vector llnl parameters, removed hash references

PBasic.cpp

@@ -723,7 +723,7 @@ parse(char * l_inbuf, tokenrec ** l_buf)
  * Note: Modification of string length may translate incorrectly [146] */
 
 /*
- *   Search hash list
+ *   Search list
  */
 					PhreeqcPtr->str_tolower(token);
 					std::map<const std::string, BASIC_TOKEN>::const_iterator item;
@@ -2267,7 +2267,7 @@ factor(struct LOC_exec * LINK)
 
 	case tokdh_a:
 	{
-		if (PhreeqcPtr->llnl_count_temp > 0)
+		if (PhreeqcPtr->llnl_temp.size() > 0)
 		{
 			n.UU.val = PhreeqcPtr->a_llnl;
 		}
@@ -2293,7 +2293,7 @@ factor(struct LOC_exec * LINK)
 
 	case tokdh_b:
 	{
-		if (PhreeqcPtr->llnl_count_temp > 0)
+		if (PhreeqcPtr->llnl_temp.size() > 0)
 		{
 			n.UU.val = PhreeqcPtr->b_llnl;
 		}

Phreeqc.cpp

@@ -889,16 +889,6 @@ void Phreeqc::init(void)
 	count_total_steps       = 0;
 	phast                   = FALSE;
 	output_newline          = true;
-	llnl_temp				= 0;
-	llnl_count_temp			= 0;
-	llnl_adh				= 0;
-	llnl_count_adh			= 0;
-	llnl_bdh				= 0;
-	llnl_count_bdh			= 0;
-	llnl_bdot				= 0;
-	llnl_count_bdot			= 0;
-	llnl_co2_coefs			= 0;
-	llnl_count_co2_coefs	= 0;
 	//selected_output_file_name = NULL;
 	dump_file_name			= NULL;
 	remove_unstable_phases  = FALSE;
@@ -1985,46 +1975,11 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 	llnl_co2_coefs			= 0;
 	llnl_count_co2_coefs	= 0;
 	*/
-	llnl_count_temp			= pSrc->llnl_count_temp;
+	llnl_temp               = pSrc->llnl_temp;
-	if (llnl_count_temp > 0)
+	llnl_adh                = pSrc->llnl_adh;
-	{
+	llnl_bdh                = pSrc->llnl_bdh;
-		llnl_temp = (LDBLE *) free_check_null(llnl_temp);
+	llnl_bdot               = pSrc->llnl_bdot;
-		llnl_temp = (LDBLE *) PHRQ_malloc((size_t) llnl_count_temp * sizeof(LDBLE));
+	llnl_co2_coefs     = pSrc->llnl_co2_coefs;
-		if (llnl_temp == NULL) malloc_error();
-		memcpy(llnl_temp, pSrc->llnl_temp, (size_t) llnl_count_temp * sizeof(LDBLE));
-	}
-	llnl_count_adh			= pSrc->llnl_count_adh;
-	if (llnl_count_adh > 0)
-	{
-		llnl_adh = (LDBLE *) free_check_null(llnl_adh);
-		llnl_adh = (LDBLE *) PHRQ_malloc((size_t) llnl_count_adh * sizeof(LDBLE));
-		if (llnl_adh == NULL) malloc_error();
-		memcpy(llnl_adh, pSrc->llnl_adh, (size_t) llnl_count_adh * sizeof(LDBLE));
-	}
-	llnl_count_bdh			= pSrc->llnl_count_bdh;
-	if (llnl_count_bdh > 0)
-	{
-		llnl_bdh = (LDBLE *) free_check_null(llnl_bdh);
-		llnl_bdh = (LDBLE *) PHRQ_malloc((size_t) llnl_count_bdh * sizeof(LDBLE));
-		if (llnl_bdh == NULL) malloc_error();
-		memcpy(llnl_bdh, pSrc->llnl_bdh, (size_t) llnl_count_bdh * sizeof(LDBLE));
-	}
-	llnl_count_bdot			= pSrc->llnl_count_bdot;
-	if (llnl_count_bdot > 0)
-	{
-		llnl_bdot = (LDBLE *) free_check_null(llnl_bdot);
-		llnl_bdot = (LDBLE *) PHRQ_malloc((size_t) llnl_count_bdot * sizeof(LDBLE));
-		if (llnl_bdot == NULL) malloc_error();
-		memcpy(llnl_bdot, pSrc->llnl_bdot, (size_t) llnl_count_bdot * sizeof(LDBLE));
-	}
-	llnl_count_co2_coefs	= pSrc->llnl_count_co2_coefs;
-	if (llnl_count_co2_coefs > 0)
-	{
-		llnl_co2_coefs = (LDBLE *) free_check_null(llnl_co2_coefs);
-		llnl_co2_coefs = (LDBLE *) PHRQ_malloc((size_t) llnl_count_co2_coefs * sizeof(LDBLE));
-		if (llnl_co2_coefs == NULL) malloc_error();
-		memcpy(llnl_co2_coefs, pSrc->llnl_co2_coefs, (size_t) llnl_count_co2_coefs * sizeof(LDBLE));
-	}
 
