pyEQL 1.4.0rc9__cp310-cp310-win_amd64.whl

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

@@ -0,0 +1,1813 @@
+#include "Phreeqc.h"
+#include "phqalloc.h"
+#include "Solution.h"
+#include "Utils.h"
+
+#if defined(PHREEQCI_GUI)
+#ifdef _DEBUG
+#define new DEBUG_NEW
+#undef THIS_FILE
+static char THIS_FILE[] = __FILE__;
+#endif
+#endif
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_isotopes(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads master species information for isotopes
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+
+	int l;
+	class master_isotope *master_isotope_ptr;
+	char token[MAX_LENGTH];
+	class element *elt_ptr;
+
+	int return_value, opt, opt_save;
+	const char* next_char;
+	const char *opt_list[] = {
+		"isotope",				/* 0 */
+		"total_is_major"		/* 1 */
+	};
+	int count_opt_list = 2;
+
+	master_isotope_ptr = NULL;
+	elt_ptr = NULL;
+/*
+ *   Read name followed by options
+ */
+	opt_save = OPTION_DEFAULT;
+	return_value = UNKNOWN;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		if (opt == OPTION_DEFAULT)
+		{
+			opt = opt_save;
+		}
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in SPECIES keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		case 0:				/* isotope */
+			if (elt_ptr == NULL)
+			{
+				error_string = sformatf(
+						"The element of which this isotope is a minor isotope has not been defined, %s. ISOTOPES data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			/*
+			 *  Save an isotope
+			 */
+			master_isotope_ptr = NULL;
+			copy_token(token, &next_char, &l);
+			master_isotope_ptr = master_isotope_store(token, TRUE);
+			master_isotope_ptr->elt = elt_ptr;
+			master_isotope_ptr->minor_isotope = TRUE;
+			master_isotope_ptr->total_is_major = FALSE;
+			/*
+			 *  Read units
+			 */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting units for isotopic values, %s. ISOTOPES data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			master_isotope_ptr->units = string_hsave(token);
+			/*
+			 *  Read standard 
+			 */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting isotope ratio of standard, %s. ISOTOPES data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			(void)sscanf(token, SCANFORMAT, &(master_isotope_ptr->standard));
+			opt_save = OPTION_DEFAULT;
+			break;
+		case 1:				/* total_is_major_isotope */
+			error_string = sformatf(
+					"Obsolete identifier. The total of the element must be the sum of all isotopes. ISOTOPES data block.\n%s",
+					line);
+			warning_msg(error_string);
+			break;
+		case OPTION_DEFAULT:
+/*
+ *   Read and element name
+ */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting an element name for isotope definition, %s. ISOTOPES data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			elt_ptr = element_store(token);
+			master_isotope_ptr = master_isotope_store(token, TRUE);
+			master_isotope_ptr->elt = elt_ptr;
+			master_isotope_ptr->minor_isotope = FALSE;
+			master_isotope_ptr->total_is_major = FALSE;
+			opt_save = OPTION_DEFAULT;
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_calculate_values(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads basic code with which to calculate calculate_value
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int l;
+	int return_value, opt, opt_save;
+	char token[MAX_LENGTH];
+	class calculate_value *calculate_value_ptr;
+	const char* next_char;
+	const char *opt_list[] = {
+		"start",				/* 0 */
+		"end"					/* 1 */
+	};
+	int count_opt_list = 2;
+	opt_save = OPTION_DEFAULT;
+/*
+ *   Read lines
+ */
+	return_value = UNKNOWN;
+	calculate_value_ptr = NULL;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		if (opt == OPTION_DEFAULT)
+		{
+			opt = opt_save;
+		}
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in CALCULATE_VALUE keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		case 0:				/* start */
+			opt_save = OPT_1;
+			break;
+		case 1:				/* end */
+			opt_save = OPTION_DEFAULT;
+			break;
+		case OPTION_DEFAULT:	/* read calculate_value name */
+/*
+ *   Read calculate_value name
+ */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting a name for calculate_value definition, %s. CALCULATE_VALUES data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			calculate_value_ptr = calculate_value_store(token, TRUE);
+			calculate_value_ptr->new_def = TRUE;
+			calculate_value_ptr->commands.clear();
+			calculate_value_ptr->linebase = NULL;
+			calculate_value_ptr->varbase = NULL;
+			calculate_value_ptr->loopbase = NULL;
+			opt_save = OPT_1;
+			break;
+
+		case OPT_1:			/* read command */
+			if (calculate_value_ptr)
+			{
+				calculate_value_ptr->commands.append(";\0");
+				calculate_value_ptr->commands.append(line);
+				opt_save = OPT_1;
+			}
+			else
+			{				
+				error_string = sformatf(
+						"Expecting a calculate_value definition, %s. CALCULATE_VALUES data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+			}
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+/*	output_msg(sformatf( "%s", calculate_value[0].commands));
+ */ return (return_value);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_isotope_ratios(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads isotope_ratio info, ratios are calculated with
+ *      Basic programs read in CALCULATE_VALUE data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int l;
+	int return_value, opt, opt_save;
+	char token[MAX_LENGTH];
+	class isotope_ratio *isotope_ratio_ptr;
+	const char* next_char;
+	const char *opt_list[] = {
+		"no_options"			/* 0 */
+	};
+	int count_opt_list = 0;
+	opt_save = OPTION_DEFAULT;
+/*
+ *   Read lines
+ */
+	return_value = UNKNOWN;
+	isotope_ratio_ptr = NULL;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		if (opt == OPTION_DEFAULT)
