		//if (!strcmp(phase_ptr->name, "H2O(g)") && phase_ptr->p_soln_x == 90)
+		//	output_msg("       WARNING: The pressure of H2O(g) is fixed to the program limit.\n");
+
+	}
+	output_msg("\n");
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_ss_assemblage(void)
+/* ---------------------------------------------------------------------- */
+{
+	/*
+	 *   Prints solid solution composition if present
+	 */
+	int i, j;
+	LDBLE delta_moles;
+	LDBLE nb, nc, xb, xb1, xb2, xb1moles, xb2moles;
+
+	if (pr.ss_assemblage == FALSE || pr.all == FALSE)
+		return (OK);
+	if (use.Get_ss_assemblage_ptr() == NULL)
+		return (OK);
+	/*
+	 *   Print heading
+	 */
+	print_centered("Solid solutions");
+	output_msg(sformatf("\n"));
+	output_msg(sformatf("%-15s  %22s  %11s  %11s  %11s\n\n",
+			   "Solid solution", "Component", "Moles", "Delta moles",
+			   "Mole fract"));
+	/*
+	 *   Print solid solutions
+	 */
+	std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+	for (j = 0; j < (int) ss_ptrs.size(); j++)
+	{
+		cxxSS * ss_ptr = ss_ptrs[j];
+		if (ss_ptr->Get_ss_in())
+		{
+			/* solid solution name, moles */
+			output_msg(sformatf("%-15s  %22s  %11.2e\n",
+					   ss_ptr->Get_name().c_str(), "  ",
+					   (double)  ss_ptr->Get_total_moles()));
+			/* component name, moles, delta moles, mole fraction */
+
+			for (i = 0; i < (int) ss_ptr->Get_ss_comps().size(); i++)
+			{
+				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+				if (state != TRANSPORT && state != PHAST)
+				{
+					delta_moles =
+						comp_ptr->Get_moles() -
+						comp_ptr->Get_initial_moles() -
+						comp_ptr->Get_delta();
+				}
+				else
+				{
+					delta_moles =
+						comp_ptr->Get_moles() -
+						comp_ptr->Get_init_moles();
+				}
+				output_msg(sformatf(
+						   "%15s  %22s  %11.2e  %11.2e  %11.2e\n", " ",
+						   comp_ptr->Get_name().c_str(),
+						   (double) comp_ptr->Get_moles(), (double) delta_moles,
+						   (double) (comp_ptr->Get_moles() /
+									 ss_ptr->Get_total_moles())));
+			}
+			if (ss_ptr->Get_miscibility())
+			{
+				cxxSScomp *comp0_ptr = &(ss_ptr->Get_ss_comps()[0]);
+				cxxSScomp *comp1_ptr = &(ss_ptr->Get_ss_comps()[1]);
+				nc = comp0_ptr->Get_moles();
+				nb = comp1_ptr->Get_moles();
+				xb = nb / (nb + nc);
+				xb1 = ss_ptr->Get_xb1();
+				xb2 = ss_ptr->Get_xb2();
+
+				if (xb > xb1 && xb < xb2)
+				{
+					xb2moles = (xb1 - 1) / xb1 * nb + nc;
+					xb2moles = xb2moles / ((xb1 - 1) / xb1 * xb2 + (1 - xb2));
+					xb1moles = (nb - xb2moles * xb2) / xb1;
+					output_msg(sformatf(
+							   "\n%14s  Solid solution is in miscibility gap\n",
+							   " "));
+					output_msg(sformatf(
+							   "%14s  End members in pct of %s\n\n", " ",
+							   comp1_ptr->Get_name().c_str()));
+					output_msg(sformatf("%22s  %11g pct  %11.2e\n",
+							   " ", (double) xb1, (double) xb1moles));
+					output_msg(sformatf("%22s  %11g pct  %11.2e\n",
+							   " ", (double) xb2, (double) xb2moles));
+				}
+			}
+		}
+		else
+		{
+			/* solid solution name, moles */
+			output_msg(sformatf("%-15s  %22s  %11.2e\n",
+					   ss_ptr->Get_name().c_str(), "  ",
+					   (double) 0.0));
+			/* component name, moles, delta moles, mole fraction */
+			for (i = 0; i < (int) ss_ptr->Get_ss_comps().size(); i++)
+			{
+				cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+				if (state != TRANSPORT && state != PHAST)
+				{
+					delta_moles =
+						comp_ptr->Get_moles() -
+						comp_ptr->Get_initial_moles() -
+						comp_ptr->Get_delta();
+				}
+				else
+				{
+					delta_moles =
+						comp_ptr->Get_moles() -
+						comp_ptr->Get_init_moles();
+				}
+				output_msg(sformatf(
+						   "%15s  %22s  %11.2e  %11.2e  %11.2e\n", " ",
+						   comp_ptr->Get_name().c_str(),
+						   (double) 0, (double) delta_moles, (double) 0));
+			}
+		}
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+print_reaction(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   prints irreversible reaction as defined and as
+ *   relative moles of each element and total amount
+ *   of reaction
+ */
+	cxxReaction *reaction_ptr;
+	if (pr.use == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state < REACTION || use.Get_reaction_in() == FALSE)
+		return (OK);
+	if (state == TRANSPORT && transport_step == 0)
+		return (OK);
+	reaction_ptr = use.Get_reaction_ptr();
+/*
+ *  Print amount of reaction
+ */
+	output_msg(sformatf("Reaction %d.\t%s\n\n", use.Get_n_reaction_user(),
+			   reaction_ptr->Get_description().c_str()));
+	output_msg(sformatf(
+			   "\t%11.3e moles of the following reaction have been added:\n\n",
+			   (double) step_x));
+/*
+ *  Print reaction
+ */
+	output_msg(sformatf("\t%-15s%10s\n", " ", "Relative"));
+	output_msg(sformatf("\t%-15s%10s\n\n", "Reactant", "moles"));
+	cxxNameDouble::const_iterator cit = reaction_ptr->Get_reactantList().begin();
+	for ( ; cit != reaction_ptr->Get_reactantList().end(); cit++)
+	{
+		output_msg(sformatf("\t%-15s%13.5f\n",
+				   cit->first.c_str(), (double) cit->second));
+	}
+	output_msg(sformatf("\n"));
+/*
+ *   Debug
+ */
+
+	output_msg(sformatf("\t%-15s%10s\n", " ", "Relative"));
+	output_msg(sformatf("\t%-15s%10s\n", "Element", "moles"));
+	cit = reaction_ptr->Get_elementList().begin();
+	for ( ; cit != reaction_ptr->Get_elementList().end(); cit++)
+	{
+		class element * elt_ptr = element_store(cit->first.c_str());
+		assert(elt_ptr);
+		output_msg(sformatf("\t%-15s%13.5f\n",
+				   elt_ptr->name,
+				   (double) cit->second));
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+print_kinetics(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   prints kinetic reaction,
+ *   should be called only on final kinetic step
+ */
+	LDBLE sim_time;
+	cxxKinetics *kinetics_ptr;
+	if (pr.kinetics == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state < REACTION)
+		return (OK);
+	kinetics_ptr = NULL;
+	if (use.Get_kinetics_in() == TRUE)
+	{
+		if (state == TRANSPORT || state == PHAST || state == ADVECTION)
+		{
+			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user());
+		}
+		else
+		{
+			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, -2);
+		}
+	}
+	if (kinetics_ptr == NULL)
+		return (OK);
+/*
+ *   determine time step
+ */
+	if (state == TRANSPORT || state == PHAST)
+	{
+		kin_time_x = timest;
+	}
+	else if (state == ADVECTION)
+	{
+		kin_time_x = advection_kin_time;
+	}
+	sim_time = 0.;
+	if (run_info.Get_run_cells())
+	{
+		sim_time = rate_sim_time;
+	}
+	else
+	{
+		if (incremental_reactions == TRUE)
+		{
+			if (!kinetics_ptr->Get_equalIncrements())
+			{
+				for (int i = 0; i < reaction_step; i++)
+				{
+					if (i < (int) kinetics_ptr->Get_steps().size())
+					{
+						sim_time += kinetics_ptr->Get_steps()[i];
+					}
+					else
+					{
+						sim_time +=	kinetics_ptr->Get_steps().back();
+					}
+				}
+			}
+			else
+			{
+				if (reaction_step > kinetics_ptr->Get_count())
+				{
+					sim_time = kinetics_ptr->Get_steps().front();
+				}
+				else
+				{
+					sim_time =
+						reaction_step * kinetics_ptr->Get_steps().front() /
+						((LDBLE) (kinetics_ptr->Get_count()));
+				}
+			}
+		}
+	}
+/*
+ *  Print amount of reaction
+ */
+	if (phast == FALSE)
+	{
+		output_msg(sformatf("Kinetics %d.\t%s\n\n",
+				   use.Get_n_kinetics_user(), kinetics_ptr->Get_description().c_str()));
+	}
+	else
+	{
+		output_msg(sformatf("Kinetics.\n\n"));
+	}
+/*
+ *  Print reaction
+ */
+	if (state == TRANSPORT)
+	{
+		output_msg(sformatf("\tTime:      %g seconds\n",
+				   (double) (initial_total_time + transport_step * timest)));
+		output_msg(sformatf("\tTime step: %g seconds\n\n",
+				   (double) kin_time_x));
+	}
+	else if (state == ADVECTION)
+	{
+		output_msg(sformatf("\tTime:      %g seconds\n",
+				   (double) (initial_total_time +
+							 advection_step * advection_kin_time)));
+		output_msg(sformatf("\tTime step: %g seconds\n\n",
+				   (double) kin_time_x));
+	}
+	else if (state == PHAST)
+	{
+		output_msg(sformatf("\tTime:      %g seconds\n",
+				   (double) rate_sim_time_end));
+		output_msg(sformatf("\tTime step: %g seconds\n\n",
+				   (double) kin_time_x));
+	}
+	else if (state == REACTION)
+	{
+		if (incremental_reactions == FALSE)
+		{
+			output_msg(sformatf("\tTime step: %g seconds\n\n",
+					   (double) kin_time_x));
+		}
+		else
+		{
+			output_msg(sformatf(
+					   "\tTime step: %g seconds  (Incremented time: %g seconds)\n\n",
+					   (double) kin_time_x, (double) sim_time));
+		}
+	}
+	output_msg(sformatf("\t%-15s%12s%12s   %-15s%12s\n\n",
+			   "Rate name", "Delta Moles", "Total Moles", "Reactant",
+			   "Coefficient"));
+	for (size_t i = 0; i < kinetics_ptr->Get_kinetics_comps().size(); i++)
+	{
+		cxxKineticsComp *kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[i]);
+		if (state != TRANSPORT && state != PHAST)
+		{
+			output_msg(sformatf("\t%-15s%12.3e%12.3e",
+					   kinetics_comp_ptr->Get_rate_name().c_str(),
+					   (double) -kinetics_comp_ptr->Get_moles(),
+					   (double) kinetics_comp_ptr->Get_m()));
+		}
+		else
+		{
+			output_msg(sformatf("\t%-15s%12.3e%12.3e",
+					   kinetics_comp_ptr->Get_rate_name().c_str(),
+					   (double) (kinetics_comp_ptr->Get_m() -
+								 kinetics_comp_ptr->Get_initial_moles()),
+					   (double) kinetics_comp_ptr->Get_m()));
+		}
+		cxxNameDouble::iterator it = kinetics_comp_ptr->Get_namecoef().begin();
+		for ( ; it != kinetics_comp_ptr->Get_namecoef().end(); it++)
+		{
+			std::string name = it->first;
+			LDBLE coef = it->second;
+			if (it == kinetics_comp_ptr->Get_namecoef().begin())
+			{
+				output_msg(sformatf("   %-15s%12g\n",
+						   name.c_str(),
+						   (double) coef));
+			}
+			else
+			{
+				output_msg(sformatf("\t%39s   %-15s%12g\n", " ",
