Exchange changes have been made, but need to debug.

git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5960 1feff8c3-07ed-0310-ac33-dd36852eb9cd

ExchComp.cxx

@@ -37,7 +37,7 @@ cxxExchComp::cxxExchComp(PHRQ_io *io)
 	//rate_name = NULL;
 	formula_z = 0.0;
 }
-
+#ifdef SKIP
 cxxExchComp::cxxExchComp(struct exch_comp * exch_comp_ptr, PHRQ_io *io)
 	//
 	// constructor for cxxExchComp from struct exch_comp
@@ -57,7 +57,7 @@ formula_totals(exch_comp_ptr->formula_totals), totals(exch_comp_ptr->totals)
 	this->Set_rate_name(exch_comp_ptr->rate_name);
 	formula_z = exch_comp_ptr->formula_z;
 }
-
+#endif
 #ifdef SKIP
 cxxExchComp::cxxExchComp(std::vector < cxxExchComp > &ec_vector,
 						 std::vector < double >&f_vector)

ExchComp.h

@@ -14,7 +14,7 @@ class cxxExchComp: public PHRQ_base
 
   public:
 	cxxExchComp(PHRQ_io *io=NULL);
-	cxxExchComp(struct exch_comp *, PHRQ_io *io=NULL);
+	//cxxExchComp(struct exch_comp *, PHRQ_io *io=NULL);
 	 ~cxxExchComp();
 
 	void dump_xml(std::ostream & os, unsigned int indent = 0) const;
@@ -121,8 +121,8 @@ class cxxExchComp: public PHRQ_base
 		this->formula_totals = nd;
 	}
 
-	const cxxNameDouble & Get_totals() const {return (this->totals);};
-	const cxxNameDouble & Get_formula_totals(void) const {return this->formula_totals;};
+	cxxNameDouble & Get_totals() {return (this->totals);};
+	cxxNameDouble & Get_formula_totals(void) {return this->formula_totals;};
 
 
 	void add(const cxxExchComp & comp, double extensive);

Exchange.cxx

@@ -26,9 +26,12 @@ cxxExchange::cxxExchange(PHRQ_io *io)
 	//
 :	cxxNumKeyword(io)
 {
+	new_def = false;
+	solution_equilibria = false;
+	n_solution = -999;
 	pitzer_exchange_gammas = true;
 }
-
+#ifdef SKIP
 cxxExchange::cxxExchange(struct exchange * exchange_ptr, PHRQ_io *io)
 	//
 	// constructor for cxxExchange from struct exchange
@@ -53,6 +56,7 @@ cxxNumKeyword(io)
 
 
 }
+#endif
 cxxExchange::cxxExchange(const std::map < int, cxxExchange > &entities,
 						 cxxMix & mix, int l_n_user, PHRQ_io *io):
 cxxNumKeyword(io)
@@ -362,7 +366,7 @@ cxxExchange::totalize()
 {
 	this->totals.clear();
 	// component structures
-	for (std::map < std::string, cxxExchComp >::const_iterator it = exchComps.begin();
+	for (std::map < std::string, cxxExchComp >::iterator it = exchComps.begin();
 		it != exchComps.end(); ++it)
 	{
 		this->totals.add_extensive((*it).second.Get_totals(), 1.0);
@@ -381,8 +385,8 @@ cxxExchange::Set_pitzer_exchange_gammas(bool b)
 	this->pitzer_exchange_gammas = b;
 }
 
-const std::map < std::string, cxxExchComp > &
-cxxExchange::Get_exchComps(void) const
+std::map < std::string, cxxExchComp > &
+cxxExchange::Get_exchComps(void)
 {
 	return (this->exchComps);
 }
@@ -391,3 +395,30 @@ cxxExchange::Get_totals() const
 {
 	return totals;
 }
+cxxExchComp *cxxExchange::ExchComp_find(std::string s)
+{
+	std::map<std::string, cxxExchComp>::iterator it = this->exchComps.begin();
+	for ( ; it != this->exchComps.end(); it++)
+	{
+		cxxNameDouble nd(it->second.Get_totals());
+		cxxNameDouble::iterator nd_it;
+		for (nd_it = nd.begin(); nd_it != nd.end(); nd_it++)
+		{
+			if(nd_it->first == s)
+			{
+				return (&it->second);
+			}
+		}
+	}
+	return NULL;
+}
+std::vector<cxxExchComp *> cxxExchange::Vectorize(void) 
+{
+	std::vector<cxxExchComp *> vlist;
+	std::map<std::string, cxxExchComp>::iterator it = exchComps.begin();
+	for ( ; it != this->exchComps.end(); it++)
+	{
+		vlist.push_back(&it->second);
+	}
+	return vlist;
+}