+		{
+			opt = opt_save;
+		}
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in ISOTOPE_RATIOS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		case OPTION_DEFAULT:	/* read isotope_ratio name */
+/*
+ *   Read isotope_ratio name
+ */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting a name for isotope_ratio definition, %s. ISOTOPE_RATIOS data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			isotope_ratio_ptr = isotope_ratio_store(token, TRUE);
+			/*
+			 *  Read isotope
+			 */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting a name of isotope for an isotope_ratio definition, %s. ISOTOPE_RATIOS data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			isotope_ratio_ptr->isotope_name = string_hsave(token);
+			opt_save = OPTION_DEFAULT;
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+read_isotope_alphas(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *      Reads isotope_alpha info, ratios are calculated with
+ *      Basic programs read in CALCULATE_VALUE data block
+ *
+ *      Arguments:
+ *         none
+ *
+ *      Returns:
+ *         KEYWORD if keyword encountered, input_error may be incremented if
+ *                    a keyword is encountered in an unexpected position
+ *         EOF     if eof encountered while reading mass balance concentrations
+ *         ERROR   if error occurred reading data
+ *
+ */
+	int l;
+	int return_value, opt, opt_save;
+	char token[MAX_LENGTH];
+	class isotope_alpha *isotope_alpha_ptr;
+	const char* next_char;
+	const char *opt_list[] = {
+		"no_options"			/* 0 */
+	};
+	int count_opt_list = 0;
+	opt_save = OPTION_DEFAULT;
+/*
+ *   Read lines
+ */
+	return_value = UNKNOWN;
+	isotope_alpha_ptr = NULL;
+	for (;;)
+	{
+		opt = get_option(opt_list, count_opt_list, &next_char);
+		if (opt == OPTION_DEFAULT)
+		{
+			opt = opt_save;
+		}
+		switch (opt)
+		{
+		case OPTION_EOF:		/* end of file */
+			return_value = EOF;
+			break;
+		case OPTION_KEYWORD:	/* keyword */
+			return_value = KEYWORD;
+			break;
+		case OPTION_ERROR:
+			input_error++;
+			error_msg("Unknown input in ISOTOPE_ALPHAS keyword.", CONTINUE);
+			error_msg(line_save, CONTINUE);
+			break;
+		case OPTION_DEFAULT:	/* read isotope_alpha name */
+/*
+ *   Read isotope_alpha name
+ */
+			if (copy_token(token, &next_char, &l) == EMPTY)
+			{
+				error_string = sformatf(
+						"Expecting a name for isotope_alpha definition, %s. ISOTOPE_ALPHAS data block.",
+						line);
+				error_msg(error_string, CONTINUE);
+				input_error++;
+				break;
+			}
+			isotope_alpha_ptr = isotope_alpha_store(token, TRUE);
+			isotope_alpha_ptr->name = string_hsave(token);
+			if (copy_token(token, &next_char, &l) != EMPTY)
+			{
+				isotope_alpha_ptr->named_logk = string_hsave(token);
+			}
+
+
+			opt_save = OPTION_DEFAULT;
+			break;
+		}
+		if (return_value == EOF || return_value == KEYWORD)
+			break;
+	}
+	return (return_value);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+add_isotopes(cxxSolution &solution_ref)
+/* ---------------------------------------------------------------------- */
+{
+	int i;
+	class master_isotope *master_isotope_ptr;
+	LDBLE total_moles;
+	/*
+	 * zero out isotopes
+	 */
+	for (i = 0; i < (int)master_isotope.size(); i++)
+	{
+		master_isotope[i]->moles = 0;
+	}
+	master_isotope_ptr = master_isotope_search("H");
+	if (master_isotope_ptr != NULL)
+	{
+		total_moles = total_h_x;
+		calculate_isotope_moles(master_isotope_ptr->elt, &solution_ref,
+								total_moles);
+	}
+	master_isotope_ptr = master_isotope_search("O");
+	if (master_isotope_ptr != NULL)
+	{
+		total_moles = total_o_x;
+		calculate_isotope_moles(master_isotope_ptr->elt, &solution_ref,
+								total_moles);
+	}
+	cxxNameDouble::iterator it = solution_ref.Get_totals().begin();
+	for ( ; it != solution_ref.Get_totals().end(); it++)
+	{
+		master_isotope_ptr = master_isotope_search(it->first.c_str());
+		if (master_isotope_ptr == NULL)
+			continue;
+		if (master_isotope_ptr->minor_isotope == FALSE)
+		{
+			total_moles = total(master_isotope_ptr->name) * mass_water_aq_x;
+			calculate_isotope_moles(master_isotope_ptr->elt, &solution_ref,
+									total_moles);
+		}
+	}
+	/*
+	 * Set isotopes flag
+	 */
+	initial_solution_isotopes = FALSE;
+	for (i = 0; i < (int)master_isotope.size(); i++)
+	{
+		if (master_isotope[i]->minor_isotope == TRUE
+			&& master_isotope[i]->moles > 0)
+		{
+			initial_solution_isotopes = TRUE;
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calculate_isotope_moles(class element *elt_ptr,
+						cxxSolution *solution_ptr, LDBLE total_moles)
+/* ---------------------------------------------------------------------- */
+{
+	int i, j, l_iter;
+	int count_isotopes, total_is_major;
+	class master_isotope *master_isotope_ptr, *master_isotope_ptr1;
+	class master_isotope list[MAX_ELTS];
+	LDBLE m_major, tot;
+	/*
+	 *  Get total concentration of elt_ptr
+	 */
+	if (total_moles <= 0)
+	{
+		error_string = sformatf(
+				"Cannot calculate molality of isotopes, molality of element is zero, %s",
+				elt_ptr->name);
+		warning_msg(error_string);
+		return (ERROR);
+	}
+	m_major = total_moles;
+	/*
+	 *  Make a list of isotopes
+	 */
+	count_isotopes = 0;
+	total_is_major = FALSE;
+	master_isotope_ptr = master_isotope_search("H");
+	if ((master_isotope_ptr != NULL) && (master_isotope_ptr->elt == elt_ptr))
+	{
+		// memcpy(&(list[count_isotopes]), master_isotope_ptr,
+		// 	   sizeof(class master_isotope));
+		list[count_isotopes] = *master_isotope_ptr;
+		list[count_isotopes].ratio = 1.0;
+		if (list[count_isotopes].minor_isotope == FALSE)
+		{
+			total_is_major = list[count_isotopes].total_is_major;
+		}
+		count_isotopes++;
+	}
+	master_isotope_ptr = master_isotope_search("O");