+						    name.c_str(),
+						   (double) coef));
+			}
+		}
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+#ifdef SKIP
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_master_reactions(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Debugging print routine to test primary and secondary reactions
+ */
+	int i;
+	class rxn_token *next_token;
+
+	for (i = 0; i < (int)master.size(); i++)
+	{
+		output_msg(sformatf("%s\t%s\n\tPrimary reaction\n",
+				   master[i]->elt->name, master[i]->s->name));
+		next_token = master[i]->rxn_primary.token;
+		for (; next_token->s != NULL; next_token++)
+		{
+			output_msg(sformatf("\t\t%s\t%f\n", next_token->s->name,
+					   (double) next_token->coef));
+		}
+		output_msg(sformatf("\n\tSecondary reaction:\n"));
+		if (master[i]->rxn_secondary != NULL)
+		{
+			next_token = master[i]->rxn_secondary.token;
+			for (; next_token->s != NULL; next_token++)
+			{
+				output_msg(sformatf("\t\t%s\t%f\n",
+						   next_token->s->name, (double) next_token->coef));
+			}
+		}
+		output_msg(sformatf("\n\tRedox reaction:\n"));
+		if (*(master[i]->pe_rxn) != NULL)
+		{
+			next_token = (*(master[i]->pe_rxn))->token;
+			for (; next_token->s != NULL; next_token++)
+			{
+				output_msg(sformatf("\t\t%s\t%f\n",
+						   next_token->s->name, (double) next_token->coef));
+			}
+		}
+		output_msg(sformatf("\n"));
+	}
+	return (OK);
+}
+#endif
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+print_mix(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   prints definition of mixing, solution number and multiplier
+ */
+	cxxMix * mix_ptr;
+	cxxSolution *solution_ptr;
+
+	if (pr.use == FALSE || pr.all == FALSE)
+		return (OK);
+	if (use.Get_mix_in() == FALSE || state < REACTION)
+		return (OK);
+	if (state == TRANSPORT)
+	{
+		mix_ptr = Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user());
+	}
+	else
+	{
+		mix_ptr = Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user_orig());
+	}
+	if (mix_ptr == NULL)
+	{
+		mix_ptr = use.Get_mix_ptr();
+	}
+/*
+ *  Print mixture data
+ */
+	if (mix_ptr == NULL)
+	{
+		return (OK);
+
+	}
+	if (state == TRANSPORT)
+	{
+		output_msg(sformatf("Mixture %d.\t%s\n\n", use.Get_n_mix_user(),
+				   mix_ptr->Get_description().c_str()));
+	}
+	else
+	{
+		output_msg(sformatf("Mixture %d.\t%s\n\n", mix_ptr->Get_n_user(),
+				   mix_ptr->Get_description().c_str()));
+	}
+	std::map<int, LDBLE>::const_iterator cit;
+	for (cit = mix_ptr->Get_mixComps().begin(); cit != mix_ptr->Get_mixComps().end(); cit++)
+	{
+		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, cit->first);
+		if (solution_ptr == NULL)
+		{
+			input_error++;
+			return (ERROR);
+		}
+		output_msg(sformatf("\t%11.3e Solution %d\t%-55s\n",
+				   (double) cit->second,
+				   cit->first, solution_ptr->Get_description().c_str()));
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_saturation_indices(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints saturation indices of all applicable pure_phases
+ */
+	int i;
+	LDBLE si, iap;
+	LDBLE lk;
+	LDBLE la_eminus;
+	class rxn_token *rxn_ptr;
+	CReaction *reaction_ptr;
+	bool gas = true;
+
+	if (pr.saturation_indices == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state == INITIAL_SOLUTION)
+	{
+		iap = 0;
+		for (size_t tok = 1; tok < pe_x[default_pe_x].Get_tokens().size() - 1; tok++)
+		{
+			iap += pe_x[default_pe_x].Get_tokens()[tok].coef * pe_x[default_pe_x].Get_tokens()[tok].s->la;
+			/* fprintf(output,"\t%s\t%f\t%f\n", rxn_ptr->s->name, rxn_ptr->coef, rxn_ptr->s->la ); */
+		}
+		lk = k_calc(pe_x[default_pe_x].Get_logk(), tk_x, patm_x * PASCAL_PER_ATM);
+		la_eminus = lk + iap;
+		/* fprintf(output,"\t%s\t%f\n", "pe", si ); */
+	}
+	else
+	{
+		la_eminus = s_eminus->la;
+	}
+/* If a fixed pressure gas-phase disappeared, no PR for the SI's of gases... */
+	if (use.Get_gas_phase_ptr() != NULL)
+	{
+		cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
+		if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
+		{
+			if (gas_unknown == NULL || gas_unknown->moles < 1e-12)
+				gas = false;
+		}
+	}
+
+/*
+ *   Print heading
+ */
+	print_centered("Saturation indices");
+	output_msg(sformatf("  %-15s%9s%8s%9s%3d%4s%3d%4s\n\n", "Phase", "SI**",
+			   "log IAP", "log K(", int(tk_x), " K, ", int(floor(patm_x + 0.5)), " atm)"));
+
+	for (i = 0; i < (int)phases.size(); i++)
+	{
+		if (phases[i]->in == FALSE || phases[i]->type != SOLID)
+			continue;
+		/* check for solids and gases in equation */
+		if (phases[i]->replaced)
+			reaction_ptr = &phases[i]->rxn_s;
+		else
+			reaction_ptr = &phases[i]->rxn;
+/*
+ *   Print saturation index
+ */
+		reaction_ptr->logk[delta_v] = calc_delta_v(*reaction_ptr, true) -
+			 phases[i]->logk[vm0];
+		if (reaction_ptr->logk[delta_v])
+				mu_terms_in_logk = true;
+		lk = k_calc(reaction_ptr->logk, tk_x, patm_x * PASCAL_PER_ATM);
+		iap = 0.0;
+		for (rxn_ptr = &reaction_ptr->token[0] + 1; rxn_ptr->s != NULL;
+			 rxn_ptr++)
+		{
+			if (rxn_ptr->s != s_eminus)
+			{
+				iap += (rxn_ptr->s->lm + rxn_ptr->s->lg) * rxn_ptr->coef;
+			}
+			else
+			{
+				iap += la_eminus * rxn_ptr->coef;
+			}
+		}
+		si = -lk + iap;
+
+		output_msg(sformatf("  %-15s%7.2f  %8.2f%8.2f  %s",
+				   phases[i]->name, (double) si, (double) iap, (double) lk,
+				   phases[i]->formula));
+		if (gas && phases[i]->pr_in && phases[i]->pr_p)
+		{
+			if (phases[i]->moles_x || state == INITIAL_SOLUTION)
+			{
+				output_msg(sformatf("\t%s%5.1f%s%5.3f",
+					    " Pressure ", (double) phases[i]->pr_p, " atm, phi ", (double) phases[i]->pr_phi));
+			} else
+			{
+				for (int j = 0; j < count_unknowns; j++)
+				{
+					if (x[j]->type != PP)
+						continue;
+					if (!strcmp(x[j]->phase->name, phases[i]->name))
+					{
+						if (x[j]->moles)
+							output_msg(sformatf("\t%s%5.1f%s%5.3f",
+								" Pressure ", (double) phases[i]->pr_p, " atm, phi ", (double) phases[i]->pr_phi));
+						break;
+					}
+				}
+			}
+		}
+		phases[i]->pr_in = false;
+		output_msg("\n");
+	}
+	output_msg(sformatf("\n%s\n%s",
+		"**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.",
+		"  For ideal gases, phi = 1."));
+	output_msg("\n\n");
+
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_pp_assemblage(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints saturation indices and masses of pure_phases in pp_assemblage
+ */
+	int j, k;
+	LDBLE si, iap, lk;
+	char token[MAX_LENGTH];
+	class rxn_token *rxn_ptr;
+	class phase *phase_ptr;
+
+	if (pr.pp_assemblage == FALSE || pr.all == FALSE)
+		return (OK);
+	if (pure_phase_unknown == NULL)
+		return (OK);
+/*
+ *   Print heading
+ */
+	print_centered("Phase assemblage");
+	output_msg(sformatf("%73s\n", "Moles in assemblage"));
+	output_msg(sformatf("%-14s%8s%2s%7s  %11s", "Phase", "SI", "  ", "log IAP",
+			   "log K(T, P)"));
+	output_msg(sformatf("  %8s%12s%12s", " Initial", " Final",
+			   " Delta"));
+	output_msg("\n\n");
+
+	for (j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != PP)
+			continue;
+		//cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user());
+		//cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
+		cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr; // appt, is sometimes lost??
+/*
+ *   Print saturation index
+ */
+		iap = 0.0;
+		phase_ptr = x[j]->phase;
+		if (x[j]->phase->rxn_x.token.size() == 0 || phase_ptr->in == FALSE)
+		{
+			output_msg(sformatf("%-18s%23s", x[j]->phase->name,
+					   "Element not present."));
+		}
+		else
+		{
+			phase_ptr = x[j]->phase;
+			phase_ptr->rxn.logk[delta_v] = calc_delta_v(*&phase_ptr->rxn, true) -
+				phase_ptr->logk[vm0];
+			if (phase_ptr->rxn.logk[delta_v])
+				mu_terms_in_logk = true;
+			lk = k_calc(phase_ptr->rxn.logk, tk_x, patm_x * PASCAL_PER_ATM);
+			for (rxn_ptr = &phase_ptr->rxn.token[0] + 1; rxn_ptr->s != NULL;
+				 rxn_ptr++)
+			{
+				if (rxn_ptr->s != s_eminus)
+				{
+					iap += (rxn_ptr->s->lm + rxn_ptr->s->lg) * rxn_ptr->coef;
+				}
+				else
+				{
+					iap += s_eminus->la * rxn_ptr->coef;
+				}
+			}
+			si = -lk + iap;
+			/*
+			   for (rxn_ptr = x[j]->phase->rxn_x.token + 1; rxn_ptr->s != NULL; rxn_ptr++) {
+			   iap += rxn_ptr->s->la * rxn_ptr->coef;
+			   }
+			   si = -x[j]->phase->lk + iap;
+			   output_msg(OUTPUT_MESSAGE,"\t%-15s%7.2f%8.2f%8.2f", x[j]->phase->name, (double) si, (double) iap, (double) x[j]->phase->lk);
+			 */
+			output_msg(sformatf("%-14s%8.2f  %7.2f  %8.2f",
+					   x[j]->phase->name, (double) si, (double) iap, (double) lk));
+		}
+/*
+ *   Print pure phase assemblage data
+ */
+		if (x[j]->moles < 0.0)
+			x[j]->moles = 0.0;
+		if (state != TRANSPORT && state != PHAST)
+		{
+			snprintf(token, sizeof(token), "  %11.3e %11.3e %11.3e",
+					(double) (comp_ptr->Get_moles() +
+							  comp_ptr->Get_delta()), (double) x[j]->moles,
+					(double) (x[j]->moles - comp_ptr->Get_moles() -
+							  comp_ptr->Get_delta()));
+		}
+		else
+		{
+			snprintf(token, sizeof(token), " %11.3e %11.3e %11.3e",
+					(double) comp_ptr->Get_initial_moles(),
+					(double) x[j]->moles,
+					(double) (x[j]->moles - comp_ptr->Get_initial_moles()));
+		}
+		if (x[j]->moles <= 0.0)
+		{
+			for (k = 0; k < 11; k++)
+			{
+				token[13 + k] = ' ';
+			}
+		}
+		if (comp_ptr->Get_add_formula().size() == 0)
+		{
+			output_msg(sformatf("%37s\n", token));
+		}
+		else
+		{
+			output_msg(sformatf("\n	 %-18s%-15s%36s\n",
+					   comp_ptr->Get_add_formula().c_str(), " is reactant", token));
+		}
+	}
+	output_msg("\n");
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_species(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints description of solution, uses array species_list for
+ *   order of aqueous species.