 	// Not implemented for now
 	SelectedOutput_map = pSrc->SelectedOutput_map;
@@ -2057,17 +2012,6 @@ Phreeqc::InternalCopy(const Phreeqc *pSrc)
 	//remove_unstable_phases  = FALSE;
 	// auto screen_string;
 	spread_length           = 10;
-	/* ---------------------------------------------------------------------- */
-	/*
-	*   Hash definitions
-	*/
-	/*
-	elements_hash_table     = NULL;
-	species_hash_table      = NULL;
-	phases_hash_table       = NULL;
-	logk_hash_table         = NULL;
-	master_isotope_hash_table = NULL;
-	*/
 	/* ----------------------------------------------------------------------
 	*   ISOTOPES
 	* ---------------------------------------------------------------------- */

Phreeqc.h

@@ -721,11 +721,6 @@ public:
 	int read_inv_isotopes(struct inverse *inverse_ptr, char *ptr);
 	int read_inv_phases(struct inverse *inverse_ptr, char *next_char);
 	int read_kinetics(void);
-	int read_line_doubles(char *next_char, LDBLE ** d, int *count_d,
-		int *count_alloc);
-	int read_lines_doubles(char *next_char, LDBLE ** d, int *count_d,
-		int *count_alloc, const char **opt_list,
-		int count_opt_list, int *opt);
 	LDBLE *read_list_doubles(char **ptr, int *count_doubles);
 	int *read_list_ints(char **ptr, int *count_ints, int positive);
 	int *read_list_t_f(char **ptr, int *count_ints);
@@ -1629,9 +1624,8 @@ protected:
 	bool output_newline;
 	inline void Set_output_newline(bool tf) { this->output_newline = tf;}
 	inline bool Get_output_newline() { return this->output_newline;}
-	LDBLE *llnl_temp, *llnl_adh, *llnl_bdh, *llnl_bdot, *llnl_co2_coefs, a_llnl, b_llnl, bdot_llnl;
+	double a_llnl, b_llnl, bdot_llnl;
-	int llnl_count_temp, llnl_count_adh, llnl_count_bdh, llnl_count_bdot,
+	std::vector<double> llnl_temp, llnl_adh, llnl_bdh, llnl_bdot, llnl_co2_coefs;
-		llnl_count_co2_coefs;
 