+	if ((master_isotope_ptr != NULL) && (master_isotope_ptr->elt == elt_ptr))
+	{
+		// memcpy(&(list[count_isotopes]), master_isotope_ptr,
+		// 	   sizeof(class master_isotope));
+		list[count_isotopes] = *master_isotope_ptr;
+		list[count_isotopes].ratio = 1.0;
+		if (list[count_isotopes].minor_isotope == FALSE)
+		{
+			total_is_major = list[count_isotopes].total_is_major;
+		}
+		count_isotopes++;
+	}
+	if (solution_ptr->Get_initial_data() != NULL)
+	{
+		std::map<std::string, cxxISolutionComp>::iterator it = solution_ptr->Get_initial_data()->Get_comps().begin();
+		for ( ; it != solution_ptr->Get_initial_data()->Get_comps().end(); it++)
+		{
+			master_isotope_ptr = master_isotope_search(it->first.c_str());
+			if (master_isotope_ptr == NULL)
+				continue;
+			if (master_isotope_ptr->elt != elt_ptr)
+				continue;
+			// memcpy(&(list[count_isotopes]), master_isotope_ptr,
+			// 	sizeof(class master_isotope));
+			list[count_isotopes] = *master_isotope_ptr;
+			if (list[count_isotopes].minor_isotope == FALSE)
+			{
+				total_is_major = list[count_isotopes].total_is_major;
+			}
+			count_isotopes++;
+		}
+	}
+	/*
+	 *   Loop to calculate isotope molalities
+	 */
+	for (l_iter = 0; l_iter < itmax; l_iter++)
+	{
+		tot = 0;
+		for (i = 0; i < count_isotopes; i++)
+		{
+			if (list[i].minor_isotope == FALSE)
+			{
+				list[i].moles = m_major;
+				tot += m_major;
+				continue;
+			}
+			if (strcmp_nocase(list[i].units, "permil") == 0)
+			{
+				from_permil(&(list[i]), m_major);
+				tot += list[i].moles;
+				continue;
+			}
+			if (strcmp_nocase(list[i].units, "pct") == 0)
+			{
+				from_pct(&(list[i]), total_moles);
+				tot += list[i].moles;
+				continue;
+			}
+			if (strcmp_nocase(list[i].units, "pmc") == 0)
+			{
+				from_pct(&(list[i]), total_moles);
+				tot += list[i].moles;
+				continue;
+			}
+			if (strcmp_nocase(list[i].units, "tu") == 0)
+			{
+				from_tu(&(list[i]));
+				tot += list[i].moles;
+				continue;
+			}
+			if (strcmp_nocase(list[i].units, "pci/l") == 0)
+			{
+				from_pcil(&(list[i]));
+				tot += list[i].moles;
+				continue;
+			}
+			error_string = sformatf( "Isotope units not recognized, %s",
+					list[i].units);
+			input_error++;
+			error_msg(error_string, CONTINUE);
+		}
+		if (total_is_major == TRUE)
+			break;
+		if (fabs(total_moles - tot) < convergence_tolerance * total_moles)
+		{
+			break;
+		}
+		else
+		{
+			m_major = m_major * total_moles / tot;
+		}
+	}
+	if (l_iter >= itmax)
+	{
+		error_msg("Failed to converge in CALCULATE_ISOTOPE_MOLES.", STOP);
+	}
+	/*
+	 *  Update master_isotope
+	 */
+	for (j = 0; j < (int)master_isotope.size(); j++)
+	{
+		for (i = 0; i < count_isotopes; i++)
+		{
+			if (list[i].name == master_isotope[j]->name)
+			{
+				// memcpy(master_isotope[j], &(list[i]),
+				// 	   sizeof(class master_isotope));
+				*master_isotope[j] = list[i];
+			}
+		}
+	}
+	/*
+	 * Update solution
+	 */
+	master_isotope_ptr1 = master_isotope_search("H");
+	if (master_isotope_ptr1 != NULL && master_isotope_ptr1->elt == elt_ptr)
+	{
+		total_h_x = m_major;
+	}
+	master_isotope_ptr1 = master_isotope_search("O");
+	if (master_isotope_ptr1 != NULL && master_isotope_ptr1->elt == elt_ptr)
+	{
+		total_o_x = m_major;
+	}
+	//cxxNameDouble nd(solution_ptr->Get_totals());
+	//cxxNameDouble::iterator iit = solution_ptr->Get_totals().begin();
+	//for ( ; iit != solution_ptr->Get_totals().end(); iit++)
+	//{
+	//	master_isotope_ptr = master_isotope_search(iit->first.c_str());
+	//	if (master_isotope_ptr == NULL)
+	//		continue;
+	//	if (master_isotope_ptr->elt != elt_ptr)
+	//		continue;
+	//	nd[iit->first] = master_isotope_ptr->moles;
+	//}
+
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+from_permil(class master_isotope *master_isotope_ptr, LDBLE major_total)
+/* ---------------------------------------------------------------------- */
+{
+	LDBLE r;
+
+	r = (master_isotope_ptr->ratio / 1000. +
+		 1.0) * master_isotope_ptr->standard;
+	master_isotope_ptr->moles = major_total * r;
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+from_pct(class master_isotope *master_isotope_ptr, LDBLE total_moles)
+/* ---------------------------------------------------------------------- */
+{
+	master_isotope_ptr->moles =
+		master_isotope_ptr->ratio / 100 * master_isotope_ptr->standard *
+		total_moles;
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+from_tu(class master_isotope *master_isotope_ptr)
+/* ---------------------------------------------------------------------- */
+{
+	master_isotope_ptr->moles =
+		master_isotope_ptr->ratio * master_isotope_ptr->standard *
+		mass_water_aq_x / gfw_water;
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+from_pcil(class master_isotope *master_isotope_ptr)
+/* ---------------------------------------------------------------------- */
+{
+	master_isotope_ptr->moles =
+		master_isotope_ptr->ratio * master_isotope_ptr->standard *
+		mass_water_aq_x / gfw_water;
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_initial_solution_isotopes(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print isotopes for initial solution
+ */
+	int i, j;
+	int print_isotope;
+
+	if (pr.initial_isotopes == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state != INITIAL_SOLUTION)
+		return (OK);
+	if (initial_solution_isotopes == FALSE)
+		return (OK);
+/*
+ *   Print heading
+ */
+	print_centered("Isotopes");
+	output_msg(sformatf( "%10s\t%12s\t%12s\t%12s\t%12s\n\n", "Isotope",
+			   "Molality", "Moles", "Ratio", "Units"));
+	for (i = 0; i < (int)master_isotope.size(); i++)
+	{
+		if (master_isotope[i]->minor_isotope == FALSE)
+		{
+			print_isotope = FALSE;
+			for (j = 0; j < (int)master_isotope.size(); j++)
+			{