+ */
+	int i;
+	const char *name, *name1;
+	class master *master_ptr;
+	LDBLE min;
+	LDBLE lm;
+
+	if (pr.species == FALSE || pr.all == FALSE)
+		return (OK);
+	min = -1000;
+	print_centered("Distribution of species");
+/*
+ *   Heading for species
+ */
+	if (pitzer_model == TRUE)
+	{
+		if (ICON == TRUE)
+		{
+			output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes"));
+			output_msg(sformatf("%40s%10s%10s%10s%10s\n",
+					   "MacInnes", "Log", "Log", "Log", "mole V"));
+		}
+		else
+		{
+			output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled"));
+			output_msg(sformatf("%40s%10s%10s%10s%10s\n",
+					   "Unscaled", "Log", "Log", "Log", "mole V"));
+		}
+	}
+	else
+	{
+		output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V"));
+	}
+#ifdef NO_UTF8_ENCODING
+	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species",
+			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol"));
+#else
+	output_msg(sformatf("   %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species",
+			   "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol"));
+#endif
+/*
+ *   Print list of species
+ */
+	s_h2o->lm = s_h2o->la;
+	name = s_hplus->secondary->elt->name;
+	for (i = 0; i < (int)species_list.size(); i++)
+	{
+/*
+ *   Get name of master species
+ */
+		if (species_list[i].s->type == EX)
+			continue;
+		if (species_list[i].s->type == SURF)
+			continue;
+		if (species_list[i].master_s->secondary != NULL)
+		{
+			master_ptr = species_list[i].master_s->secondary;
+			name1 = species_list[i].master_s->secondary->elt->name;
+		}
+		else
+		{
+			master_ptr = species_list[i].master_s->primary;
+			name1 = species_list[i].master_s->primary->elt->name;
+		}
+/*
+ *   Check if new master species, print total molality
+ */
+		if (name1 != name)
+		{
+			name = name1;
+			output_msg(sformatf("%-11s%12.3e\n", name,
+					   (double) (master_ptr->total / mass_water_aq_x)));
+			min = censor * master_ptr->total / mass_water_aq_x;
+			if (min > 0)
+			{
+				min = log10(min);
+			}
+			else
+			{
+				min = -1000.;
+			}
+		}
+/*
+ *   Print species data
+ */
+		if (species_list[i].s->lm > min)
+		{
+			if (species_list[i].s == s_h2o)
+			{
+				lm = log10(s_h2o->moles / mass_water_aq_x);
+			}
+			else
+			{
+				lm = species_list[i].s->lm;
+			}
+			output_msg(sformatf(
+					   "   %-13s%12.3e%12.3e%10.3f%10.3f%10.3f",
+					   species_list[i].s->name,
+					   (double) ((species_list[i].s->moles) /
+								 mass_water_aq_x),
+					   (double) under(species_list[i].s->lm +
+									  species_list[i].s->lg), (double) lm,
+					   (double) (species_list[i].s->lm +
+								 species_list[i].s->lg),
+					   (double) species_list[i].s->lg));
+			//if (species_list[i].s->logk[vm_tc] || !strcmp(species_list[i].s->name, "H+"))
+			if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus)
+				output_msg(sformatf("%10.2f\n",
+					   (double) species_list[i].s->logk[vm_tc]));
+			else
+				output_msg(sformatf("     (0)  \n"));
+		}
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_surface(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints description of surface, including charge and potential,
+ *   grams and specific area, moles of each species on surface sites,
+ *   and description of diffuse layer if applicable.
+ */
+	cxxSurface *surface_ptr;
+	std::string name, token;
+	class master *master_ptr;
+	LDBLE molfrac, charge;
+/*
+ *  Print surface speciation
+ */
+	surface_ptr = use.Get_surface_ptr();
+	if (surface_ptr == NULL || pr.surface == FALSE || pr.all == FALSE)
+		return (OK);
+	if (surface_ptr->Get_type() == cxxSurface::CD_MUSIC)
+		return (print_surface_cd_music());
+
+	if (state >= REACTION)
+	{
+		print_centered("Surface composition");
+	}
+/*
+ *   Print list of species
+ */
+
+	s_h2o->lm = s_h2o->la;
+	if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL)
+	{
+		output_msg(sformatf("%-14s\n", "Diffuse Double Layer Surface-Complexation Model\n"));
+	}
+	else if (use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
+	{
+		output_msg(sformatf("%-14s\n", "Constant Capacitance Surface-Complexation Model\n"));
+	}
+	for (int j = 0; j < count_unknowns; j++)
+	{
+		/*if (use.Get_surface_ptr()->edl == TRUE) { */
+		if (use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
+		{
+			if (x[j]->type != SURFACE_CB)
+				continue;
+			name = x[j]->master[0]->elt->name;
+			Utilities::replace("_psi", "", name);
+		}
+		else
+		{
+			if (x[j]->type != SURFACE)
+				continue;
+			token = x[j]->master[0]->elt->name;
+			Utilities::replace("_", " ", token);
+			std::string::iterator b = token.begin();
+			std::string::iterator e = token.end();
+			CParser::copy_token(name, b, e);
+		}
+		output_msg(sformatf("%-14s\n", name.c_str()));
+/*
+ *   Description of surface
+ */
+		if (dl_type_x != cxxSurface::NO_DL)
+		{
+			output_msg(sformatf(
+					   "\t%11.3e  Surface + diffuse layer charge, eq\n",
+					   (double) x[j]->f));
+		}
+		/*if (use.Get_surface_ptr()->edl == TRUE && diffuse_layer_x == FALSE) { */
+		if ((use.Get_surface_ptr()->Get_type() == cxxSurface::DDL || use.Get_surface_ptr()->Get_type() == cxxSurface::CCM) && dl_type_x == cxxSurface::NO_DL)
+		{
+			charge = x[j]->f;
+		}
+		else
+		{
+			charge = calc_surface_charge(name.c_str());
+		}
+		output_msg(sformatf("\t%11.3e  Surface charge, eq\n",
+				   (double) charge));
+		if (x[j]->type == SURFACE_CB)
+		{
+			cxxSurfaceCharge * charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+			if ((charge_ptr->Get_specific_area() *
+				 charge_ptr->Get_grams()) > 0)
+			{
+#ifdef NO_UTF8_ENCODING
+				output_msg(sformatf("\t%11.3e  sigma, C/m2\n",
+#else
+				output_msg(sformatf("\t%11.3e  sigma, C/m²\n",
+#endif
+						   (double) (charge * F_C_MOL /
+									 (charge_ptr->Get_specific_area() *
+									  charge_ptr->Get_grams()))));
+			}
+			else
+			{
+#ifdef NO_UTF8_ENCODING
+				output_msg(sformatf("\tundefined  sigma, C/m2\n"));
+#else
+				output_msg(sformatf("\tundefined  sigma, C/m²\n"));
+#endif
+			}
+			if (use.Get_surface_ptr()->Get_type() == cxxSurface::CCM)
+			{			
+				output_msg(sformatf("\t%11.3e  capacitance, F/m^2\n",
+					   (double) (charge_ptr->Get_capacitance0())));
+			}
+			output_msg(sformatf("\t%11.3e  psi, V\n",
+					   (double) (x[j]->master[0]->s->la * 2 * R_KJ_DEG_MOL *
+								 tk_x * LOG_10 / F_KJ_V_EQ)));
+			output_msg(sformatf("\t%11.3e  -F*psi/RT\n",
+					   (double) (x[j]->master[0]->s->la * (-2) * LOG_10)));
+			output_msg(sformatf("\t%11.3e  exp(-F*psi/RT)\n",
+					   exp(x[j]->master[0]->s->la * (-2) * LOG_10)));
+			cxxSurfaceComp * comp_ptr = surface_ptr->Find_comp(x[j]->surface_comp);
+			if (comp_ptr->Get_phase_name().size() > 0)
+			{
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  specific area, m2/mol %s\n",
+#else
+						   "\t%11.3e  specific area, m²/mol %s\n",
+#endif
+						   (double) charge_ptr->Get_specific_area(),
+						   comp_ptr->Get_phase_name().c_str()));
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  m2 for %11.3e moles of %s\n\n",
+#else
+						   "\t%11.3e  m² for %11.3e moles of %s\n\n",
+#endif
+						   (double) (charge_ptr->Get_grams() *
+									 charge_ptr->Get_specific_area()),
+						   (double) charge_ptr->Get_grams(),
+						   comp_ptr->Get_phase_name().c_str()));
+			}
+			else if (comp_ptr->Get_rate_name().size() > 0)
+			{
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  specific area, m2/mol %s\n",
+#else
+						   "\t%11.3e  specific area, m²/mol %s\n",
+#endif
+						   (double) charge_ptr->Get_specific_area(),
+						   comp_ptr->Get_rate_name().c_str()));
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  m2 for %11.3e moles of %s\n\n",
+#else
+						   "\t%11.3e  m² for %11.3e moles of %s\n\n",
+#endif
+						   (double) (charge_ptr->Get_grams() *
+									 charge_ptr->Get_specific_area()),
+						   (double) charge_ptr->Get_grams(),
+						   comp_ptr->Get_rate_name().c_str()));
+			}
+			else
+			{
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  specific area, m2/g\n",
+#else
+						   "\t%11.3e  specific area, m²/g\n",
+#endif
+						   (double) charge_ptr->Get_specific_area()));
+#ifdef NO_UTF8_ENCODING
+				output_msg(sformatf("\t%11.3e  m2 for %11.3e g\n\n",
+#else
+				output_msg(sformatf("\t%11.3e  m² for %11.3e g\n\n",
+#endif
+						   (double) (charge_ptr->Get_specific_area() *
+									 charge_ptr->Get_grams()),
+						   (double) charge_ptr->Get_grams()));
+			}
+			if (dl_type_x != cxxSurface::NO_DL)
+				print_diffuse_layer(charge_ptr);
+			output_msg(sformatf("\n"));
+/*
+ *   Heading for species
+ */
+			for (int k = j - 1; k < count_unknowns; k++)
+			{
+				if (x[k]->type != SURFACE)
+					continue;
+				if (x[j] != x[k]->potential_unknown)
+					continue;
+				master_ptr = x[k]->master[0];
+				output_msg(sformatf("%-14s\n",
+						   x[k]->master[0]->elt->name));
+				output_msg(sformatf("\t%11.3e  moles",
+						   (double) x[k]->moles));
+				cxxSurfaceComp * comp_k_ptr = surface_ptr->Find_comp(x[k]->surface_comp);
+				if (comp_k_ptr->Get_phase_name().size() > 0)
+				{
+					output_msg(sformatf("\t[%g mol/(mol %s)]\n",
+							   (double) comp_k_ptr->Get_phase_proportion(),
+							   comp_k_ptr->Get_phase_name().c_str()));
+				}
+				else if (comp_k_ptr->Get_rate_name().size() > 0)
+				{
+					output_msg(sformatf(
+							   "\t[%g mol/(mol kinetic reactant %s)]\n",
+							   (double) comp_k_ptr->Get_phase_proportion(),
+							   comp_k_ptr->Get_rate_name().c_str()));
+				}
+				else
+				{
+					output_msg(sformatf("\n"));
+				}
+				output_msg(sformatf("\t%-15s%12s%12s%12s%12s\n", " ",
+						   " ", "Mole", " ", "Log"));
+				output_msg(sformatf("\t%-15s%12s%12s%12s%12s\n\n",
+						   "Species", "Moles", "Fraction", "Molality",
+						   "Molality"));
+				for (int i = 0; i < (int)species_list.size(); i++)
+				{
+					if (species_list[i].master_s != master_ptr->s)
+						continue;
+/*
+ *   Print species data
+ */
+					if (x[k]->moles >= MIN_RELATED_SURFACE)
+					{
+						molfrac =
+							(LDBLE) (species_list[i].s->moles) / x[k]->moles *
+							species_list[i].s->equiv;
+					}
+					else
+					{
+						molfrac = 0.0;
+					}
+					output_msg(sformatf(
+							   "\t%-15s%12.3e%12.3f%12.3e%12.3f\n",
+							   species_list[i].s->name,
+							   (double) species_list[i].s->moles,
+							   (double) molfrac,
+							   (double) (species_list[i].s->moles /
+										 mass_water_aq_x),
+							   log10(species_list[i].s->moles /
+									 mass_water_aq_x)));
+				}
+				output_msg(sformatf("\n"));
+			}
+		}
+		else
+		{
+			int k = j;
+			master_ptr = x[k]->master[0];
+			output_msg(sformatf("%-14s\n", x[k]->master[0]->elt->name));
+			output_msg(sformatf("\t%11.3e  moles\n",
+					   (double) x[k]->moles));
+			output_msg(sformatf("\t%-15s%12s%12s%12s%12s\n", " ", " ",
+					   "Mole", " ", "Log"));
+			output_msg(sformatf("\t%-15s%12s%12s%12s%12s\n\n",
+					   "Species", "Moles", "Fraction", "Molality",
+					   "Molality"));
+			for (int i = 0; i < (int)species_list.size(); i++)
+			{
+				if (species_list[i].master_s != master_ptr->s)
+					continue;
+/*
+ *   Print species data
+ */
+				if (x[k]->moles >= MIN_RELATED_SURFACE)
+				{
+					molfrac =
+						(double) (species_list[i].s->moles) / x[k]->moles *
+						species_list[i].s->equiv;
+				}
+				else
+				{
+					molfrac = 0.0;
+				}
+				output_msg(sformatf(
+						   "\t%-15s%12.3e%12.3f%12.3e%12.3f\n",
+						   species_list[i].s->name,
+						   (double) species_list[i].s->moles,
+						   (double) molfrac,
+						   (double) (species_list[i].s->moles /
+									 mass_water_aq_x),
+						   log10(species_list[i].s->moles / mass_water_aq_x)));
+			}
+			output_msg(sformatf("\n"));
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_surface_cd_music(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints description of cd music surfaces, including charge and potential,
+ *   grams and specific area, moles of each species on surface sites,
+ *   and description of diffuse layer if applicable.