Exchange.h

@@ -16,7 +16,7 @@ class cxxExchange:public cxxNumKeyword
 
 public:
 	cxxExchange(PHRQ_io *io=NULL);
-	cxxExchange(struct exchange *, PHRQ_io *io=NULL);
+	//cxxExchange(struct exchange *, PHRQ_io *io=NULL);
 	cxxExchange(const std::map < int, cxxExchange > &exchange_map,
 		cxxMix & mx, int n_user, PHRQ_io *io=NULL);
 	~cxxExchange();
@@ -32,10 +32,19 @@ public:
 	bool Get_pitzer_exchange_gammas() const;
 	void Set_pitzer_exchange_gammas(bool b);
 
-	const std::map < std::string, cxxExchComp > &Get_exchComps(void) const;
+	bool Get_new_def(void) const {return this->new_def;};
+	void Set_new_def(bool tf) {this->new_def = tf;};
+	bool Get_solution_equilibria(void) const {return this->solution_equilibria;};
+	void Set_solution_equilibria(bool tf) {this->solution_equilibria = tf;};
+	int Get_n_solution(void) const {return this->n_solution;};
+	void Set_n_solution(int i) {this->n_solution = i;};
+	cxxExchComp *ExchComp_find(std::string s);
+
+	std::map < std::string, cxxExchComp > &Get_exchComps(void) ;
 	void totalize();
 
 	const cxxNameDouble & Get_totals() const;
+	std::vector<cxxExchComp *> Vectorize(void);
 
 #ifdef USE_MPI
 	void mpi_pack(std::vector < int >&ints, std::vector < double >&doubles);
@@ -47,6 +56,9 @@ protected:
 	void dump_xml(std::ostream & os, unsigned int indent = 0) const;
 
 protected:
+	bool new_def;
+	bool solution_equilibria;
+	int n_solution;
 	std::map < std::string, cxxExchComp > exchComps;
 	bool pitzer_exchange_gammas;
 	cxxNameDouble totals;

Phreeqc.cpp

@@ -202,9 +202,16 @@ size_t Phreeqc::list_components(std::list<std::string> &list_c)
 	}
 
 	// exchangers
-	for (i = 0; i < count_exchange; i++)
+	//for (i = 0; i < count_exchange; i++)
+	//{
+	//	cxxExchange entity(&exchange[i], phrq_io);
+	//	entity.totalize();
+	//	accumulator.add_extensive(entity.Get_totals(), 1.0);
+	//}
+	std::map<int, cxxExchange>::const_iterator cit = Rxn_exchange_map.begin();
+	for (; cit !=  Rxn_exchange_map.end(); cit++)
 	{
-		cxxExchange entity(&exchange[i], phrq_io);
+		cxxExchange entity = cit->second;
 		entity.totalize();
 		accumulator.add_extensive(entity.Get_totals(), 1.0);
 	}
@@ -311,7 +318,7 @@ void Phreeqc::init(void)
 
 	max_solution			= MAX_SOLUTION;
 	max_pp_assemblage		= MAX_PP_ASSEMBLAGE;
-	max_exchange			= MAX_PP_ASSEMBLAGE;
+	//max_exchange			= MAX_PP_ASSEMBLAGE;
 	max_surface				= MAX_PP_ASSEMBLAGE;
 	max_gas_phase			= MAX_PP_ASSEMBLAGE;
 	max_kinetics			= MAX_PP_ASSEMBLAGE;
@@ -331,7 +338,7 @@ void Phreeqc::init(void)
 
 	count_solution			 = 0;
 	count_pp_assemblage	= 0;
-	count_exchange			 = 0;
+	//count_exchange			 = 0;
 	count_surface				= 0;
 	count_gas_phase			= 0;
 	count_kinetics			 = 0;
@@ -383,7 +390,7 @@ void Phreeqc::init(void)
 	transport_warnings = TRUE;
 
 	pp_assemblage	= 0;
-	exchange			 = 0;
+	//exchange			 = 0;
 	surface				= 0;
 	gas_phase			= 0;
 	kinetics			 = 0;
@@ -701,7 +708,7 @@ void Phreeqc::init(void)
 	 */
 	dbg_use				= &use;
 	dbg_solution		= solution;
-	dbg_exchange		= exchange;
+	//dbg_exchange		= exchange;
 	dbg_surface			= surface;
 	dbg_pp_assemblage	= pp_assemblage;
 	dbg_kinetics		= kinetics;