+				if ((master_isotope[j]->elt == master_isotope[i]->elt) &&
+					(master_isotope[j]->minor_isotope == TRUE) &&
+					(master_isotope[j]->moles > 0))
+				{
+					print_isotope = TRUE;
+					break;
+				}
+			}
+			if (print_isotope == FALSE)
+				continue;
+			/*
+			 *  Print isotope values
+			 */
+			output_msg(sformatf( "%10s\t%12.5e\t%12.5e\n",
+					   master_isotope[i]->name,
+					   (double) (master_isotope[i]->moles / mass_water_aq_x),
+					   (double) master_isotope[i]->moles));
+			for (j = 0; j < (int)master_isotope.size(); j++)
+			{
+				if (i == j)
+					continue;
+				if ((master_isotope[j]->elt == master_isotope[i]->elt) &&
+					(master_isotope[j]->minor_isotope == TRUE))
+				{
+					output_msg(sformatf(
+							   "%10s\t%12.5e\t%12.5e\t%12.5e\t%12s\n",
+							   master_isotope[j]->name,
+							   (double) (master_isotope[j]->moles /
+										 mass_water_aq_x),
+							   (double) master_isotope[j]->moles,
+							   (double) master_isotope[j]->ratio,
+							   master_isotope[j]->units));
+				}
+			}
+			output_msg(sformatf( "\n"));
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_isotopes(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Punch isotope ratios relative to standards
+ */
+	//int i;
+	LDBLE iso;
+	class isotope_ratio *isotope_ratio_ptr;
+	class master_isotope *master_isotope_ptr;
+
+	//if (punch.in == FALSE || punch.isotopes == FALSE)
+	//	return (OK);
+	if (current_selected_output->Get_isotopes().size() == 0)
+		return(OK);
+	//if (punch.count_isotopes == 0)
+	//	return (OK);
+	//for (i = 0; i < punch.count_isotopes; i++)
+	for (size_t i = 0; i < current_selected_output->Get_isotopes().size(); i++)
+	{
+		iso = MISSING;
+		if (state == INITIAL_SOLUTION)
+		{
+			isotope_ratio_ptr = isotope_ratio_search(current_selected_output->Get_isotopes()[i].first.c_str());
+			if (isotope_ratio_ptr != NULL)
+			{
+				master_isotope_ptr =
+					master_isotope_search(isotope_ratio_ptr->isotope_name);
+				if (master_isotope_ptr != NULL
+					&& master_isotope_ptr->minor_isotope == TRUE)
+				{
+					iso = master_isotope_ptr->ratio;
+				}
+			}
+		}
+		else
+		{
+			isotope_ratio_ptr = isotope_ratio_search(current_selected_output->Get_isotopes()[i].first.c_str());
+			if (isotope_ratio_ptr != NULL)
+			{
+				iso = isotope_ratio_ptr->converted_ratio;
+			}
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+			fpunchf(sformatf("I_%s", current_selected_output->Get_isotopes()[i].first.c_str()), "%12.4e\t",
+				(double) iso);
+		}
+		else
+		{
+			fpunchf(sformatf("I_%s", current_selected_output->Get_isotopes()[i].first.c_str()), "%20.12e\t",
+				(double) iso);
+		}
+
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+punch_calculate_values(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Punch calculate values
+ */
+	//int i;
+	LDBLE result;
+	class calculate_value *calculate_value_ptr;
+	char l_command[] = "run";
+
+	if (current_selected_output->Get_calculate_values().size() == 0)
+		return OK;
+
+	for (size_t i = 0; i < current_selected_output->Get_calculate_values().size(); i++)
+	{
+		result = MISSING;
+		calculate_value_ptr =
+			calculate_value_search(current_selected_output->Get_calculate_values()[i].first.c_str());
+		if (!calculate_value_ptr) 
+		{
+			error_string = sformatf(
+				"Definition not found for CALCULATE_VALUES %s.",
+				current_selected_output->Get_calculate_values()[i].first.c_str());
+			error_msg(error_string, STOP);
+#if !defined(R_SO)
+			exit(4);
+#endif
+		}
+
+		if (calculate_value_ptr->calculated == FALSE)
+		{
+			rate_moles = NAN;
+			if (calculate_value_ptr->new_def == TRUE)
+			{
+				if (basic_compile
+					(calculate_value_ptr->commands.c_str(), &calculate_value_ptr->linebase,
+					&calculate_value_ptr->varbase,
+					&calculate_value_ptr->loopbase) != 0)
+				{
+					error_string = sformatf(
+						"Fatal Basic error in CALCULATE_VALUES %s.",
+						calculate_value_ptr->name);
+					error_msg(error_string, STOP);
+				}
+				calculate_value_ptr->new_def = FALSE;
+			}
+			if (basic_run
+				(l_command, calculate_value_ptr->linebase,
+				calculate_value_ptr->varbase, calculate_value_ptr->loopbase) != 0)
+			{
+				error_string = sformatf( "Fatal Basic error in calculate_value %s.",
+					calculate_value_ptr->name);
+				error_msg(error_string, STOP);
+			}
+			if (std::isnan(rate_moles))
+			{
+				error_string = sformatf( "Calculated value not SAVEed for %s.",
+					calculate_value_ptr->name);
+				error_msg(error_string, STOP);
+			}
+			else
+			{
+				calculate_value_ptr->calculated = TRUE;
+				calculate_value_ptr->value = rate_moles;
+			}
+		}
+		if (calculate_value_ptr != NULL)
+		{
+			result = calculate_value_ptr->value;
+		}
+		if (!current_selected_output->Get_high_precision())
+		{
+		  fpunchf(sformatf("V_%s", current_selected_output->Get_calculate_values()[i].first.c_str()),
+				"%12.4e\t", (double) result);
+		}
+		else
+		{
+		  fpunchf(sformatf("V_%s", current_selected_output->Get_calculate_values()[i].first.c_str()),
+				"%20.12e\t", (double) result);
+		}
+	}
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_isotope_ratios(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print isotopes for initial solution
+ */
+	int i, j;
+	int print_isotope;
+	class master *master_ptr;
+	class master_isotope *master_isotope_ptr;
+	char token[MAX_LENGTH];
+
+
+	if (pr.isotope_ratios == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state == INITIAL_SOLUTION)
+		return (OK);
+/*
+ *   Print heading
+ */
+	print_isotope = FALSE;
+	for (i = 0; i < (int)master_isotope.size(); i++)
+	{
+		if (master_isotope[i]->minor_isotope == FALSE)
+			continue;
+		master_ptr = master_bsearch(master_isotope[i]->name);
+		if (master_ptr == NULL)
+			continue;
