exchange_modify is working.

changed list of comps to map of comps.

made sure that description changes were captured for solution, equilibrium_phases, and exchange.

surface is next.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3725 1feff8c3-07ed-0310-ac33-dd36852eb9cd

ExchComp.cxx

@@ -188,7 +188,7 @@ cxxExchComp::get_master()
 }
 
 struct exch_comp *
-cxxExchComp::cxxExchComp2exch_comp(std::list < cxxExchComp > &el)
+	cxxExchComp::cxxExchComp2exch_comp(std::map < std::string, cxxExchComp > &el)
 		//
 		// Builds exch_comp structure from of cxxExchComp 
 		//
@@ -200,20 +200,20 @@ cxxExchComp::cxxExchComp2exch_comp(std::list < cxxExchComp > &el)
 		malloc_error();
 
 	int i = 0;
-	for (std::list < cxxExchComp >::iterator it = el.begin(); it != el.end();
+	for (std::map < std::string, cxxExchComp >::iterator it = el.begin(); it != el.end();
 		 ++it)
 	{
-		exch_comp_ptr[i].formula = it->formula;
-		exch_comp_ptr[i].formula_z = it->formula_z;
-		exch_comp_ptr[i].totals = it->totals.elt_list();
-		exch_comp_ptr[i].moles = it->moles;
-		exch_comp_ptr[i].formula_totals = it->formula_totals.elt_list();
-		exch_comp_ptr[i].la = it->la;
-		exch_comp_ptr[i].charge_balance = it->charge_balance;
-		exch_comp_ptr[i].phase_name = it->phase_name;
-		exch_comp_ptr[i].phase_proportion = it->phase_proportion;
-		exch_comp_ptr[i].rate_name = it->rate_name;
-		exch_comp_ptr[i].master = it->get_master();
+		exch_comp_ptr[i].formula = (*it).second.formula;
+		exch_comp_ptr[i].formula_z = (*it).second.formula_z;
+		exch_comp_ptr[i].totals = (*it).second.totals.elt_list();
+		exch_comp_ptr[i].moles = (*it).second.moles;
+		exch_comp_ptr[i].formula_totals = (*it).second.formula_totals.elt_list();
+		exch_comp_ptr[i].la = (*it).second.la;
+		exch_comp_ptr[i].charge_balance = (*it).second.charge_balance;
+		exch_comp_ptr[i].phase_name = (*it).second.phase_name;
+		exch_comp_ptr[i].phase_proportion = (*it).second.phase_proportion;
+		exch_comp_ptr[i].rate_name = (*it).second.rate_name;
+		exch_comp_ptr[i].master = (*it).second.get_master();
 		i++;
 	}
 	return (exch_comp_ptr);
@@ -282,40 +282,41 @@ cxxExchComp::dump_raw(std::ostream & s_oss, unsigned int indent) const
 
 	// Exch_Comp element and attributes
 
-	s_oss << indent0 << "-formula               " << this->
-		formula << std::endl;
-	s_oss << indent0 << "-moles                 " << this->moles << std::endl;
-	s_oss << indent0 << "-la                    " << this->la << std::endl;
-	s_oss << indent0 << "-charge_balance        " << this->
-		charge_balance << std::endl;
+	s_oss << indent0 << "-formula               " << this->formula << std::endl;
+
+	//s_oss << indent1 << "# critical values" << std::endl;
+
+	// totals
+	s_oss << indent1;
+	s_oss << "-totals" << std::endl;
+	this->totals.dump_raw(s_oss, indent + 2);
+
+	s_oss << indent1 << "-charge_balance        " << this->charge_balance << std::endl;
+
+	//s_oss << indent1 << "# Noncritical values" << std::endl;
+	s_oss << indent1 << "-moles                 " << this->moles << std::endl;
+	s_oss << indent1 << "-la                    " << this->la << std::endl;
+
 	if (this->phase_name != NULL)
 	{
-		s_oss << indent0 << "-phase_name            " << this->
-			phase_name << std::endl;
+		s_oss << indent1 << "-phase_name            " << this->phase_name << std::endl;
 	}
 	if (this->rate_name != NULL)
 	{
-		s_oss << indent0 << "-rate_name             " << this->
-			rate_name << std::endl;
+		s_oss << indent1 << "-rate_name             " << this->rate_name << std::endl;
 	}
-	s_oss << indent0 << "-phase_proportion              " << this->
-		phase_proportion << std::endl;
-	s_oss << indent0 << "-formula_z                     " << this->
-		formula_z << std::endl;
-
-	// totals
-	s_oss << indent0;
-	s_oss << "-totals" << std::endl;
-	this->totals.dump_raw(s_oss, indent + 1);
+	s_oss << indent1 << "-phase_proportion      " << this->phase_proportion << std::endl;
+	s_oss << indent1 << "-formula_z             " << this->formula_z << std::endl;
 