 	//char *selected_output_file_name;
 	std::map<int, SelectedOutput> SelectedOutput_map;

basicsubs.cpp

@@ -722,7 +722,7 @@ dh_bdot(const char* name)
 	char token[MAX_LENGTH];
 	struct species* s_ptr;
 	double b = -999.99;
-	if (llnl_count_temp > 0)
+	if (llnl_temp.size() > 0)
 	{
 		b = bdot_llnl;
 	}

global_structures.h

@@ -149,16 +149,7 @@
 #endif
 #define REF_PRES_PASCAL 1.01325E5   /* Reference pressure: 1 atm */
 #define MAX_P_NONLLNL 1500.0
-/*
+
- *   Hash definitions
- */
-# define SegmentSize		    256
-# define SegmentSizeShift	  8	/* log2(SegmentSize) */
-# define DirectorySize	    256
-# define DirectorySizeShift      8	/* log2(DirectorySize)  */
-# define Prime1			  37
-# define Prime2			  1048583
-# define DefaultMaxLoadFactor   5
 //
 // Typedefs and structure definitions
 //

isotopes.cpp

@@ -1304,11 +1304,11 @@ master_isotope_store(const char *name, int replace_if_found)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for master_isotope.
+ *   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 hash table. Pointer to 
+ *   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.
@@ -1607,7 +1607,7 @@ isotope_ratio_store(const char *name_in, int replace_if_found)
  *
  *   Pointer to a isotope_ratio structure is always returned.
  *
- *   If the string is not found, a new entry is made in the hash table. Pointer to 
+ *   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.

mainsubs.cpp

@@ -71,26 +71,6 @@ initialize(void)
 	   Initialize llnl aqueous model parameters
 	 */
 	a_llnl = b_llnl = 0.0;
-	llnl_temp = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_temp == NULL)
-		malloc_error();
-	llnl_count_temp = 0;
-	llnl_adh = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_adh == NULL)
-		malloc_error();
-	llnl_count_adh = 0;
-	llnl_bdh = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_bdh == NULL)
-		malloc_error();
-	llnl_count_bdh = 0;
-	llnl_bdot = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_bdot == NULL)
-		malloc_error();
-	llnl_count_bdot = 0;
-	llnl_co2_coefs = (LDBLE *) PHRQ_malloc(sizeof(LDBLE));
-	if (llnl_co2_coefs == NULL)
-		malloc_error();
-	llnl_count_co2_coefs = 0;
     // new PBasic
 	basic_interpreter = new PBasic(this, phrq_io);
 	// allocate one change_surf