+		if (master_ptr->total > 0 || master_ptr->s->moles > 0)
+		{
+			print_isotope = TRUE;
+			break;
+		}
+	}
+	if (print_isotope == FALSE)
+		return (OK);
+
+	print_centered("Isotope Ratios");
+	output_msg(sformatf( "%25s\t%12s\t%15s\n\n", "Isotope Ratio",
+			   "Ratio", "Input Units"));
+
+	for (j = 0; j < (int)isotope_ratio.size(); j++)
+	{
+		if (isotope_ratio[j]->ratio == MISSING)
+			continue;
+		master_isotope_ptr =
+			master_isotope_search(isotope_ratio[j]->isotope_name);
+		/*
+		 *  Print isotope ratio
+		 */
+		Utilities::strcpy_safe(token, MAX_LENGTH, isotope_ratio[j]->name);
+		while (replace("_", " ", token) == TRUE);
+		output_msg(sformatf( "     %-20s\t%12.5e\t%15.5g  %-10s\n",
+				   token, (double) isotope_ratio[j]->ratio,
+				   (double) isotope_ratio[j]->converted_ratio,
+				   master_isotope_ptr->units));
+	}
+	output_msg(sformatf( "\n"));
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+print_isotope_alphas(void)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Print isotopes for initial solution
+ */
+	int i, j;
+	int print_isotope;
+	class master *master_ptr;
+	char token[MAX_LENGTH];
+	LDBLE log_alpha;
+
+	if (pr.isotope_alphas == FALSE || pr.all == FALSE)
+		return (OK);
+	if (state == INITIAL_SOLUTION)
+		return (OK);
+/*
+ *   Print heading
+ */
+	print_isotope = FALSE;
+	for (i = 0; i < (int)master_isotope.size(); i++)
+	{
+		if (master_isotope[i]->minor_isotope == FALSE)
+			continue;
+		master_ptr = master_bsearch(master_isotope[i]->name);
+		if (master_ptr == NULL)
+			continue;
+		if (master_ptr->total > 0 || master_ptr->s->moles > 0)
+		{
+			print_isotope = TRUE;
+			break;
+		}
+	}
+	if (print_isotope == FALSE)
+		return (OK);
+
+	print_centered("Isotope Alphas");
+	output_msg(sformatf( "%75s\n", "1000ln(Alpha)"));
+	output_msg(sformatf( "%79s\n", "----------------------"));
+	output_msg(sformatf( "%-37s%14s%14s%12.1f C\n\n",
+			   "     Isotope Ratio", "Solution alpha", "Solution",
+			   (double) tc_x));
+
+	for (j = 0; j < (int)isotope_alpha.size(); j++)
+	{
+		if (isotope_alpha[j]->value == MISSING)
+			continue;
+		/*
+		 *  Print isotope ratio
+		 */
+		Utilities::strcpy_safe(token, MAX_LENGTH, isotope_alpha[j]->name);
+		while (replace("_", " ", token) == TRUE);
+		if (isotope_alpha[j]->named_logk != NULL)
+		{
+			if (isotope_alpha[j]->value <= 0)
+			{
+				log_alpha = -999.999;
+			}
+			else
+			{
+				log_alpha = 1000 * log(isotope_alpha[j]->value);
+			}
+			output_msg(sformatf( "%-37s%14.5g%14.5g%14.5g\n", token,
+					   (double) isotope_alpha[j]->value, (double) log_alpha,
+					   (double) (1000 *
+								 calc_logk_n(isotope_alpha[j]->named_logk) *
+								 LOG_10)));
+		}
+		else
+		{
+			output_msg(sformatf( "%-37s%14.5g%14.5g\n", token,
+					   (double) isotope_alpha[j]->value,
+					   (double) (1000 * log(isotope_alpha[j]->value))));
+		}
+
+	}
+	output_msg(sformatf( "\n"));
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calculate_values(void)
+/* ---------------------------------------------------------------------- */
+{
+	int j;
+	class calculate_value *calculate_value_ptr;
+	class isotope_ratio *isotope_ratio_ptr;
+	class isotope_alpha *isotope_alpha_ptr;
+	class master_isotope *master_isotope_ptr;
+	char l_command[] = "run";
+
+
+	/*
+	 * initialize ratios as missing
+	 */
+	for (j = 0; j < calculate_value.size(); j++)
+	{
+		calculate_value[j]->calculated = FALSE;
+		calculate_value[j]->value = MISSING;
+	}
+	if (pr.isotope_ratios == TRUE)
+	{
+		for (j = 0; j < (int)isotope_ratio.size(); j++)
+		{
+			isotope_ratio_ptr = isotope_ratio[j];
+			master_isotope_ptr =
+				master_isotope_search(isotope_ratio_ptr->isotope_name);
+			if (master_isotope_ptr->master->s->in == FALSE) continue;
+			calculate_value_ptr = calculate_value_search(isotope_ratio_ptr->name);
+			if (calculate_value_ptr->calculated == FALSE)
+			{
+				rate_moles = NAN;
+				if (calculate_value_ptr->new_def == TRUE)
+				{
+					if (basic_compile
+						(calculate_value_ptr->commands.c_str(), &calculate_value_ptr->linebase,
+						&calculate_value_ptr->varbase,
+						&calculate_value_ptr->loopbase) != 0)
+					{
+						error_string = sformatf(
+							"Fatal Basic error in CALCULATE_VALUES %s.",
+							calculate_value_ptr->name);
+						error_msg(error_string, STOP);
+					}
+					calculate_value_ptr->new_def = FALSE;
+				}
+				if (basic_run
+					(l_command, calculate_value_ptr->linebase,
+					calculate_value_ptr->varbase, calculate_value_ptr->loopbase) != 0)
+				{
+					error_string = sformatf( "Fatal Basic error in calculate_value %s.",
+						calculate_value_ptr->name);
+					error_msg(error_string, STOP);
+				}
+				if (std::isnan(rate_moles))
+				{
+					error_string = sformatf( "Calculated value not SAVEed for %s.",
+						calculate_value_ptr->name);
+					error_msg(error_string, STOP);
+				}
+				else
+				{
+					calculate_value_ptr->calculated = TRUE;
+					calculate_value_ptr->value = rate_moles;
+				}
+			}
+			/*
+			*  Calculate converted isotope ratio
+			*/
+			if (calculate_value_ptr->value == MISSING)
+			{
+				isotope_ratio_ptr->ratio = MISSING;
+				isotope_ratio_ptr->converted_ratio = MISSING;
+			}
+			else
+			{
+				isotope_ratio_ptr->ratio = calculate_value_ptr->value;
+				isotope_ratio_ptr->converted_ratio =
+					convert_isotope(master_isotope_ptr,
+					calculate_value_ptr->value);
+			}
+		}
+	}
+	if (pr.isotope_alphas == TRUE)
+	{
+		for (j = 0; j < (int)isotope_alpha.size(); j++)
+		{
+			isotope_alpha_ptr = isotope_alpha[j];
+			calculate_value_ptr = calculate_value_search(isotope_alpha_ptr->name);
+			/*
+			*  Calculate converted isotope ratio
+			*/
+			if (calculate_value_ptr->calculated == FALSE)
+			{
+				rate_moles = NAN;
+				if (calculate_value_ptr->new_def == TRUE)