 	// formula_totals
-	s_oss << indent0;
+	s_oss << indent1;
 	s_oss << "-formula_totals" << std::endl;
-	this->formula_totals.dump_raw(s_oss, indent + 1);
+	this->formula_totals.dump_raw(s_oss, indent + 2);
+
 }
 
 void
-cxxExchComp::read_raw(CParser & parser)
+cxxExchComp::read_raw(CParser & parser, bool check)
 {
 	std::string str;
 
@@ -496,36 +497,39 @@ cxxExchComp::read_raw(CParser & parser)
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
 	}
-	// members that must be defined
-	if (formula_defined == false)
+	if (check)
 	{
-		parser.incr_input_error();
-		parser.error_msg("Formula not defined for ExchComp input.",
-						 CParser::OT_CONTINUE);
-	}
-	if (moles_defined == false)
-	{
-		parser.incr_input_error();
-		parser.error_msg("Moles not defined for ExchComp input.",
-						 CParser::OT_CONTINUE);
-	}
-	if (la_defined == false)
-	{
-		parser.incr_input_error();
-		parser.error_msg("La not defined for ExchComp input.",
-						 CParser::OT_CONTINUE);
-	}
-	if (charge_balance_defined == false)
-	{
-		parser.incr_input_error();
-		parser.error_msg("Charge_balance not defined for ExchComp input.",
-						 CParser::OT_CONTINUE);
-	}
-	if (formula_z_defined == false)
-	{
-		parser.incr_input_error();
-		parser.error_msg("Formula_z not defined for ExchComp input.",
-						 CParser::OT_CONTINUE);
+		// members that must be defined
+		if (formula_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Formula not defined for ExchComp input.",
+				CParser::OT_CONTINUE);
+		}
+		if (moles_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Moles not defined for ExchComp input.",
+				CParser::OT_CONTINUE);
+		}
+		if (la_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("La not defined for ExchComp input.",
+				CParser::OT_CONTINUE);
+		}
+		if (charge_balance_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Charge_balance not defined for ExchComp input.",
+				CParser::OT_CONTINUE);
+		}
+		if (formula_z_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Formula_z not defined for ExchComp input.",
+				CParser::OT_CONTINUE);
+		}
 	}
 }
 void

ExchComp.h

@@ -22,14 +22,14 @@ class cxxExchComp
 
 	struct master *get_master();
 
-	static struct exch_comp *cxxExchComp2exch_comp(std::list < cxxExchComp >
+	static struct exch_comp *cxxExchComp2exch_comp(std::map < std::string, cxxExchComp >
 												   &el);
 
 	void dump_xml(std::ostream & os, unsigned int indent = 0) const;
 
 	void dump_raw(std::ostream & s_oss, unsigned int indent) const;
 
-	void read_raw(CParser & parser);
+	void read_raw(CParser & parser, bool check=true);
 
 	char *get_formula() const
 	{

Exchange.cxx

@@ -46,7 +46,8 @@ cxxNumKeyword()
 	for (i = 0; i < exchange_ptr->count_comps; i++)
 	{
 		cxxExchComp ec(&(exchange_ptr->comps[i]));
-		exchComps.push_back(ec);
+		std::string str(ec.get_formula());
+		exchComps[str] = ec;
 	}
 
 
@@ -160,7 +161,8 @@ cxxNumKeyword()
 			ec.set_totals(elt_list, count_elts);
 