model.cpp

@@ -53,7 +53,7 @@ model(void)
 	  input_error++;
 	  error_msg("Cannot use PITZER and SIT data blocks in same run (database + input file).", STOP);
 	}
-	if ((pitzer_model == TRUE || sit_model == TRUE) && llnl_count_temp >0)
+	if ((pitzer_model == TRUE || sit_model == TRUE) && llnl_temp.size() > 0)
 	{
 		input_error++;
 		error_msg("Cannot use LLNL_AQUEOUS_MODEL_PARAMETERS with PITZER or SIT data blocks in same run (database + input file).", STOP);
@@ -570,17 +570,17 @@ gammas(LDBLE mu)
 	/*
 	 *   LLNL temperature dependence
 	 */
-	if (llnl_count_temp > 0)
+	if (llnl_temp.size() > 0)
 	{
 		ifirst = 0;
-		ilast = llnl_count_temp;
+		ilast = (int)llnl_temp.size();
-		if (tc_x < llnl_temp[0] || tc_x > llnl_temp[llnl_count_temp - 1])
+		if (tc_x < llnl_temp[0] || tc_x > llnl_temp[llnl_temp.size() - 1])
 		{
 			error_msg
 				("Temperature out of range of LLNL_AQUEOUS_MODEL parameters",
 				 STOP);
 		}
-		for (i = 0; i < llnl_count_temp; i++)
+		for (i = 0; i < (int)llnl_temp.size(); i++)
 		{
 			if (tc_x >= llnl_temp[i])
 				ifirst = i;
@@ -629,7 +629,7 @@ gammas(LDBLE mu)
 						  (2 * muhalf * (muhalf + 1.0) * (muhalf + 1.0)) -
 						  0.3);
 	c2 = -a / (2 * muhalf);
-	if (llnl_count_temp > 0)
+	if (llnl_temp.size() > 0)
 	{
 		c2_llnl = -a_llnl / (2 * muhalf);
 	}
@@ -725,7 +725,7 @@ gammas(LDBLE mu)
 				}
 				else if (s_x[i]->exch_gflag == 7 && s_x[i]->alk > 0)
 				{
-					if (llnl_count_temp > 0)
+					if (llnl_temp.size() > 0)
 					{
 						s_x[i]->lg =
 							coef * (-a_llnl * muhalf * z * z /
@@ -805,7 +805,7 @@ gammas(LDBLE mu)
 			}
 			break;
 		case 7:				/* LLNL */
-			if (llnl_count_temp > 0)
+			if (llnl_temp.size() > 0)
 			{
 				if (s_x[i]->z == 0)
 				{
@@ -834,7 +834,7 @@ gammas(LDBLE mu)
 			}
 			break;
 		case 8:				/* LLNL CO2 */
-			if (llnl_count_temp > 0)
+			if (llnl_temp.size() > 0)
 			{
 				s_x[i]->lg = log_g_co2;
 				s_x[i]->dg = dln_g_co2 * s_x[i]->moles;
@@ -2690,7 +2690,7 @@ calc_gas_pressures(void)
 		 * Fixed-volume gas phase reacting with a solution
 		 * Change pressure used in logK to pressure of gas phase
 		 */
-		if (gas_phase_ptr->Get_total_p() > MAX_P_NONLLNL && llnl_count_temp <= 0)
+		if (gas_phase_ptr->Get_total_p() > MAX_P_NONLLNL && llnl_temp.size() == 0)
 		{
 			gas_phase_ptr->Set_total_moles(0);
 			for (size_t i = 0; i < gas_phase_ptr->Get_gas_comps().size(); i++)
@@ -3686,7 +3686,7 @@ reset(void)
 				//{
 				//	patm_x = ( 1 * patm_x + p_sat) / 2.0;
 				//}
-				if (llnl_count_temp <= 0)
+				if (llnl_temp.size() == 0)
 				{
 					if (patm_x > MAX_P_NONLLNL)
 						patm_x = MAX_P_NONLLNL;

prep.cpp

@@ -5480,7 +5480,7 @@ calc_vm(LDBLE tc, LDBLE pa)
  *    b4 = logk[vmi4], or
  *	  coef(tc) = millero[3] + millero[4] * tc + millero[5] * tc^2
  */
-	if (llnl_count_temp > 0) return OK;
+	if (llnl_temp.size() > 0) return OK;
 	LDBLE pb_s = 2600. + pa * 1.01325, TK_s = tc + 45.15, sqrt_mu = sqrt(mu_x); 
 	for (int i = 0; i < (int)this->s_x.size(); i++)
 	{

print.cpp

@@ -597,7 +597,7 @@ print_gas_phase(void)
 	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_count_temp <= 0)
+	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");