+ */
+	cxxSurface *surface_ptr;
+	std::string name;
+	class master *master_ptr, *master_ptr0, *master_ptr1, *master_ptr2;
+	class unknown *unknown_ptr0, *unknown_ptr1, *unknown_ptr2;
+	LDBLE molfrac, charge0, charge1, charge2, sum;
+/*
+ *  Print surface speciation
+ */
+	surface_ptr = use.Get_surface_ptr();
+	if (surface_ptr == NULL || pr.surface == FALSE || pr.all == FALSE)
+		return (OK);
+
+	if (state >= REACTION)
+	{
+		print_centered("Surface composition");
+	}
+/*
+ *   Print list of species
+ */
+
+	s_h2o->lm = s_h2o->la;
+	for (int j = 0; j < count_unknowns; j++)
+	{
+		if (x[j]->type != SURFACE_CB)
+			continue;
+		name = x[j]->master[0]->elt->name;
+		Utilities::replace("_psi", "", name);
+		output_msg(sformatf("%-14s\n", name.c_str()));
+		cxxSurfaceCharge * charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
+/*
+ *   Description of surface
+ */
+		if (dl_type_x != cxxSurface::NO_DL)
+		{
+			output_msg(sformatf("\t%11.3e  Surface + diffuse layer charge, eq\n\n",
+				(double)(x[(size_t)j + 2]->f + (charge_ptr->Get_sigma0() + charge_ptr->Get_sigma1()) * (charge_ptr->Get_specific_area() * charge_ptr->Get_grams()) / F_C_MOL)));
+		}
+		master_ptr0 =
+			surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI);
+		master_ptr1 =
+			surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI1);
+		master_ptr2 =
+			surface_get_psi_master(charge_ptr->Get_name().c_str(), SURF_PSI2);
+		unknown_ptr0 = x[master_ptr0->unknown->number];
+		unknown_ptr1 = x[master_ptr1->unknown->number];
+		unknown_ptr2 = x[master_ptr2->unknown->number];
+
+		charge0 = unknown_ptr0->f;
+		charge1 = unknown_ptr1->f;
+		if (dl_type_x != cxxSurface::NO_DL)
+		{
+			charge2 =
+				charge_ptr->Get_sigma2() *
+				(charge_ptr->Get_specific_area() *
+				 charge_ptr->Get_grams()) / F_C_MOL;
+		}
+		else
+		{
+			charge2 = unknown_ptr2->f;
+		}
+		sum = 0;
+		for (size_t k = 0; k < x[j]->comp_unknowns.size(); k++)
+		{
+			sum +=
+				x[j]->comp_unknowns[k]->moles *
+				x[j]->comp_unknowns[k]->master[0]->s->z;
+		}
+		output_msg(sformatf("\t%11.3e  Surface charge, plane 0, eq\n",
+				   (double) (charge0 + sum)));
+		output_msg(sformatf("\t%11.3e  Surface charge, plane 1, eq\n",
+				   (double) charge1));
+		output_msg(sformatf("\t%11.3e  Surface charge, plane 2, eq\n",
+				   (double) charge2));
+		output_msg(sformatf(
+				   "\t%11.3e  Sum of surface charge, all planes, eq\n\n",
+				   (double) (charge0 + sum + charge1 + charge2)));
+		if (x[j]->type == SURFACE_CB)
+		{
+			if ((charge_ptr->Get_specific_area() *
+				 charge_ptr->Get_grams()) > 0)
+			{
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  sigma, plane 0, C/m2\n",
+#else
+						   "\t%11.3e  sigma, plane 0, C/m²\n",
+#endif
+						   (double) charge_ptr->Get_sigma0()));
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  sigma, plane 1, C/m2\n",
+#else
+						   "\t%11.3e  sigma, plane 1, C/m²\n",
+#endif
+						   (double) charge_ptr->Get_sigma1()));
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  sigma, plane 2, C/m2\n",
+#else
+						   "\t%11.3e  sigma, plane 2, C/m²\n",
+#endif
+						   (double) charge_ptr->Get_sigma2()));
+				output_msg(sformatf(
+#ifdef NO_UTF8_ENCODING
+						   "\t%11.3e  sigma, diffuse layer, C/m2\n\n",
+#else
+						   "\t%11.3e  sigma, diffuse layer, C/m²\n\n",
+#endif
+						   (double) charge_ptr->Get_sigmaddl()));
+			}
+			else
+			{
+#ifdef NO_UTF8_ENCODING
+				output_msg(sformatf("\tundefined  sigma, C/m2\n"));
+#else
+				output_msg(sformatf("\tundefined  sigma, C/m²\n"));
+#endif
+			}
+			output_msg(sformatf("\t%11.3e  psi, plane 0, V\n",
+					   (double) (-master_ptr0->s->la * LOG_10 * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ)));
+			output_msg(sformatf("\t%11.3e  psi, plane 1, V\n",
+					   (double) (-master_ptr1->s->la * LOG_10 * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ)));
+			output_msg(sformatf("\t%11.3e  psi, plane 2, V\n\n",
+					   (double) (-master_ptr2->s->la * LOG_10 * R_KJ_DEG_MOL * tk_x / F_KJ_V_EQ)));
+			output_msg(sformatf("\t%11.3e  exp(-F*psi/RT), plane 0\n",
+					   (double) (exp(master_ptr0->s->la * LOG_10))));
+			output_msg(sformatf("\t%11.3e  exp(-F*psi/RT), plane 1\n",
+					   (double) (exp(master_ptr1->s->la * LOG_10))));
+			output_msg(sformatf(
+					   "\t%11.3e  exp(-F*psi/RT), plane 2\n\n",
+					   (double) (exp(master_ptr2->s->la * LOG_10))));
+
+			output_msg(sformatf("\t%11.3e  capacitance 0-1, F/m^2\n",
+					   (double) (charge_ptr->Get_capacitance0())));
+			output_msg(sformatf("\t%11.3e  capacitance 1-2, F/m^2\n",
+					   (double) (charge_ptr->Get_capacitance1())));
+			cxxSurfaceComp * comp_ptr = surface_ptr->Find_comp(x[j]->surface_comp);
+			if (comp_ptr->Get_phase_name().size() > 0)
+			{
+				output_msg(sformatf(
+						   "\t%11.3e  specific area, m^2/mol %s\n",
+						   (double) charge_ptr->Get_specific_area(),
+						   comp_ptr->Get_phase_name().c_str()));
+				output_msg(sformatf(
+						   "\t%11.3e  m^2 for %11.3e moles of %s\n\n",
+						   (double) (charge_ptr->Get_grams() *
+									 charge_ptr->Get_specific_area()),
+						   (double) charge_ptr->Get_grams(),
+						   comp_ptr->Get_phase_name().c_str()));
+			}
+			else if (comp_ptr->Get_rate_name().size() > 0)
+			{
+				output_msg(sformatf(
+						   "\t%11.3e  specific area, m^2/mol %s\n",
+						   (double) charge_ptr->Get_specific_area(),
+						   comp_ptr->Get_rate_name().c_str()));
+				output_msg(sformatf(
+						   "\t%11.3e  m^2 for %11.3e moles of %s\n\n",
+						   (double) (charge_ptr->Get_grams() *
+									 charge_ptr->Get_specific_area()),
+						   (double) charge_ptr->Get_grams(),
+						   comp_ptr->Get_rate_name().c_str()));
+			}
+			else
+			{
+				output_msg(sformatf(
+						   "\t%11.3e  specific area, m^2/g\n",
+						   (double) charge_ptr->Get_specific_area()));
+				output_msg(sformatf("\t%11.3e  m^2 for %11.3e g\n\n",
+						   (double) (charge_ptr->Get_specific_area() *
+									 charge_ptr->Get_grams()),
+						   (double) charge_ptr->Get_grams()));
+			}
+			if (dl_type_x != cxxSurface::NO_DL)
+				print_diffuse_layer(charge_ptr);
+			output_msg(sformatf("\n"));
+/*
+ *   Heading for species
+ */
+			for (int k = j - 1; k < count_unknowns; k++)
+			{
+				if (x[k]->type != SURFACE)
+					continue;
+				if (x[j] != x[k]->potential_unknown)
+					continue;
+				master_ptr = x[k]->master[0];
+				output_msg(sformatf("%-14s\n",
+						   x[k]->master[0]->elt->name));
+				output_msg(sformatf("\t%11.3e  moles",
+						   (double) x[k]->moles));
+				cxxSurfaceComp * comp_k_ptr = surface_ptr->Find_comp(x[k]->surface_comp);
+				if (comp_k_ptr->Get_phase_name().size() > 0)
+				{
+					output_msg(sformatf("\t[%g mol/(mol %s)]\n",
+							   (double) comp_k_ptr->Get_phase_proportion(),
+							   comp_k_ptr->Get_phase_name().c_str()));
+				}
+				else if (comp_k_ptr->Get_rate_name().size() > 0)
+				{
+					output_msg(sformatf(
+							   "\t[%g mol/(mol kinetic reactant %s)]\n",
+							   (double) comp_k_ptr->Get_phase_proportion(),
+							   comp_k_ptr->Get_rate_name().c_str()));
+				}
+				else
+				{
+					output_msg(sformatf("\n"));
+				}
+				output_msg(sformatf("\t%-20s%12s%12s%12s%12s\n", " ",
+						   " ", "Mole", " ", "Log"));
+				output_msg(sformatf("\t%-20s%12s%12s%12s%12s\n\n",
+						   "Species", "Moles", "Fraction", "Molality",
+						   "Molality"));
+				for (int i = 0; i < (int)species_list.size(); i++)
+				{
+					if (species_list[i].master_s != master_ptr->s)
+						continue;
+/*
+ *   Print species data
+ */
+					if (x[k]->moles >= MIN_RELATED_SURFACE)
+					{
+						molfrac =
+							(LDBLE) (species_list[i].s->moles) / x[k]->moles *
+							species_list[i].s->equiv;
+					}
+					else
+					{
+						molfrac = 0.0;
+					}
+					output_msg(sformatf(
+							   "\t%-20s%12.3e%12.3f%12.3e%12.3f\n",
+							   species_list[i].s->name,
+							   (double) species_list[i].s->moles,
+							   (double) molfrac,
+							   (double) (species_list[i].s->moles /
+										 mass_water_aq_x),
+							   log10(species_list[i].s->moles /
+									 mass_water_aq_x)));
+				}
+				output_msg(sformatf("\n"));
+			}
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_totals(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print total concentrations of elements, molality and moles.
