Added mix_cxxExchange to storage bin with assorted routines and

changes to make it work.



git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@921 1feff8c3-07ed-0310-ac33-dd36852eb9cd

ExchComp.cxx

@@ -25,13 +25,14 @@ cxxExchComp::cxxExchComp()
         //
 {
         moles                   = 0.0;
+        formula_totals.type     = cxxNameDouble::ND_ELT_MOLES;
+        totals.type             = cxxNameDouble::ND_ELT_MOLES;
         la                      = 0.0;
         charge_balance          = 0.0;
         phase_name              = NULL;
         phase_proportion        = 0.0;
         rate_name               = NULL;
-        totals.type             = cxxNameDouble::ND_ELT_MOLES;
-        formula_totals.type     = cxxNameDouble::ND_ELT_MOLES;
+	formula_z               = 0.0;
 }
 
 cxxExchComp::cxxExchComp(struct exch_comp *exch_comp_ptr)
@@ -53,6 +54,58 @@ totals(exch_comp_ptr->totals)
         rate_name                = exch_comp_ptr->rate_name;
         formula_z                = exch_comp_ptr->formula_z;
 }
+cxxExchComp::cxxExchComp(std::vector<cxxExchComp> &ec_vector, std::vector<double> &f_vector) 
+        //
+        // constructor for cxxExchComp from struct exch_comp
+        //
+{
+	if (ec_vector.size() <= 0) return;
+	//
+	//  check consistency
+	//
+	std::vector<double>::iterator it_f;
+	std::vector<cxxExchComp>::iterator it_ec;
+	// set fixed variables
+	it_ec = ec_vector.begin();
+        this->formula                  = it_ec->formula;
+	this->formula_totals           = it_ec->formula_totals;
+        this->formula_z                = it_ec->formula_z;
+        this->phase_name               = it_ec->phase_name;   
+        this->rate_name                = it_ec->rate_name;
+	it_ec++;
+	for ( ; it_ec != ec_vector.end(); it_ec++) {
+		if (it_ec->formula != this->formula ||
+		    it_ec->formula_z != this->formula_z ||
+		    it_ec->phase_name != this->phase_name ||
+		    this->rate_name != this->rate_name) {
+			error_msg("Mixing exchange components. Formula, z, phase_name, or rate_name did not match", STOP);
+		}
+	}
+	// calculate sum of extensive factors
+	double sum_extensive = 0;
+	for (it_f = f_vector.begin(); it_f != f_vector.end(); it_f++) {
+		sum_extensive += *it_f;
+	}
+	this->moles = 0;
+	this->la = 0;
+	this->charge_balance = 0;
+	this->phase_proportion = 0;
+	this->totals.clear();
+	this->totals.type = cxxNameDouble::ND_ELT_MOLES;
+	it_ec = ec_vector.begin();
+	it_f = f_vector.begin();
+	for (; it_ec != ec_vector.end(); ) {
+		double extensive = *it_f;
+		double intensive = extensive/sum_extensive;
+		this->moles += it_ec->moles*extensive;
+		this->la += it_ec->la*intensive;
+		this->charge_balance += it_ec->charge_balance*extensive;
+		this->phase_proportion += it_ec->phase_proportion*intensive;
+		this->totals.add(it_ec->totals, extensive);
+		it_ec++;
+		it_f++;
+	}
+}
 
 cxxExchComp::~cxxExchComp()
 {

ExchComp.h

@@ -18,6 +18,7 @@ class cxxExchComp
 public:
         cxxExchComp();
         cxxExchComp(struct exch_comp *);
+	cxxExchComp(std::vector<cxxExchComp> &ec_vector, std::vector<double> &f_vector);
         ~cxxExchComp();
 
 

Exchange.h

@@ -35,10 +35,15 @@ public:
 
         bool get_related_rate(void);
 
+        std::list<cxxExchComp> &get_exchComps(void) {
+		return(this->exchComps);
+	}
+
 #ifdef USE_MPI
-	void cxxExchange::mpi_pack(std::vector<int>& ints, std::vector<double>& doubles);
-	void cxxExchange::mpi_unpack(int *ints, int *ii, double *doubles, int *dd);
+	void mpi_pack(std::vector<int>& ints, std::vector<double>& doubles);
+	void mpi_unpack(int *ints, int *ii, double *doubles, int *dd);
 #endif
+
 protected:
         std::list<cxxExchComp> exchComps;
         bool pitzer_exchange_gammas;

NameDouble.h

@@ -46,6 +46,10 @@ public:
 
         void add(const cxxNameDouble &old, double factor);
 
+        void insert(char *str, double d) {
+		(*this)[str] = d;
+	}
+
 	void mpi_pack(std::vector<int>& ints, std::vector<double>& doubles);
 	void mpi_pack(int *ints, int *ii, double *doubles, int *dd);
 