read.cpp

@@ -9243,25 +9243,22 @@ int Phreeqc::
 read_llnl_aqueous_model_parameters(void)
 /* ---------------------------------------------------------------------- */
 {
-/*
+	/*
- *      Reads aqueous model parameters
+	 *      Reads aqueous model parameters
- *
+	 *
- *      Arguments:
+	 *      Arguments:
- *	 none
+	 *	 none
- *
+	 *
- *      Returns:
+	 *      Returns:
- *	 KEYWORD if keyword encountered, input_error may be incremented if
+	 *	 KEYWORD if keyword encountered, input_error may be incremented if
- *		    a keyword is encountered in an unexpected position
+	 *		    a keyword is encountered in an unexpected position
- *	 EOF     if eof encountered while reading mass balance concentrations
+	 *	 EOF     if eof encountered while reading mass balance concentrations
- *	 ERROR   if error occurred reading data
+	 *	 ERROR   if error occurred reading data
- *
+	 *
- */
+	 */
-	int i, count_alloc;
-	char token[MAX_LENGTH];
-
 	int return_value, opt;
-	char *next_char;
+	char* next_char;
-	const char *opt_list[] = {
+	const char* opt_list[] = {
 		"temperatures",			/* 0 */
 		"temperature",			/* 1 */
 		"temp",					/* 2 */
@@ -9277,21 +9274,23 @@ read_llnl_aqueous_model_parameters(void)
 		"co2_coefs"				/* 12 */
 	};
 	int count_opt_list = 13;
-/*
+	/*
- *   Initialize
+	 *   Initialize
- */
+	 */
-/*
+	 /*
- *   Read aqueous model parameters
+	  *   Read aqueous model parameters
- */
+	  */
 	return_value = UNKNOWN;
-	opt = get_option(opt_list, count_opt_list, &next_char);
+	int opt_save = OPTION_DEFAULT;
+	opt_save = OPTION_DEFAULT;
 	for (;;)
 	{
-		next_char = line;
+		opt = get_option(opt_list, count_opt_list, &next_char);
-		if (opt >= 0)
+		if (opt == OPTION_DEFAULT)
 		{
-			copy_token(token, &next_char, &i);
+			opt = opt_save;
 		}
+		opt_save = OPTION_DEFAULT;
 		switch (opt)
 		{
 		case OPTION_EOF:		/* end of file */
@@ -9304,112 +9303,98 @@ read_llnl_aqueous_model_parameters(void)
 		case OPTION_ERROR:
 			input_error++;
 			error_msg
-				("Unknown input in LLNL_AQUEOUS_MODEL_PARAMETERS keyword.",
+			("Unknown input in LLNL_AQUEOUS_MODEL_PARAMETERS keyword.",
-				 CONTINUE);
+				CONTINUE);
 			error_msg(line_save, CONTINUE);
 			break;
-
-/*
- * New component
- */
 		case 0:				/* temperatures */
 		case 1:				/* temperature */
 		case 2:				/* temp */
-			count_alloc = 1;
+		{
-			llnl_count_temp = 0;
+			std::istringstream iss(next_char);
-			i = read_lines_doubles(next_char, &(llnl_temp),
+			while (iss >> dummy)
-								   &(llnl_count_temp), &(count_alloc),
+			{
-								   opt_list, count_opt_list, &opt);
+				llnl_temp.push_back(dummy);
-			/*
+			}
-			   ptr = next_char;
+			opt_save = 2;
-			   llnl_temp = read_list_doubles(&ptr, &count);
+		}
-			   llnl_count_temp = count;
+		break;
-			 */
-			break;
 		case 3:				/* adh */
 		case 4:				/* debye_huckel_a */
 		case 5:				/* dh_a */
-			count_alloc = 1;
+		{
-			llnl_count_adh = 0;
+			std::istringstream iss(next_char);
-			i = read_lines_doubles(next_char, &(llnl_adh), &(llnl_count_adh),
+			while (iss >> dummy)
-								   &(count_alloc), opt_list, count_opt_list,
+			{
-								   &opt);
+				llnl_adh.push_back(dummy);
-			/*
+			}
-			   ptr = next_char;
+			opt_save = 5;
-			   llnl_adh = read_list_doubles(&ptr, &count);
+		}
-			   llnl_count_adh = count;
+		break;
-			 */
-			break;
 		case 6:				/* bdh */
 		case 7:				/* debye_huckel_b */
 		case 8:				/* dh_b */
-			count_alloc = 1;
+		{
-			llnl_count_bdh = 0;
+			std::istringstream iss(next_char);
-			i = read_lines_doubles(next_char, &(llnl_bdh), &(llnl_count_bdh),
+			while (iss >> dummy)
-								   &(count_alloc), opt_list, count_opt_list,
+			{
-								   &opt);
+				llnl_bdh.push_back(dummy);
-			/*
+			}
-			   ptr = next_char;
+			opt_save = 8;
-			   llnl_bdh = read_list_doubles(&ptr, &count);
+		}
-			   llnl_count_bdh = count;
+		break;
-			 */
-			break;
 		case 9:				/* bdot */
 		case 10:				/* b_dot */
-			count_alloc = 1;
+		{
-			llnl_count_bdot = 0;
+			std::istringstream iss(next_char);
-			i = read_lines_doubles(next_char, &(llnl_bdot),
+			while (iss >> dummy)
-								   &(llnl_count_bdot), &(count_alloc),
+			{
-								   opt_list, count_opt_list, &opt);
+				llnl_bdot.push_back(dummy);
-			/*
+			}
-			   ptr = next_char;
+			opt_save = 10;
-			   llnl_bdot = read_list_doubles(&ptr, &count);
+		}
-			   llnl_count_bdot = count;
+		break;
-			 */
-			break;
 		case 11:				/* c_co2 */
 		case 12:				/* co2_coefs */
-			count_alloc = 1;
+		{
-			llnl_count_co2_coefs = 0;
+			std::istringstream iss(next_char);
-			i = read_lines_doubles(next_char, &(llnl_co2_coefs),
+			while (iss >> dummy)
-								   &(llnl_count_co2_coefs), &(count_alloc),
+			{
-								   opt_list, count_opt_list, &opt);
+				llnl_co2_coefs.push_back(dummy);
-			/*
+			}
-			   ptr = next_char;
+			opt_save = 12;
-			   llnl_co2_coefs = read_list_doubles(&ptr, &count);
+		}
-			   llnl_count_co2_coefs = count;
+		break;
-			 */
-			break;
 		}
 		return_value = check_line_return;
 		if (return_value == EOF || return_value == KEYWORD)
 			break;
 	}
 	/* check consistency */
-	if ((llnl_count_temp <= 0) ||
+	if ((llnl_temp.size() == 0) ||
-		(llnl_count_temp != llnl_count_adh) ||
+		(llnl_temp.size() != llnl_adh.size()) ||
-		(llnl_count_temp != llnl_count_bdh) ||
+		(llnl_temp.size() != llnl_bdh.size()) ||
-		(llnl_count_temp != llnl_count_bdot))
+		(llnl_temp.size() != llnl_bdot.size()))
 	{
 		error_msg
-			("Must define equal number (>0) of temperatures, dh_a, dh_b, and bdot parameters\nin LLNL_AQUEOUS_MODEL",
+		("Must define equal number (>0) of temperatures, dh_a, dh_b, and bdot parameters\nin LLNL_AQUEOUS_MODEL",
-			 CONTINUE);
+			CONTINUE);
 		input_error++;
 	}
-	if (llnl_count_co2_coefs != 5)
+	if (llnl_co2_coefs.size() != 5)
 	{
 		error_msg
-			("Must define 5 CO2 activity coefficient parameters in LLNL_AQUEOUS_MODEL",
+		("Must define 5 CO2 activity coefficient parameters in LLNL_AQUEOUS_MODEL",
-			 CONTINUE);
+			CONTINUE);
 		input_error++;
 	}
-	for (i = 1; i < llnl_count_temp; i++)
+	for (size_t i = 1; i < llnl_temp.size(); i++)
 	{
 		if (llnl_temp[i - 1] > llnl_temp[i])
 		{
 			error_msg
-				("Temperatures must be in ascending order in LLNL_AQUEOUS_MODEL",
+			("Temperatures must be in ascending order in LLNL_AQUEOUS_MODEL",
-				 CONTINUE);
+				CONTINUE);
 			input_error++;
 		}
 	}
@@ -9417,119 +9402,6 @@ read_llnl_aqueous_model_parameters(void)
 	return (return_value);
 }
 