+ */
+	int i, pure_water;
+	LDBLE dens;
+
+	if (pr.totals == FALSE || pr.all == FALSE)
+		return (OK);
+	print_centered("Solution composition");
+	pure_water = TRUE;
+	output_msg(sformatf("\t%-15s%12s%12s\n\n", "Elements", "Molality",
+			   "Moles"));
+	for (i = 0; i < count_unknowns; i++)
+	{
+		if (x[i] == alkalinity_unknown)
+		{
+			output_msg(sformatf("\t%-15s%12.3e%12.3e\n",
+					   "Alkalinity",
+					   (double) (x[i]->f / mass_water_aq_x),
+					   (double) x[i]->f));
+			pure_water = FALSE;
+		}
+		if (x[i] == ph_unknown)
+			continue;
+		if (x[i] == pe_unknown)
+			continue;
+		if (x[i] == charge_balance_unknown)
+		{
+			output_msg(sformatf("\t%-15s%12.3e%12.3e",
+					   x[i]->description,
+					   (double) (x[i]->sum / mass_water_aq_x),
+					   (double) x[i]->sum));
+			output_msg(sformatf("  Charge balance\n"));
+			pure_water = FALSE;
+			continue;
+		}
+		if (x[i]->type == SOLUTION_PHASE_BOUNDARY)
+		{
+			output_msg(sformatf("\t%-15s%12.3e%12.3e",
+					   x[i]->description,
+					   (double) (x[i]->sum / mass_water_aq_x),
+					   (double) x[i]->sum));
+			output_msg(sformatf("  Equilibrium with %s\n",
+					   x[i]->phase->name));
+			pure_water = FALSE;
+			continue;
+		}
+		if (x[i]->type == MB)
+		{
+			output_msg(sformatf("\t%-15s%12.3e%12.3e\n",
+					   x[i]->description,
+					   (double) (x[i]->sum / mass_water_aq_x),
+					   (double) x[i]->sum));
+			pure_water = FALSE;
+		}
+	}
+
+	if (pure_water == TRUE)
+	{
+		output_msg(sformatf("\t%-15s\n", "Pure water"));
+	}
+/*
+ *   Description of solution
+ */
+	output_msg(sformatf("\n"));
+	print_centered("Description of solution");
+/*
+ *   pH
+ */
+	output_msg(sformatf("%45s%7.3f    ", "pH  = ",
+			   (double) (-(s_hplus->la))));
+	if (ph_unknown == NULL)
+	{
+		output_msg(sformatf("\n"));
+	}
+	else if (ph_unknown == charge_balance_unknown)
+	{
+		output_msg(sformatf("  Charge balance\n"));
+	}
+	else if (ph_unknown->type == SOLUTION_PHASE_BOUNDARY)
+	{
+		output_msg(sformatf("  Equilibrium with %s\n",
+				   ph_unknown->phase->name));
+	}
+	else if (ph_unknown->type == ALK)
+	{
+		output_msg(sformatf("  Adjust alkalinity\n"));
+	}
+/*
+ *    pe
+ */
+	output_msg(sformatf("%45s%7.3f    ", "pe  = ",
+			   (double) (-(s_eminus->la))));
+	if (pe_unknown == NULL)
+	{
+		output_msg(sformatf("\n"));
+	}
+	else if (pe_unknown == charge_balance_unknown)
+	{
+		output_msg(sformatf("  Charge balance\n"));
+	}
+	else if (pe_unknown->type == SOLUTION_PHASE_BOUNDARY)
+	{
+		output_msg(sformatf("  Equilibrium with %s\n",
+				   pe_unknown->phase->name));
+	}
+	else if (pe_unknown->type == MH)
+	{
+		output_msg(sformatf("  Adjusted to redox equilibrium\n"));
+	}
+/*
+ *   Others
+ */
+	calc_SC();
+	if (SC > 0)
+	{
+		//output_msg(sformatf("%36s%i%7s%i\n",
+#ifdef NO_UTF8_ENCODING
+		output_msg(sformatf("%35s%3.0f%7s%i\n",
+				   "Specific Conductance (uS/cm, ", tc_x, "oC)  = ", (int) SC));
+#else
+		output_msg(sformatf("%36s%3.0f%7s%i\n",
+				   "Specific Conductance (µS/cm, ", tc_x, "°C)  = ", (int) SC));
+#endif
+	}
+/* VP: Density Start */
+	if (print_density)
+	{
+		dens = calc_dens();
+#ifdef NO_UTF8_ENCODING
+		output_msg(sformatf("%45s%9.5f", "Density (g/cm3)  = ",
+#else
+		output_msg(sformatf("%46s%9.5f", "Density (g/cm³)  = ",
+#endif
+			   (double) dens));
+		if (state == INITIAL_SOLUTION && use.Get_solution_ptr()->Get_initial_data()->Get_calc_density())
+		{
+			output_msg(sformatf(" (Iterated) "));
+		}		
+		if (dens > 1.999) output_msg(sformatf("%18s", " (Program limit)"));
+		output_msg(sformatf("\n"));
+		output_msg(sformatf("%45s%9.5f\n", "     Volume (L)  = ",
+			   (double) calc_solution_volume()));
+	}
+/* VP: Density End */
+//#ifdef NPP
+	if (print_viscosity)
+	{
+		viscosity(nullptr);
+		output_msg(sformatf("%45s%9.5f", "Viscosity (mPa s)  = ", (double) viscos));
+		if (tc_x > 200 && !pure_water) 
+		{
+#ifdef NO_UTF8_ENCODING
+			output_msg(sformatf("%18s\n",
+				   " (solute contributions limited to 200 oC)"));
+#else
+			output_msg(sformatf("%18s\n",
+				   " (solute contributions limited to 200 °C)"));
+#endif
+		}
+		else output_msg(sformatf("\n"));
+	}
+//#endif
+	output_msg(sformatf("%45s%7.3f\n", "Activity of water  = ",
+			   exp(s_h2o->la * LOG_10)));
+	output_msg(sformatf("%45s%11.3e\n", "Ionic strength (mol/kgw)  = ",
+			   (double) mu_x));
+	output_msg(sformatf("%45s%11.3e\n", "Mass of water (kg)  = ",
+			   (double) mass_water_aq_x));
+	if (alkalinity_unknown == NULL)
+	{
+		output_msg(sformatf("%45s%11.3e\n",
+				   "Total alkalinity (eq/kg)  = ",
+				   (double) (total_alkalinity / mass_water_aq_x)));
+	}
+	if (carbon_unknown == NULL && total_carbon)
+	{
+		output_msg(sformatf("%45s%11.3e\n",
+				   "Total carbon (mol/kg)  = ",
+				   (double) (total_carbon / mass_water_aq_x)));
+	}
+	if (total_co2)
+		output_msg(sformatf("%45s%11.3e\n", "Total CO2 (mol/kg)  = ",
+			   (double) (total_co2 / mass_water_aq_x)));
+#ifdef NO_UTF8_ENCODING
+	output_msg(sformatf("%45s%6.2f\n", "Temperature (oC)  = ",
+#else
+	output_msg(sformatf("%46s%6.2f\n", "Temperature (°C)  = ",
+#endif
+			   (double) tc_x));
+
+	if (patm_x != 1.0)
+	{
+		/* only print if different than default */
+		output_msg(sformatf("%45s%5.2f\n", "Pressure (atm)  = ",
+			(double) patm_x));
+	}
+
+	if (potV_x)
+	{
+		output_msg(sformatf("%45s%5.2f\n", "Electrical Potential (Volt)  = ",
+			(double)potV_x));
+	}
+
+	output_msg(sformatf("%45s%11.3e\n", "Electrical balance (eq)  = ",
+			   (double) cb_x));
+	output_msg(sformatf("%45s%6.2f\n",
+			   "Percent error, 100*(Cat-|An|)/(Cat+|An|)  = ",
+			   (double) (100 * cb_x / total_ions_x)));
+	if (iterations == overall_iterations)
+		output_msg(sformatf("%45s%3d\n", "Iterations  = ", iterations));
+	else
+		output_msg(sformatf("%45s%3d (%d overall)\n", "Iterations  = ", iterations, overall_iterations));
+	if (pitzer_model == TRUE || sit_model == TRUE)
+	{
+		if (always_full_pitzer == FALSE)
+		{
+			output_msg(sformatf("%45s%3d\n", "Gamma iterations  = ",
+				   gamma_iterations));
+		}
+		else
+		{
+			output_msg(sformatf("%45s%3d\n", "Gamma iterations  = ",
+				  iterations));
+		}
+		output_msg(sformatf("%45s%9.5f\n", "Osmotic coefficient  = ",
+				    (double) COSMOT));
+		if (print_density) output_msg(sformatf("%45s%9.5f\n", "Density of water  = ",
+				   (double) DW0));
+	}
+	output_msg(sformatf("%45s%e\n", "Total H  = ", (double) total_h_x));
+	output_msg(sformatf("%45s%e\n", "Total O  = ", (double) total_o_x));
+	output_msg(sformatf("\n"));
+
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_user_print(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print with user defined BASIC print routine
+ */
+	cxxKinetics *kinetics_ptr;
+
+	char l_command[] = "run";
+
+	if (pr.user_print == FALSE || pr.all == FALSE)
+		return (OK);
+	if (user_print->commands.size() == 0)
+		return (OK);
+	kinetics_ptr = NULL;
+	if (use.Get_kinetics_in() == TRUE)
+	{
+		kinetics_ptr = use.Get_kinetics_ptr();
+		if (state == TRANSPORT || state == PHAST || state == ADVECTION)
+		{
+			use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user()));
+		}
+		else
+		{
+			use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, -2));
+		}
+	}
+	print_centered("User print");
+	if (user_print->new_def == TRUE)
+	{
+		/*      basic_renumber(user_print->commands, &user_print->linebase, &user_print->varbase, &user_print->loopbase); */
+		if (basic_compile
+			(user_print->commands.c_str(), &user_print->linebase,
+			 &user_print->varbase, &user_print->loopbase) != 0)
+		{
+			error_msg("Fatal Basic error in USER_PRINT.", STOP);
+		}
+		user_print->new_def = FALSE;
+	}
+	if (basic_run
+		(l_command, user_print->linebase, user_print->varbase,
+		 user_print->loopbase) != 0)
+	{
+		error_msg("Fatal Basic error in USER_PRINT.", STOP);
+	}
+	if (this->output_newline) {
+		output_msg(sformatf("\n"));
+	}
+	this->Set_output_newline(true);
+	if (use.Get_kinetics_in() == TRUE)
+	{
+		use.Set_kinetics_ptr(kinetics_ptr);
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_using(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print entities used in calculation
+ */
+	cxxMix * mix_ptr;
+	cxxSolution *solution_ptr;
+
+	if (pr.use == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state < REACTION || phast == TRUE)
+		return (OK);
+/*
+ *   Mixture or Solution
+ */
+	if (use.Get_mix_in() == TRUE)
+	{
+		if (state == TRANSPORT)
+		{
+			mix_ptr = Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user());
+		}
+		else
+		{
+			mix_ptr = Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user_orig());
+		}
+		if (mix_ptr == NULL)
+		{
+			mix_ptr = use.Get_mix_ptr();
+		}
+		if (mix_ptr != NULL)
+		{
+			if (state == TRANSPORT)
+			{
+				output_msg(sformatf("Using mix %d.\t%s\n",
+						   use.Get_n_mix_user(), mix_ptr->Get_description().c_str()));
+			}
+			else
+			{
+				output_msg(sformatf("Using mix %d.\t%s\n",
+						   use.Get_n_mix_user_orig(), mix_ptr->Get_description().c_str()));
+			}
+
+		}
+	}
+	else
+	{
+		solution_ptr = Utilities::Rxn_find(Rxn_solution_map, use.Get_n_solution_user());
+		output_msg(sformatf("Using solution %d.\t%s\n",
+				   use.Get_n_solution_user(), solution_ptr->Get_description().c_str()));
+	}
+/*
+ *   Exchange and surface
+ */
+	if (use.Get_exchange_in())
+	{
+		cxxExchange *exchange_ptr = Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user());
+		output_msg(sformatf("Using exchange %d.\t%s\n",
+				   use.Get_n_exchange_user(), exchange_ptr->Get_description().c_str()));
+	}
+	if (use.Get_surface_in())
+	{
+		cxxSurface *surface_ptr = Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user());
+		output_msg(sformatf("Using surface %d.\t%s\n",
+				   use.Get_n_surface_user(), surface_ptr->Get_description().c_str()));
+	}
+	if (use.Get_pp_assemblage_in() == TRUE)
+	{
+		cxxPPassemblage * pp_assemblage_ptr = Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user());
+		output_msg(sformatf("Using pure phase assemblage %d.\t%s\n",
+				   use.Get_n_pp_assemblage_user(), pp_assemblage_ptr->Get_description().c_str()));
+	}
+	if (use.Get_ss_assemblage_in() == TRUE)
+	{
+		cxxSSassemblage * ss_assemblage_ptr = Utilities::Rxn_find(Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user());
+		output_msg(sformatf(
+				   "Using solid solution assemblage %d.\t%s\n",
+				   use.Get_n_ss_assemblage_user(),
+				   ss_assemblage_ptr->Get_description().c_str()));
+	}
+	if (use.Get_gas_phase_in())
+	{
+		cxxGasPhase * gas_phase_ptr = Utilities::Rxn_find(Rxn_gas_phase_map, use.Get_n_gas_phase_user());
+		output_msg(sformatf("Using gas phase %d.\t%s\n",
+				   use.Get_n_gas_phase_user(), gas_phase_ptr->Get_description().c_str()));
+	}
+	if (use.Get_temperature_in())
+	{
+		cxxTemperature *temperature_ptr = Utilities::Rxn_find(Rxn_temperature_map, use.Get_n_temperature_user());