+				{
+					if (basic_compile
+						(calculate_value_ptr->commands.c_str(), &calculate_value_ptr->linebase,
+						&calculate_value_ptr->varbase,
+						&calculate_value_ptr->loopbase) != 0)
+					{
+						error_string = sformatf(
+							"Fatal Basic error in CALCULATE_VALUES %s.",
+							calculate_value_ptr->name);
+						error_msg(error_string, STOP);
+					}
+					calculate_value_ptr->new_def = FALSE;
+				}
+				if (basic_run
+					(l_command, calculate_value_ptr->linebase,
+					calculate_value_ptr->varbase, calculate_value_ptr->loopbase) != 0)
+				{
+					error_string = sformatf( "Fatal Basic error in calculate_value %s.",
+						calculate_value_ptr->name);
+					error_msg(error_string, STOP);
+				}
+				if (std::isnan(rate_moles))
+				{
+					error_string = sformatf( "Calculated value not SAVEed for %s.",
+						calculate_value_ptr->name);
+					error_msg(error_string, STOP);
+				}
+				else
+				{
+					calculate_value_ptr->calculated = TRUE;
+					calculate_value_ptr->value = rate_moles;
+				}
+			}
+			if (calculate_value_ptr->value == MISSING)
+			{
+				isotope_alpha_ptr->value = MISSING;
+			}
+			else
+			{
+				isotope_alpha_ptr->value = calculate_value_ptr->value;
+			}
+		}
+	}
+	return (OK);
+}
+/* ---------------------------------------------------------------------- */
+LDBLE Phreeqc::
+convert_isotope(class master_isotope * master_isotope_ptr, LDBLE ratio)
+/* ---------------------------------------------------------------------- */
+{
+	const char *units;
+	units = master_isotope_ptr->units;
+
+	if (strcmp_nocase(units, "permil") == 0)
+	{
+		return ((ratio / master_isotope_ptr->standard - 1) * 1000);
+	}
+	if (strcmp_nocase(units, "pct") == 0)
+	{
+		return (ratio / master_isotope_ptr->standard * 100.);
+	}
+	if (strcmp_nocase(units, "pmc") == 0)
+	{
+		return (ratio / master_isotope_ptr->standard * 100.);
+	}
+	if (strcmp_nocase(units, "tu") == 0)
+	{
+		return (ratio / master_isotope_ptr->standard);
+	}
+	if (strcmp_nocase(units, "pci/l") == 0)
+	{
+		return (ratio / master_isotope_ptr->standard);
+	}
+	error_string = sformatf(
+			"Did not recognize isotope units in convert_isotope, %s", units);
+	error_msg(error_string, STOP);
+	return (-99.0);
+}
+
+/*
+ *  Utility routines for master_isotope
+ */
+
+/* ---------------------------------------------------------------------- */
+class master_isotope * Phreeqc::
+master_isotope_store(const char *name, int replace_if_found)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for master_isotope.
+ *
+ *   Pointer to a master_isotope structure is always returned.
+ *
+ *   If the string is not found, a new entry is made in the map. Pointer to 
+ *      the new structure is returned.
+ *   If "name" is found and replace is true, pointers in old master_isotope structure
+ *      are freed and replaced with additional input.
+ *   If "name" is found and replace is false, the old master_isotope structure is not
+ *      modified and a pointer to it is returned.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "master_isotope".
+ *      replace_if_found input, TRUE means reinitialize master_isotope structure if found
+ *                     FALSE means just return pointer if found.
+ *
+ *   Returns:
+ *      pointer to master_isotope structure "master_isotope" where "name" can be found.
+ */
+	int n;
+	class master_isotope *master_isotope_ptr;
+/*
+ *   Search list
+ */
+	std::map<std::string, class master_isotope*>::iterator mi_it =
+		master_isotope_map.find(name);
+	if (mi_it != master_isotope_map.end() && replace_if_found == FALSE)
+	{
+		master_isotope_ptr = mi_it->second;
+		return (master_isotope_ptr);
+	}
+	else if (mi_it != master_isotope_map.end() && replace_if_found == TRUE)
+	{
+		master_isotope_ptr = mi_it->second;
+		master_isotope_init(master_isotope_ptr);
+	}
+	else
+	{
+		n = (int)master_isotope.size();
+		master_isotope.resize((size_t)n + 1);
+		/* Make new master_isotope structure */
+		master_isotope[n] = master_isotope_alloc();
+		master_isotope_ptr = master_isotope[n];
+	}
+	/* set name and z in pointer in master_isotope structure */
+	master_isotope_ptr->name = string_hsave(name);
+/*
+ *   Update map
+ */
+	master_isotope_map[name] = master_isotope_ptr;
+	return (master_isotope_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+class master_isotope * Phreeqc::
+master_isotope_alloc(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *   Allocates space to a master_isotope structure, initializes
+ *      arguments: void
+ *      return: pointer to a master_isotope structure
+ */
+{
+	class master_isotope *master_isotope_ptr = new class master_isotope;
+/*
+ *   set pointers in structure to NULL, variables to zero
+ */
+	master_isotope_init(master_isotope_ptr);
+
+	return (master_isotope_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+master_isotope_init(class master_isotope *master_isotope_ptr)
+/* ---------------------------------------------------------------------- */
+/*
+ *      return: pointer to a master_isotope structure
+ */
+{
+/*
+ *   set pointers in structure to NULL
+ */
+	if (master_isotope_ptr)
+	{
+		master_isotope_ptr->name = NULL;
+		master_isotope_ptr->master = NULL;
+		master_isotope_ptr->elt = NULL;
+		master_isotope_ptr->units = NULL;
+		master_isotope_ptr->standard = 0;
+		master_isotope_ptr->ratio = 0;
+		master_isotope_ptr->moles = 0;
+		master_isotope_ptr->total_is_major = 0;
+		master_isotope_ptr->minor_isotope = 1;
+	}
+
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+class master_isotope * Phreeqc::
+master_isotope_search(const char *name)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for master_isotope.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "master_isotope".