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_lines_doubles(char *next_char, LDBLE ** d, int *count_d,
-				   int *count_alloc, const char **opt_list,
-				   int count_opt_list, int *opt)
-/* ---------------------------------------------------------------------- */
-{
-/*
- *      Reads LDBLEs on line starting at next_char
- *      and on succeeding lines. Appends to d.
- *      Stops at KEYWORD, OPTION, and EOF
- *
- *      Input Arguments:
- *	 next_char    points to line to read from
- *	 d	    points to array of LDBLEs, must be malloced
- *	 count_d      number of elements in array
- *	 count_alloc  number of elements malloced
- *
- *      Output Arguments:
- *	 d	    points to array of LDBLEs, may have been
- *			  realloced
- *	 count_d      updated number of elements in array
- *	 count_alloc  updated of elements malloced
- *
- *      Returns:
- *	 KEYWORD
- *	 OPTION
- *	 EOF
- *	 ERROR if any errors reading LDBLEs
- */
-
-	if (read_line_doubles(next_char, d, count_d, count_alloc) == ERROR)
-	{
-		return (ERROR);
-	}
-	for (;;)
-	{
-		*opt = get_option(opt_list, count_opt_list, &next_char);
-		if (*opt == OPTION_KEYWORD || *opt == OPTION_EOF
-			|| *opt == OPTION_ERROR)
-		{
-			break;
-		}
-		else if (*opt >= 0)
-		{
-			break;
-		}
-		next_char = line;
-		if (read_line_doubles(next_char, d, count_d, count_alloc) == ERROR)
-		{
-			return (ERROR);
-		}
-	}
-	return (OK);
-}
-
-/* ---------------------------------------------------------------------- */
-int Phreeqc::
-read_line_doubles(char *next_char, LDBLE ** d, int *count_d, int *count_alloc)
-/* ---------------------------------------------------------------------- */
-{
-	int i, j, l, n;
-	LDBLE value;
-	char token[MAX_LENGTH];
-
-	for (;;)
-	{
-		j = copy_token(token, &next_char, &l);
-		if (j == EMPTY)
-		{
-			break;
-		}
-		if (j != DIGIT)
-		{
-			return (ERROR);
-		}
-		if (replace("*", " ", token) == TRUE)
-		{
-			if (sscanf(token, "%d" SCANFORMAT, &n, &value) != 2)
-			{
-				return (ERROR);
-			}
-		}
-		else
-		{
-			(void)sscanf(token, SCANFORMAT, &value);
-			n = 1;
-		}
-		for (;;)
-		{
-			if ((*count_d) + n > (*count_alloc))
-			{
-				*count_alloc *= 2;
-				*d = (LDBLE *) PHRQ_realloc(*d,
-											(size_t) (*count_alloc) *
-											sizeof(LDBLE));
-				if (*d == NULL)
-					malloc_error();
-			}
-			else
-			{
-				break;
-			}
-		}
-		for (i = 0; i < n; i++)
-		{
-			(*d)[(*count_d) + i] = value;
-		}
-		*count_d += n;
-	}
-	return (OK);
-}
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 next_keyword_or_option(const char **opt_list, int count_opt_list)