+		output_msg(sformatf("Using temperature %d.\t%s\n",
+				   use.Get_n_temperature_user(), temperature_ptr->Get_description().c_str()));
+	}
+	if (use.Get_pressure_in())
+	{
+		cxxPressure *pressure_ptr = Utilities::Rxn_find(Rxn_pressure_map, use.Get_n_pressure_user());
+		output_msg(sformatf("Using pressure %d.\t%s\n",
+				   use.Get_n_pressure_user(), pressure_ptr->Get_description().c_str()));
+	}
+	if (use.Get_reaction_in())
+	{
+		if (state != TRANSPORT || transport_step > 0)
+		{
+			cxxReaction *reaction_ptr = Utilities::Rxn_find(Rxn_reaction_map, use.Get_n_reaction_user());
+			output_msg(sformatf("Using reaction %d.\t%s\n",
+					   use.Get_n_reaction_user(), reaction_ptr->Get_description().c_str()));
+		}
+	}
+	if (use.Get_kinetics_in())
+	{
+		cxxKinetics * kinetics_ptr;
+		if (state == TRANSPORT || state == PHAST || state == ADVECTION)
+		{
+			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user());
+		}
+		else
+		{
+			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, -2);
+		}
+		output_msg(sformatf("Using kinetics %d.\t%s\n",
+				   use.Get_n_kinetics_user(), kinetics_ptr->Get_description().c_str()));
+	}
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_gas_phase(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints selected gas phase data
+ */
+	//int i;
+	LDBLE p, total_moles, volume;
+	LDBLE moles;
+	bool PR = false;
+
+	//if (punch.count_gases <= 0)
+	if (current_selected_output->Get_gases().size() == 0)
+		return (OK);
+	p = 0.0;
+	total_moles = 0.0;
+	volume = 0.0;
+	cxxGasPhase * gas_phase_ptr = use.Get_gas_phase_ptr();
+
+	if (gas_unknown != NULL && use.Get_gas_phase_ptr() != NULL)
+	{
+		if (gas_phase_ptr->Get_v_m() >= 0.01)
+		{
+			PR = true;
+		}
+		if (gas_phase_ptr->Get_type() == cxxGasPhase::GP_PRESSURE)
+		{
+			if (gas_unknown->moles >= 1e-12)
+			{
+				gas_phase_ptr->Set_total_moles(gas_unknown->moles);
+				gas_phase_ptr->Set_volume(
+					gas_phase_ptr->Get_total_moles() * R_LITER_ATM * tk_x /
+					gas_phase_ptr->Get_total_p());
+				if (PR)
+				{
+					gas_phase_ptr->Set_volume(gas_phase_ptr->Get_v_m() * gas_unknown->moles);
+				}
+			}
+			else
+			{
+				gas_phase_ptr->Set_volume(0);
+			}
+		}
+		p = gas_phase_ptr->Get_total_p();
+		total_moles = gas_phase_ptr->Get_total_moles();
+		//volume = total_moles * R_LITER_ATM * tk_x / gas_phase_ptr->Get_total_p();
+ 		//if (gas_phase_ptr->Get_v_m() > 0.03)
+ 		//	volume = 0.03 * gas_phase_ptr->Get_total_moles();
+		volume = gas_phase_ptr->Get_volume();
+
+	}
+	if (!current_selected_output->Get_high_precision())
+	{
+		fpunchf("pressure", "%12.4e\t", (double) p);
+		fpunchf("total mol", "%12.4e\t", (double) total_moles);
+		fpunchf("volume", "%12.4e\t", (double) volume);
+	}
+	else
+	{
+		fpunchf("pressure", "%20.12e\t", (double) p);
+		fpunchf("total mol", "%20.12e\t", (double) total_moles);
+		fpunchf("volume", "%20.12e\t", (double) volume);
+	}
+	for (size_t i = 0; i < current_selected_output->Get_gases().size(); i++)
+	{
+		moles = 0.0;
+		if (gas_phase_ptr != NULL && current_selected_output->Get_gases()[i].second != NULL)
+		{
+			for (size_t j = 0; j < gas_phase_ptr->Get_gas_comps().size(); j++)
+			{
+				cxxGasComp *gc_ptr = &(gas_phase_ptr->Get_gas_comps()[j]);
+				int k;
+				class phase *phase_ptr = phase_bsearch(gc_ptr->Get_phase_name().c_str() , &k, FALSE);
+				if (phase_ptr != current_selected_output->Get_gases()[i].second)
+					continue;
+				moles = phase_ptr->moles_x;
+				if (moles <= MIN_TOTAL)
+					moles = 0.0;
+				break;
+			}
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("g_%s", current_selected_output->Get_gases()[i].first.c_str()), "%12.4e\t", (double) moles);
+		}
+		else
+		{
+			fpunchf(sformatf("g_%s", current_selected_output->Get_gases()[i].first.c_str()), "%20.12e\t",
+					(double) moles);
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_ss_assemblage(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints solid solution composition if present
+ */
+	//int j, k;
+	int found;
+	LDBLE moles;
+
+/*
+ *   Print solid solutions
+ */
+	for (size_t k = 0; k < current_selected_output->Get_s_s().size(); k++)
+	{
+		found = FALSE;
+		if (use.Get_ss_assemblage_ptr() != NULL)
+		{
+			std::vector<cxxSS *> ss_ptrs = use.Get_ss_assemblage_ptr()->Vectorize();
+			for (int j = 0; j < (int) ss_ptrs.size(); j++)
+			{
+				cxxSS * ss_ptr = ss_ptrs[j];
+				for (int i = 0; i < (int) ss_ptr->Get_ss_comps().size(); i++)
+				{
+					cxxSScomp *comp_ptr = &(ss_ptr->Get_ss_comps()[i]);
+
+					if (strcmp_nocase(current_selected_output->Get_s_s()[k].first.c_str(), comp_ptr->Get_name().c_str()) == 0)
+					{
+						if (ss_ptr->Get_ss_in())
+						{
+							moles =	comp_ptr->Get_moles();
+						}
+						else
+						{
+							moles = 0;
+						}
+						if (!current_selected_output->Get_high_precision())
+						{
+							fpunchf(sformatf("s_%s", current_selected_output->Get_s_s()[k].first.c_str()),
+									"%12.4e\t", (double) moles);
+						}
+						else
+						{
+							fpunchf(sformatf("s_%s", current_selected_output->Get_s_s()[k].first.c_str()),
+									"%20.12e\t", (double) moles);
+						}
+						found = TRUE;
+						break;
+					}
+				}
+				if (found == TRUE)
+					break;
+			}
+		}
+		if (found == FALSE)
+		{
+			if (!current_selected_output->Get_high_precision())
+			{
+				fpunchf(sformatf("s_%s", current_selected_output->Get_s_s()[k].first.c_str()), "%12.4e\t", (double) 0.0);
+			}
+			else
+			{
+				fpunchf(sformatf("s_%s", current_selected_output->Get_s_s()[k].first.c_str()), "%20.12e\t",
+						(double) 0.0);
+			}
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_totals(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print total concentrations of elements, molality and moles.
+ */
+	//int j;
+	LDBLE molality;
+
+	for (size_t j = 0; j < current_selected_output->Get_totals().size(); j++)
+	{
+		if (current_selected_output->Get_totals()[j].second == NULL)
+		{
+			molality = 0.0;
+		}
+		else if (((class master *) current_selected_output->Get_totals()[j].second)->primary == TRUE)
+		{
+			if (strncmp(current_selected_output->Get_totals()[j].first.c_str(), "Alkalinity", 20) == 0)
+			{
+				molality = total_alkalinity / mass_water_aq_x;
+			} else
+			{
+				molality = ((class master *) current_selected_output->Get_totals()[j].second)->total_primary / mass_water_aq_x;
+			}
+		}
+		else
+		{
+			molality = ((class master *) current_selected_output->Get_totals()[j].second)->total / mass_water_aq_x;
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("%s(mol/kgw)", current_selected_output->Get_totals()[j].first.c_str()),
+					"%12.4e\t", (double) molality);
+		}
+		else
+		{
+			fpunchf(sformatf("%s(mol/kgw)", current_selected_output->Get_totals()[j].first.c_str()),
+					"%20.12e\t", (double) molality);
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_molalities(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print concentrations of species (aq, ex, surf)
+ */
+	//int j;
+	LDBLE molality;
+
+	for (size_t j = 0; j < current_selected_output->Get_molalities().size(); j++)
+	{
+		molality = 0.0;
+		if (current_selected_output->Get_molalities()[j].second != NULL
+			&& ((class species *) current_selected_output->Get_molalities()[j].second)->in == TRUE)
+		{
+			molality = ((class species *) current_selected_output->Get_molalities()[j].second)->moles / mass_water_aq_x;
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("m_%s(mol/kgw)", current_selected_output->Get_molalities()[j].first.c_str()),
+					"%12.4e\t", (double) molality);
+		}
+		else
+		{
+			fpunchf(sformatf("m_%s(mol/kgw)", current_selected_output->Get_molalities()[j].first.c_str()),
+					"%20.12e\t", (double) molality);
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_activities(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print concentrations of species (aq, ex, surf)
+ */
+	//int j;
+	LDBLE la;
+
+	for (size_t j = 0; j < current_selected_output->Get_activities().size(); j++)
+	{
+		la = -999.999;
+		if (current_selected_output->Get_activities()[j].second != NULL
+			&& ((class species *) current_selected_output->Get_activities()[j].second)->in == TRUE)
+		{
+			/*la = punch.activities[j].s->lm + punch.activities[j].s->lg; */
+			la = log_activity(current_selected_output->Get_activities()[j].first.c_str());
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("la_%s", current_selected_output->Get_activities()[j].first.c_str()), "%12.4e\t",
+					(double) la);
+		}
+		else
+		{
+			fpunchf(sformatf("la_%s", current_selected_output->Get_activities()[j].first.c_str()),
+					"%20.12e\t", (double) la);
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_pp_assemblage(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints masses of selected pure_phases in pp_assemblage
+ */
+	//int i, j;
+	LDBLE moles, delta_moles;
+	for (size_t i = 0; i < current_selected_output->Get_pure_phases().size(); i++)
+	{
+		delta_moles = 0;
+		moles = 0.0;
+		if (current_selected_output->Get_pure_phases()[i].second != NULL)
+		{
+			for (int j = 0; j < count_unknowns; j++)
+			{
+				if (x.size() == 0 || x[j]->type != PP)
+					continue;
+				//cxxPPassemblageComp * comp_ptr = pp_assemblage_ptr->Find(x[j]->pp_assemblage_comp_name);
+				cxxPPassemblageComp * comp_ptr = (cxxPPassemblageComp * ) x[j]->pp_assemblage_comp_ptr;
+/*
+ *   Print pure phase assemblage data
+ */
+				if (current_selected_output->Get_pure_phases()[i].second != x[j]->phase)
+					continue;
+				if (state != TRANSPORT && state != PHAST)
+				{
+					moles = x[j]->moles;
+					delta_moles =
+						x[j]->moles - comp_ptr->Get_moles() -
+						comp_ptr->Get_delta();
+				}
+				else
+				{
+					moles = x[j]->moles;
+					delta_moles =
+						x[j]->moles - comp_ptr->Get_initial_moles();
+				}
+				break;
+			}
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(current_selected_output->Get_pure_phases()[i].first.c_str(), "%12.4e\t", (double) moles);
+			fpunchf(sformatf("d_%s", current_selected_output->Get_pure_phases()[i].first.c_str()), "%12.4e\t",
+					(double) delta_moles);
+		}
+		else
+		{
+			fpunchf(current_selected_output->Get_pure_phases()[i].first.c_str(), "%20.12e\t", (double) moles);
+			fpunchf(sformatf("d_%s", current_selected_output->Get_pure_phases()[i].first.c_str()),
+					"%20.12e\t", (double) delta_moles);
+		}
+	}
+	return (OK);
+}
+
+#define PHAST_NULL(x)	  (phast ? NULL : x)
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_identifiers(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   prints series of integers to identify simulation number,
+ *   state of calculations, reaction or transport step number,
+ *   and temp, ph, pe, and mass of water for each line
+ *   of selected output.
