Serial version is working for Linux with restart option.

Tried including printing just active cells, but went back to writing
entire storage bin in case wanted a new head condition with free
surface.

Waiting for Scott on Windows version.



git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@887 1feff8c3-07ed-0310-ac33-dd36852eb9cd

ExchComp.cxx

@@ -57,6 +57,7 @@ totals(exch_comp_ptr->totals)
 cxxExchComp::~cxxExchComp()
 {
 }
+#include <iostream>     // std::cout std::cerr
 
 struct master *cxxExchComp::get_master()
 {       
@@ -77,11 +78,34 @@ struct master *cxxExchComp::get_master()
                 master_ptr = elt_ptr->master;
                 break;
         }
+        if (master_ptr == NULL) {
+		for (std::map <char *, double, CHARSTAR_LESS>::iterator it = this->formula_totals.begin(); it != formula_totals.end(); it++) {
+
+			/* Find master species */
+			char *eltName = it->first;
+			struct element *elt_ptr = element_store(eltName);
+			if (elt_ptr->master == NULL) {
+				std::ostringstream error_oss;
+				error_oss << "Master species not in data base for " << elt_ptr->name << std::endl;
+				//Utilities::error_msg(error_oss.str(), STOP);
+				error_msg(error_oss.str().c_str(), CONTINUE);
+				return(NULL);
+			}
+			if (elt_ptr->master->type != EX) continue;
+			master_ptr = elt_ptr->master;
+			break;
+		}
+        }
         if (master_ptr == NULL) {
                 std::ostringstream error_oss;
                 error_oss << "Exchange formula does not contain an exchange master species, " << this->formula << std::endl;
                 //Utilities::error_msg(error_oss.str(), CONTINUE);
 		error_msg(error_oss.str().c_str(), CONTINUE);
+
+		std::ostringstream oss;
+		this->dump_raw(oss, 0);
+		std::cerr << oss.str();
+
         }
         return(master_ptr);
 }

StorageBin.cxx

@@ -118,6 +118,8 @@ void cxxStorageBin::dump_xml(std::ostream& s_oss, unsigned int indent)const
 
 void cxxStorageBin::dump_raw(std::ostream& s_oss, unsigned int indent)const
 {
+	// Dump all data
+
         //const char    ERR_MESSAGE[] = "Packing mix message: %s, element not found\n";
         s_oss.precision(DBL_DIG - 1);
 
@@ -142,6 +144,48 @@ void cxxStorageBin::dump_raw(std::ostream& s_oss, unsigned int indent)const
 	// Surface
 	Utilities::dump_raw(Surfaces, s_oss, indent);
 }
+void cxxStorageBin::dump_raw(std::ostream& s_oss, int n, unsigned int indent)
+{
+	// Dump one user number
+
+        //const char    ERR_MESSAGE[] = "Packing mix message: %s, element not found\n";
+        s_oss.precision(DBL_DIG - 1);
+
+	// Solutions
+	if (this->getSolution(n) != NULL) {
+		this->getSolution(n)->dump_raw(s_oss, indent);
+	}
+
+	// Exchange
+	if (this->getExchange(n) != NULL) {
+		this->getExchange(n)->dump_raw(s_oss, indent);
+	}
+
+	// Gas Phases
+	if (this->getGasPhase(n) != NULL) {
+		this->getGasPhase(n)->dump_raw(s_oss, indent);
+	}
+
+	// Kinetics
+	if (this->getKinetics(n) != NULL) {
+		this->getKinetics(n)->dump_raw(s_oss, indent);
+	}
+
+	// PPassemblage
+	if (this->getPPassemblage(n) != NULL) {
+		this->getPPassemblage(n)->dump_raw(s_oss, indent);
+	}
+
+	// SSassemblage
+	if (this->getSSassemblage(n) != NULL) {
+		this->getSSassemblage(n)->dump_raw(s_oss, indent);
+	}
+
+	// Surface
+	if (this->getSurface(n) != NULL) {
+		this->getSurface(n)->dump_raw(s_oss, indent);
+	}
+}
 
 void cxxStorageBin::read_raw(CParser& parser)
 {
@@ -288,7 +332,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 		
 		std::map <int, cxxSolution>::iterator it = this->Solutions.find(n);
 		if (it != this->Solutions.end()){
-			//(it->second).dump_raw(oss,0);
 			solution[0] = (it->second).cxxSolution2solution();
 			solution[0]->n_user = n;
 			solution[0]->n_user_end = n;
@@ -302,7 +345,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 	{
 		std::map <int, cxxExchange>::iterator it = this->Exchangers.find(n);
 		if ( it != this->Exchangers.end()) {
-			//(it->second).dump_raw(oss,0);
 			struct exchange *exchange_ptr = (it->second).cxxExchange2exchange();
 			exchange_copy(exchange_ptr, &exchange[0], n);
 			count_exchange++;
@@ -315,7 +357,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 	{
 		std::map <int, cxxGasPhase>::iterator it = this->GasPhases.find(n);
 		if ( it != this->GasPhases.end()) {
-			//(it->second).dump_raw(oss,0);
 			struct gas_phase *gas_phase_ptr = (it->second).cxxGasPhase2gas_phase();
 			gas_phase_copy(gas_phase_ptr, &gas_phase[0], n);
 			count_gas_phase++;
@@ -328,7 +369,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 	{
 		std::map <int, cxxKinetics>::iterator it = this->Kinetics.find(n);
 		if ( it != this->Kinetics.end()) {
-			//(it->second).dump_raw(oss,0);
 			struct kinetics *kinetics_ptr = (it->second).cxxKinetics2kinetics();
 			kinetics_copy(kinetics_ptr, &kinetics[0], n);
 			count_kinetics++;
@@ -341,7 +381,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 	{
 		std::map <int, cxxPPassemblage>::iterator it = this->PPassemblages.find(n);
 		if ( it != this->PPassemblages.end()) {
-			//(it->second).dump_raw(oss,0);
 			struct pp_assemblage *pp_assemblage_ptr = (it->second).cxxPPassemblage2pp_assemblage();
 			pp_assemblage_copy(pp_assemblage_ptr, &pp_assemblage[0], n);
 			count_pp_assemblage++;
@@ -354,7 +393,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 	{
 		std::map <int, cxxSSassemblage>::iterator it = this->SSassemblages.find(n);
 		if ( it != this->SSassemblages.end()) {
-			//(it->second).dump_raw(oss,0);
 			struct s_s_assemblage *s_s_assemblage_ptr = (it->second).cxxSSassemblage2s_s_assemblage();
 			s_s_assemblage_copy(s_s_assemblage_ptr, &s_s_assemblage[0], n);
 			count_s_s_assemblage++;
@@ -367,8 +405,6 @@ void cxxStorageBin::cxxStorageBin2phreeqc(int n)
 	{
 		std::map <int, cxxSurface>::iterator it = this->Surfaces.find(n);
 		if ( it != this->Surfaces.end()) {
-			//(it->second).dump_raw(oss,0);
-
 			struct surface *surface_ptr = (it->second).cxxSurface2surface();
 			surface_copy(surface_ptr, &surface[0], n);
 			count_surface++;

StorageBin.h

@@ -129,6 +129,8 @@ public:
 
         void dump_raw(std::ostream& s_oss, unsigned int indent)const;
 
+        void dump_raw(std::ostream& s_oss, int i, unsigned int indent);
+
         void read_raw(CParser& parser);
 
 	void add(struct system *sys_ptr);