Phreeqc.h

@@ -128,11 +128,12 @@ public:
 	int system_total_elt_secondary(const char *total_name);
 	LDBLE total(const char *total_name);
 	LDBLE total_mole(const char *total_name);
-	int system_total_solids(struct exchange *exchange_ptr,
-	struct pp_assemblage *pp_assemblage_ptr,
-	struct gas_phase *gas_phase_ptr,
-	struct s_s_assemblage *s_s_assemblage_ptr,
-	struct surface *surface_ptr);
+	//int system_total_solids(struct exchange *exchange_ptr,
+	int system_total_solids(cxxExchange *exchange_ptr,
+		struct pp_assemblage *pp_assemblage_ptr,
+		struct gas_phase *gas_phase_ptr,
+		struct s_s_assemblage *s_s_assemblage_ptr,
+		struct surface *surface_ptr);
 
 	static LDBLE f_rho(LDBLE rho_old, void *cookie);
 
@@ -815,7 +816,8 @@ public:
 	// step.cpp -------------------------------
 	int step(LDBLE step_fraction);
 	int xsolution_zero(void);
-	int add_exchange(struct exchange *exchange_ptr);
+	//int add_exchange(struct exchange *exchange_ptr);
+	int add_exchange(cxxExchange *exchange_ptr);
 	int add_gas_phase(struct gas_phase *gas_phase_ptr);
 	int add_kinetics(struct kinetics *kinetics_ptr);
 	//int add_mix(struct mix *mix_ptr);
@@ -849,6 +851,8 @@ protected:
 	struct elt_list *elt_list_dup(struct elt_list *elt_list_ptr_old);
 	int elt_list_print(struct elt_list *elt_list_ptr);
 	struct elt_list *elt_list_save(void);
+	cxxNameDouble elt_list_NameDouble(void);
+#ifdef SKIP
 public:
 	struct exchange *exchange_alloc(void);
 	struct exchange *exchange_bsearch(int k, int *n);
@@ -873,6 +877,7 @@ protected:
 		int n_user_new);
 	struct exchange *exchange_search(int n_user, int *n, int print);
 	int exchange_sort(void);
+#endif
 	static int gas_comp_compare(const void *ptr1, const void *ptr2);
 public:
 	struct gas_phase *gas_phase_alloc(void);
@@ -1142,8 +1147,8 @@ public:
 	struct mix * cxxMix2mix(const cxxMix *mx);
 	struct kinetics *cxxKinetics2kinetics(const cxxKinetics * kin);
 	struct kinetics_comp * cxxKineticsComp2kinetics_comp(const std::list < cxxKineticsComp > * el);
-	struct exchange * cxxExchange2exchange(const cxxExchange * ex);
-	struct exch_comp * cxxExchComp2exch_comp(const std::map < std::string, cxxExchComp > * el);
+	//struct exchange * cxxExchange2exchange(const cxxExchange * ex);
+	//struct exch_comp * cxxExchComp2exch_comp(const std::map < std::string, cxxExchComp > * el);
 	struct master * Get_exch_master(const cxxExchComp * ec);
 	struct gas_phase * cxxGasPhase2gas_phase(const cxxGasPhase * gp);
 	struct gas_comp * cxxGasPhaseComp2gas_comp(const cxxGasPhase * gp);
@@ -1265,6 +1270,7 @@ public:
 	// utilities.cpp -------------------------------
 public:
 	int add_elt_list(struct elt_list *elt_list_ptr, LDBLE coef);
+	int add_elt_list(const cxxNameDouble & nd, LDBLE coef);
 protected:
 	int backspace_screen(int spaces);
 	LDBLE calc_alk(struct reaction *rxn_ptr);
@@ -1376,11 +1382,15 @@ protected:
 	/* ----------------------------------------------------------------------
 	*   Exchange
 	* ---------------------------------------------------------------------- */
-
+#ifdef SKIP
 	struct exchange *exchange;
 	struct exchange *dbg_exchange;
 	int count_exchange;
 	int max_exchange;
+#endif
+
+	std::map<int, cxxExchange> Rxn_exchange_map;
+
 	/* ----------------------------------------------------------------------
 	*   Kinetics
 	* ---------------------------------------------------------------------- */

ReadClass.cxx

@@ -183,6 +183,18 @@ read_exchange_raw(void)
 
 	cxxExchange ex(phrq_io);
 	ex.read_raw(parser);
+	int n_user = ex.Get_n_user();
+	int n_user_end = ex.Get_n_user_end();
+	ex.Set_n_user_end(n_user);
+	Rxn_exchange_map[n_user] = ex;
+	if (n_user_end > n_user)
+	{
+		for (int i = n_user + 1; i <= n_user_end; i++)
+		{
+			Utilities::Rxn_copy(Rxn_exchange_map, n_user, i);
+		}
+	}
+#ifdef SKIP
 	//struct exchange *exchange_ptr = ex.cxxExchange2exchange(PHREEQC_THIS);
 	struct exchange *exchange_ptr = cxxExchange2exchange(&ex);
 	int n;
@@ -209,6 +221,7 @@ read_exchange_raw(void)
 	}
 	exchange_free(exchange_ptr);
 	free_check_null(exchange_ptr);
+#endif
 