+ */
+	const char *sformat;
+	const char *dformat;
+	const char *gformat;
+	int i;
+	char token[MAX_LENGTH];
+
+	//if (punch.in == FALSE)
+	//	return (OK);
+	if (!current_selected_output->Get_high_precision())
+	{
+		sformat = "%12s\t";
+		dformat = "%12d\t";
+		gformat = "%12g\t";
+	}
+	else
+	{
+		sformat = "%20s\t";
+		dformat = "%20d\t";
+		gformat = "%20g\t";
+	}
+
+/*
+ *   simulation or simul_tr
+ */
+
+	if (current_selected_output->Get_sim())
+	{
+		if (state != TRANSPORT && state != PHAST)
+		{
+			fpunchf(PHAST_NULL("sim"), dformat, simulation);
+		}
+		else
+		{
+			fpunchf(PHAST_NULL("sim"), dformat, simul_tr);
+		}
+	}
+	if (current_selected_output->Get_state())
+	{
+		switch (state)
+		{
+		case 0:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "init");
+			break;
+		case 1:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_soln");
+			break;
+		case 2:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_exch");
+			break;
+		case 3:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_surf");
+			break;
+		case 4:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "i_gas");
+			break;
+		case 5:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "react");
+			break;
+		case 6:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "inverse");
+			break;
+		case 7:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "advect");
+			break;
+		case 8:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "transp");
+			break;
+		default:
+			 Utilities::strcpy_safe(token, MAX_LENGTH, "unknown");
+			break;
+		}
+		fpunchf(PHAST_NULL("state"), sformat, token);
+
+	}
+/*
+ *   solution number or cell number and time
+ */
+	if (current_selected_output->Get_soln())
+	{
+		if (state == TRANSPORT || state == PHAST)
+		{
+			fpunchf(PHAST_NULL("soln"), dformat, cell);
+		}
+		else if (state == ADVECTION)
+		{
+			fpunchf(PHAST_NULL("soln"), dformat, use.Get_n_solution_user());
+		}
+		else if (state < REACTION)
+		{
+			fpunchf(PHAST_NULL("soln"), dformat, use.Get_solution_ptr()->Get_n_user());
+		}
+		else
+		{
+			if (use.Get_mix_in() == TRUE)
+			{
+				if (state != TRANSPORT)
+				{
+					fpunchf(PHAST_NULL("soln"), dformat, use.Get_n_mix_user_orig());
+				}
+				else
+				{
+					fpunchf(PHAST_NULL("soln"), dformat, use.Get_n_mix_user());
+				}
+
+			}
+			else
+			{
+				fpunchf(PHAST_NULL("soln"), dformat, use.Get_n_solution_user());
+			}
+		}
+	}
+	if (current_selected_output->Get_dist())
+	{
+		if (state == ADVECTION)
+		{
+			fpunchf(PHAST_NULL("dist_x"), gformat, (double)use.Get_n_solution_user());
+		}
+		else if (state == TRANSPORT)
+		{
+			fpunchf(PHAST_NULL("dist_x"), gformat,
+					(double) cell_data[cell].mid_cell_x);
+		}
+		else
+		{
+			fpunchf(PHAST_NULL("dist_x"), gformat, (double)-99);
+		}
+	}
+	if (current_selected_output->Get_time())
+	{
+		LDBLE reaction_time = kin_time_x;
+		if (state == REACTION && incremental_reactions == TRUE
+			&& use.Get_kinetics_ptr() != NULL)
+		{
+			if (!use.Get_kinetics_ptr()->Get_equalIncrements())
+			{
+				reaction_time = 0.0;
+				for (i = 0; i < reaction_step; i++)
+				{
+					if (i < (int) use.Get_kinetics_ptr()->Get_steps().size())
+					{
+						reaction_time += use.Get_kinetics_ptr()->Get_steps()[i];
+					}
+					else
+					{
+						reaction_time +=
+							use.Get_kinetics_ptr()->Get_steps().back();
+					}
+				}
+			}
+			else
+			{
+				if (reaction_step > use.Get_kinetics_ptr()->Get_count())
+				{
+					reaction_time = use.Get_kinetics_ptr()->Get_steps().front();
+				}
+				else
+				{
+					reaction_time =
+						reaction_step * use.Get_kinetics_ptr()->Get_steps().front() /
+						((LDBLE) (use.Get_kinetics_ptr()->Get_count()));
+				}
+			}
+		}
+		if (state == REACTION)
+		{
+			fpunchf(PHAST_NULL("time"), gformat, (double) reaction_time);
+		}
+		else if (state == TRANSPORT || state == PHAST)
+		{
+			fpunchf(PHAST_NULL("time"), gformat,
+					(double) (initial_total_time + rate_sim_time));
+		}
+		else if (state == ADVECTION)
+		{
+			if (advection_kin_time_defined == TRUE)
+			{
+				fpunchf(PHAST_NULL("time"), gformat,
+						(double) (initial_total_time + rate_sim_time));
+			}
+			else
+			{
+				fpunchf(PHAST_NULL("time"), gformat, (double)advection_step);
+			}
+		}
+		else
+		{
+			fpunchf(PHAST_NULL("time"), gformat, (double)-99);
+		}
+	}
+
+/*
+ *   reaction or transport step
+ */
+	if (current_selected_output->Get_step())
+	{
+		if (state == REACTION)
+		{
+			fpunchf(PHAST_NULL("step"), dformat, reaction_step);
+		}
+		else if (state == ADVECTION)
+		{
+			fpunchf(PHAST_NULL("step"), dformat, advection_step);
+		}
+		else if (state == TRANSPORT)
+		{
+			fpunchf(PHAST_NULL("step"), dformat, transport_step);
+		}
+		else
+		{
+			fpunchf(PHAST_NULL("step"), dformat, -99);
+		}
+	}
+	if (current_selected_output->Get_ph())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("pH", "%12g\t", (double) (-s_hplus->la));
+		}
+		else
+		{
+			fpunchf("pH", "%20.12e\t", (double) (-s_hplus->la));
+		}
+	}
+	if (current_selected_output->Get_pe())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("pe", "%12g\t", (double) (-s_eminus->la));
+		}
+		else
+		{
+			fpunchf("pe", "%20.12e\t", (double) (-s_eminus->la));
+		}
+	}
+	if (current_selected_output->Get_rxn())
+	{
+		if (state >= REACTION && use.Get_reaction_in() == TRUE)
+		{
+			if (!current_selected_output->Get_high_precision())
+			{
+				fpunchf("reaction", "%12.4e\t", (double) step_x);
+			}
+			else
+			{
+				fpunchf("reaction", "%20.12e\t", (double) step_x);
+			}
+		}
+		else
+		{
+			if (!current_selected_output->Get_high_precision())
+			{
+				fpunchf("reaction", "%12d\t", -99);
+			}
+			else
+			{
+				fpunchf("reaction", "%20d\t", -99);
+			}
+		}
+	}
+	if (current_selected_output->Get_temp())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("temp(C)", "%12.3f\t", (double) tc_x);
+		}
+		else
+		{
+			fpunchf("temp(C)", "%20.12e\t", (double) tc_x);
+		}
+	}
+	if (current_selected_output->Get_alk())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("Alk(eq/kgw)", "%12g\t",
+					(double) (total_alkalinity / mass_water_aq_x));
+		}
+		else
+		{
+			fpunchf("Alk(eq/kgw)", "%20.12e\t",
+					(double) (total_alkalinity / mass_water_aq_x));
+		}
+	}
+	if (current_selected_output->Get_mu())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("mu", "%12g\t", (double) mu_x);
+		}
+		else
+		{
+			fpunchf("mu", "%20.12e\t", (double) mu_x);
+		}
+	}
+	if (current_selected_output->Get_water())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("mass_H2O", "%12g\t", (double) mass_water_aq_x);
+		}
+		else
+		{
+			fpunchf("mass_H2O", "%20.12e\t", (double) mass_water_aq_x);
+		}
+	}
+	if (current_selected_output->Get_charge_balance())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("charge(eq)", "%12g\t", (double) cb_x);
+		}
+		else
+		{
+			fpunchf("charge(eq)", "%20.12e\t", (double) cb_x);
+		}
+	}
+	if (current_selected_output->Get_percent_error())
+	{
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf("pct_err", "%12g\t",
+					(double) (100 * cb_x / total_ions_x));
+		}
+		else
+		{
+			fpunchf("pct_err", "%20.12e\t",
+					(double) (100 * cb_x / total_ions_x));
+		}
+	}
+	punch_flush();
+	return (OK);
+}
+
+#undef PHAST_NULL
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_saturation_indices(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints saturation indices of selected phases
+ */
+	//int i;
+	LDBLE si, iap;
+	class rxn_token *rxn_ptr;
+
+	for (size_t i = 0; i < current_selected_output->Get_si().size(); i++)
+	{
+		if (current_selected_output->Get_si()[i].second == NULL || ((class phase *) current_selected_output->Get_si()[i].second)->in == FALSE)
+		{
+			si = -999.999;
+		}
+		else
+		{
+/*
+ *   Print saturation index
+ */
+			iap = 0.0;
+			for (rxn_ptr = &(((class phase *) current_selected_output->Get_si()[i].second)->rxn_x.token[0]) + 1;
+				 rxn_ptr->s != NULL; rxn_ptr++)
+			{
+				iap += rxn_ptr->s->la * rxn_ptr->coef;
+			}
+			si = -((class phase *) current_selected_output->Get_si()[i].second)->lk + iap;
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("si_%s", current_selected_output->Get_si()[i].first.c_str()), "%12.4f\t", (double) si);
+		}
+		else
+		{
+			fpunchf(sformatf("si_%s", current_selected_output->Get_si()[i].first.c_str()), "%20.12e\t", (double) si);
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_kinetics(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   prints kinetic reaction,
+ *   should be called only on final kinetic step
+ */
+	cxxKinetics *kinetics_ptr;
+	LDBLE moles, delta_moles;
+
+	kinetics_ptr = NULL;
+	if (use.Get_kinetics_in() == TRUE)
+	{
+		if (state == TRANSPORT || state == PHAST || state == ADVECTION)
+		{
+			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user());
+		}
+		else
+		{
+			kinetics_ptr = Utilities::Rxn_find(Rxn_kinetics_map, -2);
+		}
+	}
+	for (size_t i = 0; i < current_selected_output->Get_kinetics().size(); i++)
+	{
+		moles = 0.0;
+		delta_moles = 0.0;
+		if (kinetics_ptr != NULL)
+		{
+			for (size_t j = 0; j < kinetics_ptr->Get_kinetics_comps().size(); j++)
+			{
+				cxxKineticsComp * kinetics_comp_ptr = &(kinetics_ptr->Get_kinetics_comps()[j]);
+				if (strcmp_nocase
+					(current_selected_output->Get_kinetics()[i].first.c_str(),
+					 kinetics_comp_ptr->Get_rate_name().c_str()) == 0)
+				{
+					if (state != TRANSPORT && state != PHAST)
+					{
+						moles = kinetics_comp_ptr->Get_m();
+						delta_moles = - kinetics_comp_ptr->Get_moles();