structures.cpp

@@ -137,7 +137,7 @@ clean_up(void)
 		rate_free(&rates[j]);
 	}
 	rates.clear();
-	/* logk hash table */
+	/* logk table */
 	for (j = 0; j < (int)logk.size(); j++)
 	{
 		logk[j]->add_logk.clear();
@@ -168,13 +168,13 @@ clean_up(void)
 	rate_free(user_print);
 	user_print = (struct rate*)free_check_null(user_print);
 	/*
-	   Free llnl aqueous model parameters
+	   Clear llnl aqueous model parameters
 	 */
-	llnl_temp = (LDBLE*)free_check_null(llnl_temp);
+	llnl_temp.clear();
-	llnl_adh = (LDBLE*)free_check_null(llnl_adh);
+	llnl_adh.clear();
-	llnl_bdh = (LDBLE*)free_check_null(llnl_bdh);
+	llnl_bdh.clear();
-	llnl_bdot = (LDBLE*)free_check_null(llnl_bdot);
+	llnl_bdot.clear();
-	llnl_co2_coefs = (LDBLE*)free_check_null(llnl_co2_coefs);
+	llnl_co2_coefs.clear();
 	/*
 	 * Copier space
 	 */
@@ -226,7 +226,7 @@ clean_up(void)
 	pitzer_clean_up();
 	/* sit */
 	sit_clean_up();
-	/* hash tables */
+	/* elements, species, phases*/
 	elements_map.clear();
 	species_map.clear();
 	phases_map.clear();
@@ -253,12 +253,6 @@ clean_up(void)
 	last_title_x.clear();
 	count_inverse = 0;
 