+ *
+ *   Returns:
+ *      pointer to master_isotope structure "master_isotope" where "name" can be found.
+ *      or NULL if not found.
+ */
+	class master_isotope* master_isotope_ptr = NULL;
+/*
+ *   Search list
+ */
+	std::map<std::string, class master_isotope*>::iterator mi_it =
+		master_isotope_map.find(name);
+	if (mi_it != master_isotope_map.end())
+	{
+		master_isotope_ptr = mi_it->second;
+		return (master_isotope_ptr);
+	}
+	return (NULL);
+}
+
+/*
+ *  Utility routines for calculate_value
+ */
+
+/* ---------------------------------------------------------------------- */
+class calculate_value * Phreeqc::
+calculate_value_store(const char *name_in, int replace_if_found)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for calculate_value.
+ *
+ *   Pointer to a calculate_value structure is always returned.
+ *
+ *   If the string is not found, a new entry is made in the map. Pointer to 
+ *      the new structure is returned.
+ *   If "name" is found and replace is true, pointers in old calculate_value structure
+ *      are freed and replaced with additional input.
+ *   If "name" is found and replace is false, the old calculate_value structure is not
+ *      modified and a pointer to it is returned.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "calculate_value".
+ *      replace_if_found input, TRUE means reinitialize calculate_value structure if found
+ *                     FALSE means just return pointer if found.
+ *
+ *   Returns:
+ *      pointer to calculate_value structure "calculate_value" where "name" can be found.
+ */
+	class calculate_value *calculate_value_ptr=NULL;
+/*
+ *   Search list
+ */
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class calculate_value*>::iterator cv_it =
+		calculate_value_map.find(name);
+	if (cv_it != calculate_value_map.end() && replace_if_found == FALSE)
+	{
+		calculate_value_ptr = cv_it->second;
+		return (calculate_value_ptr);
+	}
+	else if (cv_it != calculate_value_map.end() && replace_if_found == TRUE)
+	{
+		calculate_value_ptr = cv_it->second;
+		calculate_value_free(calculate_value_ptr);
+		calculate_value_init(calculate_value_ptr);
+	}
+	else
+	{
+		size_t n = calculate_value.size();
+		calculate_value.resize(n+1);
+		/* Make new calculate_value structure */
+		calculate_value[n] = calculate_value_alloc();
+		calculate_value_ptr = calculate_value[n];
+	}
+	/* set name in calculate_value structure */
+	calculate_value_ptr->name = string_hsave(name_in);
+/*
+ *   Update map
+ */
+	calculate_value_map[name] = calculate_value_ptr;
+	return (calculate_value_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+class calculate_value * Phreeqc::
+calculate_value_alloc(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *   Allocates space to a calculate_value structure, initializes
+ *      arguments: void
+ *      return: pointer to a calculate_value structure
+ */
+{
+	class calculate_value *calculate_value_ptr =
+		new class calculate_value;
+/*
+ *   set pointers in structure to NULL, variables to zero
+ */
+	calculate_value_init(calculate_value_ptr);
+
+	return (calculate_value_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+calculate_value_init(class calculate_value *calculate_value_ptr)
+/* ---------------------------------------------------------------------- */
+/*
+ *      return: pointer to a calculate_value structure
+ */
+{
+/*
+ *   set pointers in structure to NULL
+ */
+	if (calculate_value_ptr)
+	{
+		calculate_value_ptr->name = NULL;
+		calculate_value_ptr->value = 0.0;
+		calculate_value_ptr->commands.clear();
+		calculate_value_ptr->new_def = TRUE;
+		calculate_value_ptr->calculated = FALSE;
+		calculate_value_ptr->linebase = NULL;
+		calculate_value_ptr->varbase = NULL;
+		calculate_value_ptr->loopbase = NULL;
+	}
+
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+class calculate_value * Phreeqc::
+calculate_value_search(const char *name_in)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for calculate_value.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "calculate_value".
+ *
+ *   Returns:
+ *      pointer to calculate_value structure "calculate_value" where "name" can be found.
+ *      or NULL if not found.
+ */
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class calculate_value*>::iterator cv_it =
+		calculate_value_map.find(name);
+	if (cv_it != calculate_value_map.end())
+	{
+		return (cv_it->second);
+	}
+	return (NULL);
+}
+
+/* ---------------------------------------------------------------------- */
+int Phreeqc::
+calculate_value_free(class calculate_value *calculate_value_ptr)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Frees memory allocated within calculate_value[i], does not free calculate_value structure
+ *   Input: i, number of calculate_value
+ *   Return: OK
+ */
+	char cmd[] = "new; quit";
+
+	if (calculate_value_ptr == NULL)
+		return (ERROR);
+	calculate_value_ptr->commands.clear();
+	basic_run(cmd, calculate_value_ptr->linebase,
+			  calculate_value_ptr->varbase, calculate_value_ptr->loopbase);
+	calculate_value_ptr->linebase = NULL;
+	calculate_value_ptr->varbase = NULL;
+	calculate_value_ptr->loopbase = NULL;
+	return (OK);
+}
+
+/*
+ *  Utility routines for isotope_ratio
+ */
+
+/* ---------------------------------------------------------------------- */
+class isotope_ratio * Phreeqc::
+isotope_ratio_store(const char *name_in, int replace_if_found)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for isotope_ratio.
+ *
+ *   Pointer to a isotope_ratio structure is always returned.
+ *
+ *   If the string is not found, a new entry is made in the map. Pointer to 
+ *      the new structure is returned.
+ *   If "name" is found and replace is true, pointers in old isotope_ratio structure
+ *      are freed and replaced with additional input.
+ *   If "name" is found and replace is false, the old isotope_ratio structure is not
+ *      modified and a pointer to it is returned.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "isotope_ratio".
+ *      replace_if_found input, TRUE means reinitialize isotope_ratio structure if found
+ *                     FALSE means just return pointer if found.
+ *
+ *   Returns:
+ *      pointer to isotope_ratio structure "isotope_ratio" where "name" can be found.