 			// add to comp list
-			this->exchComps.push_back(ec);
+			std::string str(ec.get_formula());
+			this->exchComps[str] = ec;
 		}
 	}
 }
@@ -172,10 +174,10 @@ cxxExchange::~cxxExchange()
 bool
 cxxExchange::get_related_phases()
 {
-	for (std::list < cxxExchComp >::const_iterator it =
+	for (std::map < std::string, cxxExchComp >::const_iterator it =
 		 this->exchComps.begin(); it != this->exchComps.end(); ++it)
 	{
-		if (it->get_phase_name() == NULL)
+		if ((*it).second.get_phase_name() == NULL)
 			continue;
 		return (true);
 	}
@@ -185,10 +187,10 @@ cxxExchange::get_related_phases()
 bool
 cxxExchange::get_related_rate()
 {
-	for (std::list < cxxExchComp >::const_iterator it =
+	for (std::map < std::string, cxxExchComp >::const_iterator it =
 		 this->exchComps.begin(); it != this->exchComps.end(); ++it)
 	{
-		if (it->get_rate_name() == NULL)
+		if ((*it).second.get_rate_name() == NULL)
 			continue;
 		return (true);
 	}
@@ -213,8 +215,7 @@ cxxExchange::cxxExchange2exchange()
 	exchange_ptr->related_rate = (int) this->get_related_rate();
 	exchange_ptr->pitzer_exchange_gammas = (int) this->pitzer_exchange_gammas;
 	exchange_ptr->count_comps = (int) this->exchComps.size();
-	exchange_ptr->comps =
-		(struct exch_comp *) free_check_null(exchange_ptr->comps);
+	exchange_ptr->comps = (struct exch_comp *) free_check_null(exchange_ptr->comps);
 	exchange_ptr->comps = cxxExchComp::cxxExchComp2exch_comp(this->exchComps);
 	return (exchange_ptr);
 }
@@ -244,10 +245,10 @@ cxxExchange::dump_xml(std::ostream & s_oss, unsigned int indent) const
 	// components
 	s_oss << indent1;
 	s_oss << "<component " << std::endl;
-	for (std::list < cxxExchComp >::const_iterator it = exchComps.begin();
+	for (std::map < std::string, cxxExchComp >::const_iterator it = exchComps.begin();
 		 it != exchComps.end(); ++it)
 	{
-		it->dump_xml(s_oss, indent + 2);
+		(*it).second.dump_xml(s_oss, indent + 2);
 	}
 
 	return;
@@ -277,12 +278,12 @@ cxxExchange::dump_raw(std::ostream & s_oss, unsigned int indent) const
 		pitzer_exchange_gammas << std::endl;
 
 	// exchComps structures
-	for (std::list < cxxExchComp >::const_iterator it = exchComps.begin();
+	for (std::map < std::string, cxxExchComp >::const_iterator it = exchComps.begin();
 		 it != exchComps.end(); ++it)
 	{
 		s_oss << indent1;
 		s_oss << "-component" << std::endl;
-		it->dump_raw(s_oss, indent + 2);
+		(*it).second.dump_raw(s_oss, indent + 2);
 	}
 