+					}
+					else
+					{
+						moles =  kinetics_comp_ptr->Get_m();
+						delta_moles =
+							 kinetics_comp_ptr->Get_m() -
+							 kinetics_comp_ptr->Get_initial_moles();
+					}
+					break;
+				}
+			}
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("k_%s", current_selected_output->Get_kinetics()[i].first.c_str()), "%12.4e\t",
+					(double) moles);
+			fpunchf(sformatf("dk_%s", current_selected_output->Get_kinetics()[i].first.c_str()), "%12.4e\t",
+					(double) delta_moles);
+		}
+		else
+		{
+			fpunchf(sformatf("k_%s", current_selected_output->Get_kinetics()[i].first.c_str()), "%20.12e\t",
+					(double) moles);
+			fpunchf(sformatf("dk_%s", current_selected_output->Get_kinetics()[i].first.c_str()), "%20.12e\t",
+					(double) delta_moles);
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_user_punch(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Punch with user defined BASIC print routine
+ */
+	char l_command[] = "run";
+
+	n_user_punch_index = 0;
+	//if (punch.user_punch == FALSE)
+	//	return (OK);
+	if (current_user_punch == NULL || !current_selected_output->Get_user_punch())
+		return OK;
+
+	class rate * user_punch = current_user_punch->Get_rate();
+
+	if (user_punch->commands.c_str() == 0)
+		return (OK);
+	if (user_punch->new_def == TRUE)
+	{
+		if (basic_compile
+			(user_punch->commands.c_str(), &user_punch->linebase,
+			 &user_punch->varbase, &user_punch->loopbase) != 0)
+		{
+			error_msg("Fatal Basic error in USER_PUNCH.", STOP);
+		}
+		user_punch->new_def = FALSE;
+	}
+	if (basic_run
+		(l_command, user_punch->linebase, user_punch->varbase,
+		 user_punch->loopbase) != 0)
+	{
+		error_msg("Fatal Basic error in USER_PUNCH.", STOP);
+	}
+	return (OK);
+}
+
+#if defined PHREEQ98
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_user_graph(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Graph with user defined BASIC print routine
+ */
+	char command[] = "run";
+
+	colnr = 0;
+/*    if (pr.user_graph == FALSE || pr.all == FALSE) return(OK); */
+/*    if (punch.user_punch == FALSE) return(OK); */
+/*	  if (punch.in == FALSE) return(OK); */
+	if (user_graph->commands == NULL)
+		return (OK);
+	if (((state == INITIAL_SOLUTION) || (state == INITIAL_EXCHANGE)
+		 || (state == INITIAL_SURFACE) || (state == INITIAL_GAS_PHASE))
+		&& (graph_initial_solutions == FALSE))
+		return (OK);
+	if (FirstCallToUSER_GRAPH)
+		AddSeries = TRUE;
+	if (state == REACTION)
+	{
+		/*if (reaction_step == 1) AddSeries = TRUE;
+		   else AddSeries = FALSE; */
+		if (reaction_step == 1 && !connect_simulations)
+			AddSeries = TRUE;
+		if (reaction_step > 1)
+			AddSeries = FALSE;
+	}
+	if (state == ADVECTION)
+	{
+		if (advection_step == 0 && graph_initial_solutions == FALSE)
+			return (OK);
+		if (((chart_type == 1) && (advection_step == punch_ad_modulus)) ||
+			((chart_type == 0) && (advection_step != prev_advection_step)))
+			AddSeries = TRUE;
+		else
+			AddSeries = FALSE;
+	}
+	if (state == TRANSPORT)
+	{
+		if (transport_step == 0 && graph_initial_solutions == FALSE)
+			return (OK);
+		if (((chart_type == 1) && (transport_step == punch_modulus)) ||
+			((chart_type == 0) && (transport_step != prev_transport_step)))
+			AddSeries = TRUE;
+		else
+			AddSeries = FALSE;
+	}
+	if (user_graph->new_def == TRUE)
+	{
+		if (basic_compile
+			(user_graph->commands, &user_graph->linebase,
+			 &user_graph->varbase, &user_graph->loopbase) != 0)
+		{
+			error_msg("Fatal Basic error in USER_GRAPH.", STOP);
+		}
+		user_graph->new_def = FALSE;
+	}
+	if (basic_run
+		(command, user_graph->linebase, user_graph->varbase,
+		 user_graph->loopbase) != 0)
+	{
+		error_msg("Fatal Basic error in USER_GRAPH.", STOP);
+	}
+	if (state == ADVECTION)
+		prev_advection_step = advection_step;
+	if (state == TRANSPORT)
+		prev_transport_step = transport_step;
+	/*if (state == REACTION) prev_reaction_step = reaction_step; */
+
+	if (FirstCallToUSER_GRAPH)
+	{
+		start_chart(0);
+	}
+
+	FirstCallToUSER_GRAPH = FALSE;
+
+	return (OK);
+}
+#endif
+#if defined(MULTICHART)
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_user_graph(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Graph with user defined BASIC print routine
+ */
+	char command[] = "run";
+	ChartObject *chart = chart_handler.Get_current_chart();
+	if (chart == NULL) return OK;
+
+	chart->Set_AddSeries(false);
+
+	if (chart->Get_rate_command_list().size() == 0)
+		return (OK);
+
+	// Skip initial calculations if initial_solutions == false
+	if (((state == INITIAL_SOLUTION) || (state == INITIAL_EXCHANGE)
+		 || (state == INITIAL_SURFACE) || (state == INITIAL_GAS_PHASE))
+		&& (chart->Get_graph_initial_solutions() == false))
+		return (OK);
+
+	if (state == REACTION)
+	{
+		/*if (reaction_step == 1) AddSeries = TRUE;
+		   else AddSeries = FALSE; */
+		if (reaction_step == 1)
+			chart->Set_AddSeries(true);
+		if (reaction_step > 1)
+			chart->Set_AddSeries(false);
+	}
+
+	if (state == ADVECTION)
+	{
+
+		if (advection_step == 0 && chart->Get_graph_initial_solutions() == false)
+			return (OK);
+		if (
+				((chart->Get_chart_type() == 1) && (advection_step == punch_ad_modulus)) ||
+				((chart->Get_chart_type() == 0) && (advection_step != chart->Get_prev_advection_step()))
+			)
+		{
+			chart->Set_AddSeries(true);
+		}
+		else
+			chart->Set_AddSeries(false);
+	}
+	if (state == TRANSPORT)
+	{
+		if (transport_step == 0 && chart->Get_graph_initial_solutions() == FALSE)
+			return (OK);
+		if (
+				((chart->Get_chart_type() == 1) && (transport_step == punch_modulus)) ||
+				((chart->Get_chart_type() == 0) && (transport_step != chart->Get_prev_transport_step()))
+			)
+		{
+			chart->Set_AddSeries(true);
+		}
+		else
+		{
+			chart->Set_AddSeries(false);
+		}
+	}
+
+	// From cmdplot_xy merged into transport and advection above
+
+	// From plotXY
+	if (chart->Get_FirstCallToUSER_GRAPH())
+		chart->Set_prev_sim_no(simulation);
+	else
+	{
+		if (simulation != chart->Get_prev_sim_no())
+		{
+			chart->Set_AddSeries(true);
+		}
+	}
+	chart->Set_prev_sim_no(simulation);
+	if (chart->Get_AddSeries() && !chart->Get_connect_simulations())
+	{
+		chart->Add_new_series();
+	}
+
+	chart->Set_colnr(chart->Get_ColumnOffset());
+	chart->Initialize_graph_pts();
+	if (chart->Get_rate_new_def())
+	{
+		if (basic_compile
+			(chart->Get_user_graph()->commands.c_str(), &chart->Get_user_graph()->linebase,
+			 &chart->Get_user_graph()->varbase, &chart->Get_user_graph()->loopbase) != 0)
+		{
+			error_msg("Fatal Basic error in USER_GRAPH.", STOP);
+		}
+		chart->Set_rate_new_def(false);
+	}
+
+	// basic_run calculates points for all graph and plotxy curves
+	// colnr identifies the curve and is incremented as each Y/Y2 curve point is added
+	if (basic_run
+		(command, chart->Get_user_graph()->linebase,
+			 chart->Get_user_graph()->varbase, chart->Get_user_graph()->loopbase) != 0)
+	{
+		error_msg("Fatal Basic error in USER_GRAPH.", STOP);
+	}
+	chart->Finalize_graph_pts();
+
+	if (state == ADVECTION)
+		chart->Set_prev_advection_step(advection_step);
+	if (state == TRANSPORT)
+		chart->Set_prev_transport_step(transport_step);
+
+	if (chart->Get_FirstCallToUSER_GRAPH())
+	{
+		chart->start_chart();
+	}
+	chart->Set_new_ug(false);
+
+	chart->Set_FirstCallToUSER_GRAPH(false);
+
+	return (OK);
+}
+#endif // MULTICHART
+
+char * Phreeqc::
+sformatf(const char *format, ...)
+{
+	bool success = false;
+	do
+	{
+		va_list args;
+		va_start(args, format);
+		int j = vsnprintf(sformatf_buffer, sformatf_buffer_size, format, args);
+		success = (j > 0 && j < (int) sformatf_buffer_size);
+		va_end(args);
+		if (!success)
+		{
+			sformatf_buffer_size *= 2;
+			sformatf_buffer = (char *) PHRQ_realloc(sformatf_buffer, sformatf_buffer_size * sizeof(char));
+			if (sformatf_buffer == NULL) malloc_error();
+		}
+	}
+	while (!success);
+
+	return sformatf_buffer;
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_alkalinity(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Prints description of solution, uses array species_list for
+ *   order of aqueous species.
+ */
+	int j;
+	std::vector<class species_list> alk_list;
+	LDBLE min;
+
+	if (pr.alkalinity == FALSE || pr.all == FALSE)
+		return (OK);
+	print_centered("Distribution of alkalinity");
+	alk_list.clear();
+	j = 0;
+	for (size_t i = 0; i < this->s_x.size(); i++)
+	{
+		if (s_x[i]->alk == 0.0)
+			continue;
+		alk_list.resize(alk_list.size() + 1);
+		alk_list[j].master_s = s_hplus;
+		alk_list[j].s = s_x[i];
+		alk_list[j].coef = s_x[i]->alk;
+		j++;
+	}
+	min = fabs(censor * total_alkalinity / mass_water_aq_x);
+	if (alk_list.size() > 0)
+	{
+		output_msg(sformatf("\t%26s%11.3e\n\n",
+				   "Total alkalinity (eq/kgw)  = ",
+				   (double) (total_alkalinity / mass_water_aq_x)));
+		output_msg(sformatf("\t%-15s%12s%12s%10s\n\n", "Species",
+				   "Alkalinity", "Molality", "Alk/Mol"));
+		if (alk_list.size() > 1) qsort(&alk_list[0], alk_list.size(),
+			  (size_t) sizeof(class species_list), species_list_compare_alk);
+		for (size_t i = 0; i < alk_list.size(); i++)
+		{
+			if (fabs(alk_list[i].s->alk * (alk_list[i].s->moles) /
+				 mass_water_aq_x) < min)
+				continue;
+			output_msg(sformatf("\t%-15s%12.3e%12.3e%10.2f\n",
+					   alk_list[i].s->name,
+					   (double) (alk_list[i].s->alk *
+								 (alk_list[i].s->moles) / mass_water_aq_x),
+					   (double) ((alk_list[i].s->moles) / mass_water_aq_x),
+					   (double) (alk_list[i].s->alk)));
+		}
+	}
+
+	output_msg(sformatf("\n"));
+	return (OK);
+}
+