+ */
+	class isotope_ratio *isotope_ratio_ptr;
+/*
+ *   Search list
+ */
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_ratio*>::iterator it =
+		isotope_ratio_map.find(name);
+
+	if (it != isotope_ratio_map.end() && replace_if_found == FALSE)
+	{
+		isotope_ratio_ptr = it->second;
+		return (isotope_ratio_ptr);
+	}
+	else if (it != isotope_ratio_map.end() && replace_if_found == TRUE)
+	{
+		isotope_ratio_ptr = it->second;
+		isotope_ratio_init(isotope_ratio_ptr);
+	}
+	else
+	{
+		size_t n = isotope_ratio.size();
+		isotope_ratio.resize(n + 1);
+		/* Make new isotope_ratio structure */
+		isotope_ratio[n] = isotope_ratio_alloc();
+		isotope_ratio_ptr = isotope_ratio[n];
+	}
+	/* set name and z in pointer in isotope_ratio structure */
+	isotope_ratio_ptr->name = string_hsave(name_in);
+/*
+ *   Update map
+ */
+	isotope_ratio_map[name] = isotope_ratio_ptr;
+	return (isotope_ratio_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+class isotope_ratio * Phreeqc::
+isotope_ratio_alloc(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *   Allocates space to a isotope_ratio structure, initializes
+ *      arguments: void
+ *      return: pointer to a isotope_ratio structure
+ */
+{
+	class isotope_ratio* isotope_ratio_ptr =
+		new class isotope_ratio;
+/*
+ *   set pointers in structure to NULL, variables to zero
+ */
+	isotope_ratio_init(isotope_ratio_ptr);
+
+	return (isotope_ratio_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+isotope_ratio_init(class isotope_ratio *isotope_ratio_ptr)
+/* ---------------------------------------------------------------------- */
+/*
+ *      return: pointer to a isotope_ratio structure
+ */
+{
+/*
+ *   set pointers in structure to NULL
+ */
+	if (isotope_ratio_ptr)
+	{
+		isotope_ratio_ptr->name = NULL;
+		isotope_ratio_ptr->isotope_name = NULL;
+		isotope_ratio_ptr->ratio = MISSING;
+		isotope_ratio_ptr->converted_ratio = MISSING;
+	}
+
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+class isotope_ratio * Phreeqc::
+isotope_ratio_search(const char *name_in)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for isotope_ratio.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "isotope_ratio".
+ *
+ *   Returns:
+ *      pointer to isotope_ratio structure "isotope_ratio" where "name" can be found.
+ *      or NULL if not found.
+ */
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_ratio*>::iterator it =
+		isotope_ratio_map.find(name);
+
+	if (it != isotope_ratio_map.end())
+	{
+		return (it->second);
+	}
+	return (NULL);
+}
+
+/*
+ *  Utility routines for isotope_alpha
+ */
+
+/* ---------------------------------------------------------------------- */
+class isotope_alpha * Phreeqc::
+isotope_alpha_store(const char *name_in, int replace_if_found)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for isotope_alpha.
+ *
+ *   Pointer to a isotope_alpha structure is always returned.
+ *
+ *   If the string is not found, a new entry is made in the map. Pointer to 
+ *      the new structure is returned.
+ *   If "name" is found and replace is true, pointers in old isotope_alpha structure
+ *      are freed and replaced with additional input.
+ *   If "name" is found and replace is false, the old isotope_alpha structure is not
+ *      modified and a pointer to it is returned.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "isotope_alpha".
+ *      replace_if_found input, TRUE means reinitialize isotope_alpha structure if found
+ *                     FALSE means just return pointer if found.
+ *
+ *   Returns:
+ *      pointer to isotope_alpha structure "isotope_alpha" where "name" can be found.
+ */
+	class isotope_alpha *isotope_alpha_ptr;
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_alpha*>::iterator it =
+		isotope_alpha_map.find(name);
+
+	if (it != isotope_alpha_map.end() && replace_if_found == FALSE)
+	{
+		return (it->second);
+	}
+	else if (it != isotope_alpha_map.end() && replace_if_found == TRUE)
+	{
+		isotope_alpha_ptr = it->second;
+		isotope_alpha_init(isotope_alpha_ptr);
+	}
+	else
+	{
+		size_t n = isotope_alpha.size();
+		isotope_alpha.resize(n + 1);
+		/* Make new isotope_alpha structure */
+		isotope_alpha[n] = isotope_alpha_alloc();
+		isotope_alpha_ptr = isotope_alpha[n];
+	}
+	/* set name and z in pointer in isotope_alpha structure */
+	isotope_alpha_ptr->name = string_hsave(name_in);
+/*
+ *   Update map
+ */
+	isotope_alpha_map[name] = isotope_alpha_ptr;
+	return (isotope_alpha_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+class isotope_alpha * Phreeqc::
+isotope_alpha_alloc(void)
+/* ---------------------------------------------------------------------- */
+/*
+ *   Allocates space to a isotope_alpha structure, initializes
+ *      arguments: void
+ *      return: pointer to a isotope_alpha structure
+ */
+{
+	class isotope_alpha* isotope_alpha_ptr =
+		new class isotope_alpha;
+/*
+ *   set pointers in structure to NULL, variables to zero
+ */
+	isotope_alpha_init(isotope_alpha_ptr);
+
+	return (isotope_alpha_ptr);
+}
+
+/* ---------------------------------------------------------------------- */
+ int Phreeqc::
+isotope_alpha_init(class isotope_alpha *isotope_alpha_ptr)
+/* ---------------------------------------------------------------------- */
+/*
+ *      return: pointer to a isotope_alpha structure
+ */
+{
+/*
+ *   set pointers in structure to NULL
+ */
+	if (isotope_alpha_ptr)
+	{
+		isotope_alpha_ptr->name = NULL;
+		isotope_alpha_ptr->named_logk = NULL;
+		isotope_alpha_ptr->value = MISSING;
+	}
+
+	return (OK);
+}
+
+/* ---------------------------------------------------------------------- */
+class isotope_alpha * Phreeqc::
+isotope_alpha_search(const char *name_in)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Function locates the string "name" in the map for isotope_alpha.
+ *
+ *   Arguments:
+ *      name    input, character string to be found in "isotope_alpha".
+ *
+ *   Returns:
+ *      pointer to isotope_alpha structure "isotope_alpha" where "name" can be found.
+ *      or NULL if not found.
+ */
+	std::string name = name_in;
+	str_tolower(name);
+	std::map<std::string, class isotope_alpha*>::iterator it =
+		isotope_alpha_map.find(name);
+
+	if (it != isotope_alpha_map.end())
+	{
+		return (it->second);
+	}
+	return (NULL);
+}