 	return;
@@ -353,8 +354,33 @@ cxxExchange::read_raw(CParser & parser, bool check)
 		case 1:				// component
 			{
 				cxxExchComp ec;
-				ec.read_raw(parser);
-				this->exchComps.push_back(ec);
+
+				// preliminary read
+				std::istream::pos_type pos = parser.tellg();
+				CParser::ECHO_OPTION eo = parser.get_echo_file();
+				parser.set_echo_file(CParser::EO_NONE);
+				CParser::ECHO_OPTION eo_s = parser.get_echo_stream();
+				parser.set_echo_stream(CParser::EO_NONE);
+				ec.read_raw(parser, false);
+				parser.set_echo_file(eo);
+				parser.set_echo_file(eo_s);
+
+				if (this->exchComps.find(ec.get_formula()) != this->exchComps.end())
+				{
+					cxxExchComp & comp = this->exchComps.find(ec.get_formula())->second;
+					parser.seekg(pos).clear();
+					parser.seekg(pos);
+					comp.read_raw(parser, false);
+				}
+				else
+				{
+					parser.seekg(pos).clear();
+					parser.seekg(pos);
+					cxxExchComp ec1;
+					ec1.read_raw(parser, false);
+					std::string str(ec1.get_formula());
+					this->exchComps[str] = ec1;
+				}
 			}
 			useLastLine = true;
 			break;
@@ -375,6 +401,7 @@ cxxExchange::read_raw(CParser & parser, bool check)
 		}
 	}
 }
+#ifdef SKIP
 void
 cxxExchange::add(const cxxExchange & addee, double extensive)
 		//
@@ -410,7 +437,48 @@ cxxExchange::add(const cxxExchange & addee, double extensive)
 	//bool pitzer_exchange_gammas;
 	this->pitzer_exchange_gammas = addee.pitzer_exchange_gammas;
 }
-
+#endif
+void
+cxxExchange::add(const cxxExchange & addee, double extensive)
+		//
+		// Add existing exchange to "this" exchange
+		//
+{
+	// exchComps
+	if (extensive == 0.0)
+		return;
+	for (std::map < std::string, cxxExchComp >::const_iterator itadd =
+		 addee.exchComps.begin(); itadd != addee.exchComps.end(); ++itadd)
+	{
+		std::map < std::string, cxxExchComp >::iterator it = this->exchComps.find((*itadd).first);
+		if (it != this->exchComps.end())
+		{
+			(*it).second.add((*itadd).second, extensive);
+		//bool found = false;
+		//for (std::list < cxxExchComp >::iterator it = this->exchComps.begin();
+		//	 it != this->exchComps.end(); ++it)
+		//{
+		//	if (it->get_formula() == itadd->get_formula())
+		//	{
+		//		it->add((*itadd), extensive);
+		//		found = true;
+		//		break;
+		//	}
+		//}
+		/*if (!found)*/
+			
+		}
+		else
+		{
+			cxxExchComp exc = (*itadd).second;
+			exc.multiply(extensive);
+			//exc.add(*itadd, extensive);
+			this->exchComps[(*itadd).first] = exc;
+		}
+	}
+	//bool pitzer_exchange_gammas;
+	this->pitzer_exchange_gammas = addee.pitzer_exchange_gammas;
+}
 #ifdef USE_MPI
 /* ---------------------------------------------------------------------- */
 void
@@ -461,11 +529,11 @@ cxxExchange::totalize()
 {
 	this->totals.clear();
 	// component structures
-	for (std::list < cxxExchComp >::const_iterator it = exchComps.begin();
+	for (std::map < std::string, cxxExchComp >::const_iterator it = exchComps.begin();
 		 it != exchComps.end(); ++it)
 	{
-		this->totals.add_extensive(it->get_totals(), 1.0);
-		this->totals.add("Charge", it->get_charge_balance());
+		this->totals.add_extensive((*it).second.get_totals(), 1.0);
+		this->totals.add("Charge", (*it).second.get_charge_balance());
 	}
 	return;
 }

Exchange.h

@@ -43,7 +43,7 @@ class cxxExchange:public cxxNumKeyword
 		this->pitzer_exchange_gammas = b;
 	}
 
-	std::list < cxxExchComp > &get_exchComps(void)
+	std::map < std::string, cxxExchComp > &get_exchComps(void)
 	{
 		return (this->exchComps);
 	}
@@ -64,7 +64,7 @@ class cxxExchange:public cxxNumKeyword
 	void dump_xml(std::ostream & os, unsigned int indent = 0) const;
 
   protected:
-	std::list < cxxExchComp > exchComps;
+	  std::map < std::string, cxxExchComp > exchComps;
 	bool pitzer_exchange_gammas;
 	cxxNameDouble totals;
   public:

PPassemblage.cxx

@@ -230,16 +230,21 @@ cxxPPassemblage::read_raw(CParser & parser, bool check)
 
 		case 1:				// component
 			{
-				std::istream::pos_type pos = parser.tellg();
 				cxxPPassemblageComp ppComp;
-				CParser::ECHO_OPTION eo = parser.get_echo_stream();
+
+				// preliminary read
+				std::istream::pos_type pos = parser.tellg();
+				CParser::ECHO_OPTION eo = parser.get_echo_file();
+				parser.set_echo_file(CParser::EO_NONE);
+				CParser::ECHO_OPTION eo_s = parser.get_echo_stream();
 				parser.set_echo_stream(CParser::EO_NONE);
 				ppComp.read_raw(parser, false);
-				parser.set_echo_stream(eo);
+				parser.set_echo_file(eo);
+				parser.set_echo_file(eo_s);
 
 				if (this->ppAssemblageComps.find(ppComp.get_name()) != this->ppAssemblageComps.end())
 				{
-					cxxPPassemblageComp & comp = ppAssemblageComps.find(ppComp.get_name())->second;
+					cxxPPassemblageComp & comp = this->ppAssemblageComps.find(ppComp.get_name())->second;
 					parser.seekg(pos).clear();
 					parser.seekg(pos);
 					comp.read_raw(parser, false);