Solution.cxx

@@ -1003,6 +1003,50 @@ void cxxSolution::set_master_activity(char *string, double d)
 {
 	this->master_activity[string] = d;
 }
+#ifdef SKIP
+#include "../hst.h"
+/* ---------------------------------------------------------------------- */
+void cxxSolution::xsolution_save(int n)
+/* ---------------------------------------------------------------------- */
+{
+/*
+ *   Save solution composition into Solution class
+ *
+ *   input:  n is pointer number in solution
+ */
+        this->set_description(" ");
+        this->n_user      = n;
+        this->n_user_end  = n;
+        this->tc          = tc_x;
+        this->ph          = ph_x;
+        this->pe          = solution_pe_x;
+        this->mu          = mu_x;
+        this->ah2o        = ah2o_x;
+        this->total_h     = total_h_x;
+        this->total_o     = total_o_x;
+        this->cb          = cb_x;
+        this->mass_water  = mass_water_aq_x;
+        this->total_alkalinity = total_alkalinity;
+/*
+ *   Copy totals data
+ */
+	for (int j = 2; j < count_total; j++) {
+		this->totals.insert(buffer[j].master->elt->name, buffer[j].master->total_primary);
+	}
+
+	for (int j = 0; j < count_activity_list; j++) {
+		this->master_activity.insert(activity_list[j].master->elt->name, activity_list[j].master->s->la);
+	}
+	if (pitzer_model == TRUE) {
+		for (int j= 0; j < count_s; j++) {
+			if (s[j]->lg != 0.0) {
+				this->species_gamma.insert(s[j]->name, s[j]->lg);
+			}
+		}
+	} 
+}
+#endif
+
 
 #include "ISolution.h"
 #include "Exchange.h"

StorageBin.cxx

@@ -321,7 +321,6 @@ void cxxStorageBin::add(struct system * system_ptr)
 	}
 }
 
-//#include <iostream>     // std::cout std::cerr
 void cxxStorageBin::cxxStorageBin2phreeqc(int n)
         //
         // copy data fromphreeqc storage to storage bin
@@ -818,3 +817,85 @@ void cxxStorageBin::mpi_recv(int task_number)
 
 }
 #endif
+
+cxxExchange *cxxStorageBin::mix_cxxExchange(cxxMix &mixmap)
+
+{
+/*
+ *   mixes exchangers based on cxxMix structure, returns new exchanger
+ *   return exchanger must be freed by calling method
+ */
+	cxxExchange *new_exch_ptr, *old_exch_ptr;
+/*
+ *   Zero out global solution data
+ */
+	new_exch_ptr = new cxxExchange();
+	
+	std::map<int, double>::const_iterator it_mix;
+	std::map<int, double> *mixcomps = mixmap.comps();
+/*
+ *   Make list of ExchComps
+ */	
+	std::vector<cxxExchComp> ec_vector;
+	std::vector<double> f_vector;
+	//
+	// make list of all exchange components and their mix fractions
+	//
+	for (it_mix = mixcomps->begin(); it_mix != mixcomps->end(); it_mix++) {
+		old_exch_ptr = &((this->Exchangers.find(it_mix->first))->second);
+		if (old_exch_ptr == NULL) {
+			sprintf(error_string, "Exchange %d not found in mix_cxxExchange.", it_mix->first);
+			error_msg(error_string, CONTINUE);
+			input_error++;
+			return(NULL);
+		} 
+		//  Add exchange components to vector ec_vector
+		std::list<cxxExchComp>::const_iterator it_ec;
+		std::list<cxxExchComp> &eclist = old_exch_ptr->get_exchComps();
+		for (it_ec = eclist.begin(); it_ec != eclist.end(); it_ec++) {
+			f_vector.push_back(it_mix->second);
+			//cxxExchComp ec = *it_ec;
+			//ec_vector.push_back(ec);
+			ec_vector.push_back(*it_ec);
+		}
+	} 
+	//
+	// Process list to make mixture
+	//
+	char *current_formula = ec_vector.begin()->get_formula();
+	while (current_formula != NULL) {
+		
+		std::vector<cxxExchComp> ec_subvector;
+		std::vector<double> f_subvector;
+		std::vector<cxxExchComp>::iterator it_ec = ec_vector.begin();
+		std::vector<double>::iterator it_f = f_vector.begin();
+		current_formula = NULL;
+		for ( ; it_ec != ec_vector.end(); it_ec++) {
+			if (*it_f != 0) {
+				if (current_formula == NULL) current_formula = it_ec->get_formula();
+				if (it_ec->get_formula() == current_formula) {
+					ec_subvector.push_back(*it_ec);
+					f_subvector.push_back(*it_f);
+					*it_f = 0;
+					//ec_vector.erase(it_ec);
+					//f_vector.erase(it_f);
+				}
+			}
+			it_f++;
+		}
+		//
+		//  mix ec_subvector to make
+		// one exchange component
+		//
+		if (current_formula != NULL) {
+			cxxExchComp new_comp(ec_subvector, f_subvector);
+			new_exch_ptr->get_exchComps().push_back(new_comp);
+		}
+	}
+	/*
+	std::ostringstream oss;
+	new_exch_ptr->dump_raw(oss, 0);
+	std::cerr << oss.str();
+	*/
+	return(new_exch_ptr);
+}

StorageBin.h

@@ -138,6 +138,7 @@ public:
 	struct system *cxxStorageBin2system(int i);
 
 	cxxSolution *mix_cxxSolutions(cxxMix &mixmap);
+	cxxExchange *mix_cxxExchange(cxxMix &mixmap);
 
 #ifdef USE_MPI
 	void mpi_send(int n, int task_number);