 	// Need to output the next keyword
 	if (return_value == KEYWORD) echo_msg(sformatf( "\t%s\n", line));
@@ -1258,7 +1271,7 @@ read_exchange_modify(void)
 	// find exchange number
 	char token[MAX_LENGTH];
 	char *next;
-	int l, n_user, n;
+	int l, n_user;
 	next = line;
 	copy_token(token, &next, &l);
 	if (copy_token(token, &next, &l) != DIGIT)
@@ -1300,6 +1313,38 @@ read_exchange_modify(void)
 		parser.set_echo_file(CParser::EO_NOKEYWORDS);
 	}
 
+	cxxExchange * entity = Utilities::Rxn_find(Rxn_exchange_map, n_user);
+	if (entity == NULL)
+	{
+		input_error++;
+		error_string = sformatf( "Exchange %d not found for EXCHANGE_MODIFY.\n", n_user);
+		error_msg(error_string, CONTINUE);
+		return (ERROR);
+	}
+
+	// read entity
+	entity->read_raw(parser, false);
+
+	/* recalculate formula_totals */
+	std::map<std::string, cxxExchComp>::iterator cit = entity->Get_exchComps().begin();
+	for ( ; cit != entity->Get_exchComps().end(); cit++)
+	{
+		char * temp_formula = string_duplicate(cit->second.Get_formula().c_str());
+		char *ptr = temp_formula;
+		
+			count_elts = 0;
+			paren_count = 0;
+			get_elts_in_species(&ptr, 1.0);
+
+			cxxNameDouble nd(elt_list_save());
+			//exchange[n].comps[i].formula_totals = elt_list_save();
+			//free_check_null(temp_formula);
+			cit->second.Set_formula_totals(elt_list_save());
+	}
+	
+
+
+#ifdef SKIP
 	if (exchange_bsearch(n_user, &n) == NULL)
 	{
 		input_error++;
@@ -1341,7 +1386,7 @@ read_exchange_modify(void)
 	//exchange[n].new_def = TRUE;
 	exchange_free(entity_ptr);
 	free_check_null(entity_ptr);
-	
+#endif
 
 	// Need to output the next keyword
 	if (return_value == OPTION_KEYWORD) echo_msg(sformatf( "\t%s\n", line));
@@ -1945,6 +1990,22 @@ delete_entities(void)
 	}
 
 	// exchangers
+	if (delete_info.Get_exchange().Get_defined())
+	{
+		if (delete_info.Get_exchange().Get_numbers().size() == 0)
+		{
+			Rxn_exchange_map.clear();
+		}
+		else
+		{
+			std::set < int >::iterator it;
+			for (it = delete_info.Get_exchange().Get_numbers().begin(); it != delete_info.Get_exchange().Get_numbers().end(); it++)
+			{
+				Rxn_exchange_map.erase(*it);
+			}
+		}
+	}
+#ifdef SKIP
 	if (delete_info.Get_exchange().Get_defined())
 	{
 		if (delete_info.Get_exchange().Get_numbers().size() == 0)
@@ -1966,7 +2027,7 @@ delete_entities(void)
 			}
 		}
 	}
-
+#endif
 	// surfaces
 	if (delete_info.Get_surface().Get_defined())
 	{
@@ -2433,6 +2494,27 @@ dump_ostream(std::ostream& os)
 	}
 
 	// exchanges
+	if (dump_info.Get_bool_exchange())
+	{
+		if (dump_info.Get_exchange().size() == 0)
+		{
+			Utilities::Rxn_dump_raw(Rxn_exchange_map, os, 0);
+		}
+		else
+		{
+			std::set < int >::iterator it;
+			for (it = dump_info.Get_exchange().begin(); it != dump_info.Get_exchange().end(); it++)
+			{
+				cxxExchange *p = Utilities::Rxn_find(Rxn_exchange_map, *it);
+
+				if (p != NULL)
+				{
+					p->dump_raw(os, 0);
+				}
+			}
+		}
+	}
+#ifdef SKIP
 	if (dump_info.Get_bool_exchange())
 	{
 		if (dump_info.Get_exchange().size() == 0)
@@ -2457,7 +2539,7 @@ dump_ostream(std::ostream& os)
 			}
 		}
 	}
-
+#endif
 	// surfaces
 	if (dump_info.Get_bool_surface())
 	{