-	llnl_count_temp = 0;
-	llnl_count_adh = 0;
-	llnl_count_bdh = 0;
-	llnl_count_bdot = 0;
-	llnl_count_co2_coefs = 0;
-
 	default_data_base = (char *) free_check_null(default_data_base);
 	sformatf_buffer = (char *) free_check_null(sformatf_buffer);
 	return (OK);
@@ -3145,7 +3139,7 @@ logk_search(const char *name_in)
 /* ---------------------------------------------------------------------- */
 {
 /*
- *   Function locates the string "name" in the hash table for logk.
+ *   Function locates the string "name" in the map for logk.
  *
  *   Arguments:
  *      name    input, character string to be found in "logk".

utilities.cpp

@@ -163,7 +163,7 @@ calc_rho_0(LDBLE tc, LDBLE pa)
         Wagner and Pruss, 2002, JPCRD 31, 387, eqn. 2.6, along the saturation pressure line +
 		interpolation 0 - 300 oC, 0.006 - 1000 atm...
     */
-	if (llnl_count_temp > 0) return OK;
+	if (llnl_temp.size() > 0) return OK;
 	if (tc > 350.)
 	{
 		if (need_temp_msg < 1)
@@ -223,7 +223,7 @@ calc_dielectrics(LDBLE tc, LDBLE pa)
 	              and Fernandez et al., 1997, JPCRD 26, 1125, show its correctness)
 	   + d(eps)/d(P), Debye-Hueckel A and B, and Av (for Av, see Pitzer et al., 1984, JPCRD 13, p. 4)
     */
-	if (llnl_count_temp > 0) return OK;
+	if (llnl_temp.size() > 0) return OK;
 	if (tc > 350.)
 	{
 		tc = 350.;
@@ -1449,41 +1449,8 @@ status(int count, const char *str, bool rk_string)
 	return (OK);
 }
 #endif /*PHREEQCI_GUI */
-/*
-** Dynamic hashing, after CACM April 1988 pp 446-457, by Per-Ake Larson.
-** Coded into C, with minor code improvements, and with hsearch(3) interface,
-** by ejp@ausmelb.oz, Jul 26, 1988: 13:16;
-** also, hcreate/hdestroy routines added to simulate hsearch(3).
-**
-** These routines simulate hsearch(3) and family, with the important
-** difference that the hash table is dynamic - can grow indefinitely
-** beyond its original size (as supplied to hcreate()).
-**
-** Performance appears to be comparable to that of hsearch(3).
-** The 'source-code' options referred to in hsearch(3)'s 'man' page
-** are not implemented; otherwise functionality is identical.
-**
-** Compilation controls:
-** DEBUG controls some informative traces, mainly for debugging.
-** HASH_STATISTICS causes HashAccesses and HashCollisions to be maintained;
-** when combined with DEBUG, these are displayed by hdestroy().
-**
-** Problems & fixes to ejp@ausmelb.oz. WARNING: relies on pre-processor
-** concatenation property, in probably unnecessary code 'optimisation'.
-** Esmond Pitt, Austec (Asia/Pacific) Ltd
-** ...!uunet.UU.NET!munnari!ausmelb!ejp,ejp@ausmelb.oz
-*/
-
 # include	<assert.h>
 
-/*
-** Fast arithmetic, relying on powers of 2,
-** and on pre-processor concatenation property
-*/
-
-/* rewrote to remove MUL and DIV */
-//# define MOD(x,y)		((x) & ((y)-1))
-
 /* ---------------------------------------------------------------------- */
 int Phreeqc::
 string_trim(char *str)