ReadClass.cxx

@@ -373,8 +373,7 @@ read_equilibrium_phases_raw(void)
 
 	cxxPPassemblage ex;
 	ex.read_raw(parser);
-	struct pp_assemblage *pp_assemblage_ptr =
-		ex.cxxPPassemblage2pp_assemblage();
+	struct pp_assemblage *pp_assemblage_ptr = ex.cxxPPassemblage2pp_assemblage();
 	int n;
 
 	/*
@@ -1250,6 +1249,8 @@ read_equilibrium_phases_modify(void)
 	struct pp_assemblage *entity_ptr = entity.cxxPPassemblage2pp_assemblage();
 	pp_assemblage_free(&(pp_assemblage[n]));
 	pp_assemblage_copy(entity_ptr, &(pp_assemblage[n]), entity_ptr->n_user);
+	free_check_null(pp_assemblage[n].description);
+	pp_assemblage[n].description = string_duplicate(entity_ptr->description);
 	pp_assemblage_free(entity_ptr);
 	free_check_null(entity_ptr);
 
@@ -1276,6 +1277,25 @@ read_exchange_modify(void)
  *
  */
 	int return_value;
+
+	// find exchange number
+	char token[MAX_LENGTH];
+	char *next;
+	int l, n_user, n;
+	next = line;
+	copy_token(token, &next, &l);
+	if (copy_token(token, &next, &l) != DIGIT)
+	{
+		input_error++;
+		sprintf(error_string, "Expected exchange number following EXCHANGE_MODIFY.\n%s\n", line_save);
+		error_msg(error_string, CONTINUE);
+		return (ERROR);
+	} 
+	else
+	{
+		sscanf(token,"%d", &n_user);
+	}
+
 	/*
 	 *  Make parser
 	 */
@@ -1301,23 +1321,6 @@ read_exchange_modify(void)
 		parser.set_echo_file(CParser::EO_NOKEYWORDS);
 	}
 
-	// find exchange number
-	char token[MAX_LENGTH];
-	char *next;
-	int l, n_user, n;
-	next = line;
-	copy_token(token, &next, &l);
-	if (copy_token(token, &next, &l) != DIGIT)
-	{
-		input_error++;
-		sprintf(error_string, "Expected exchange number following EXCHANGE_MODIFY.\n%s\n", line_save);
-		error_msg(error_string, CONTINUE);
-		return (ERROR);
-	} 
-	else
-	{
-		sscanf(token,"%d", &n_user);
-	}
 	if (exchange_bsearch(n_user, &n) == NULL)
 	{
 		input_error++;
@@ -1334,7 +1337,11 @@ read_exchange_modify(void)
 	struct exchange *entity_ptr = entity.cxxExchange2exchange();
 	exchange_free(&(exchange[n]));
 	exchange_copy(entity_ptr, &(exchange[n]), entity_ptr->n_user);
+	free_check_null(exchange[n].description);
+	exchange[n].description = string_duplicate(entity_ptr->description);
 	exchange_free(entity_ptr);
+	free_check_null(entity_ptr);
+	
 
 	// Need to output the next keyword
 	output_msg(OUTPUT_CHECKLINE, "\t%s\n", line);

Solution.cxx

@@ -454,7 +454,7 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
 	s_oss << "SOLUTION_RAW       " << this->n_user << " " << this->
 		description << std::endl;
 
-	s_oss << "# Critical values" << std::endl;
+	//s_oss << "# Critical values" << std::endl;
 
 	s_oss << indent1;
 	s_oss << "-temp              " << this->tc << std::endl;
@@ -476,7 +476,7 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
 	s_oss << "-totals" << std::endl;
 	this->totals.dump_raw(s_oss, indent + 2);
 
-	s_oss << "# Optional critical values" << std::endl;
+	//s_oss << "# Optional critical values" << std::endl;
 
 	// Isotopes
 	s_oss << indent1;
@@ -495,7 +495,7 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent) const
 	   }
 	 */
 
-	s_oss << "# Non-critical values" << std::endl;
+	//s_oss << "# Non-critical values" << std::endl;
 
 	s_oss << indent1;
 	s_oss << "-pH                " << this->ph << std::endl;