Merge branch 'log10molalities' into gasphasepressures

phreeqcpp/Solution.cxx

@@ -83,6 +83,7 @@ cxxSolution::operator =(const cxxSolution &rhs)
 		this->isotopes                   = rhs.isotopes;
 		this->species_map                = rhs.species_map;
 		this->log_gamma_map              = rhs.log_gamma_map;
+		this->log_molalities_map         = rhs.log_molalities_map;
 		if (this->initial_data)
 			delete initial_data;
 		if (rhs.initial_data != NULL)
@@ -327,6 +328,19 @@ cxxSolution::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) con
 			s_oss << it->first << " " << it->second << "\n";
 		}
 	}
+
+	// log_molalities_map
+	if (log_molalities_map.size() > 0)
+	{
+		s_oss << indent1;
+		s_oss << "-log_molalities_map" << "\n";
+		std::map<int, double>::const_iterator it = this->log_molalities_map.begin();
+		for (; it != log_molalities_map.end(); it++)
+		{
+			s_oss << indent2;
+			s_oss << it->first << " " << it->second << "\n";
+		}
+	}
 	return;
 }
 
@@ -1013,7 +1027,32 @@ cxxSolution::read_raw(CParser & parser, bool check)
 			}
 			opt_save = CParser::OPT_DEFAULT;
 			break;
-			
+		case 27:				// log_molalities_map
+		{
+			int s_num;
+			if (parser.peek_token() != CParser::TT_EMPTY)
+			{
+				if (!(parser.get_iss() >> s_num))
+				{
+					parser.incr_input_error();
+					parser.error_msg("Expected integer for species number.",
+						PHRQ_io::OT_CONTINUE);
+				}
+				else
+				{
+					double d;
+					if (!(parser.get_iss() >> d))
+					{
+						parser.incr_input_error();
+						parser.error_msg("Expected double for species molality.",
+							PHRQ_io::OT_CONTINUE);
+					}
+					this->log_molalities_map[s_num] = d;
+				}
+			}
+			opt_save = 27;
+		}
+		break;
 		}
 		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
 			break;
@@ -1415,6 +1454,19 @@ cxxSolution::add(const cxxSolution & addee, LDBLE extensive)
 				this->log_gamma_map[git->first] = git->second;
 			}
 		}
+		// Add molalities
+		std::map<int, double>::const_iterator mit = addee.log_molalities_map.begin();
+		for (; mit != addee.log_molalities_map.end(); mit++)
+		{
+			if (this->log_molalities_map.find(mit->first) != this->log_molalities_map.end())
+			{
+				this->log_molalities_map[mit->first] = this->log_molalities_map[mit->first] * f1 + mit->second * f2;
+			}
+			else
+			{
+				this->log_molalities_map[mit->first] = mit->second;
+			}
+		}
 	}
 }
 
@@ -1618,6 +1670,18 @@ cxxSolution::Serialize(Dictionary & dictionary, std::vector < int >&ints,
 			doubles.push_back(it->second);
 		}
 	}
+	/*
+	 *  log_molalities_map
+	 */
+	ints.push_back((int)log_molalities_map.size());
+	{
+		std::map < int, double >::iterator it;
+		for (it = log_molalities_map.begin(); it != log_molalities_map.end(); it++)
+		{
+			ints.push_back(it->first);
+			doubles.push_back(it->second);
+		}
+	}
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1692,6 +1756,17 @@ cxxSolution::Deserialize(Dictionary & dictionary, std::vector < int >&ints, std:
 			log_gamma_map[ints[ii++]] = doubles[dd++];
 		}
 	}
+	/*
+	 *  log_molalities_map
+	 */
+	{
+		log_molalities_map.clear();
+		int n = ints[ii++];
+		for (int i = 0; i < n; i++)
+		{
+			log_molalities_map[ints[ii++]] = doubles[dd++];
+		}
+	}
 }
 
 
@@ -1722,6 +1797,7 @@ const std::vector< std::string >::value_type temp_vopts[] = {
 	std::vector< std::string >::value_type("soln_vol"),	                            // 23
 	std::vector< std::string >::value_type("species_map"), 	                        // 24
 	std::vector< std::string >::value_type("log_gamma_map"), 	                    // 25
-	std::vector< std::string >::value_type("potential") 	                        // 26
+	std::vector< std::string >::value_type("potential"), 	                        // 26
+	std::vector< std::string >::value_type("log_molalities_map")                    // 27
 };									   
 const std::vector< std::string > cxxSolution::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	

phreeqcpp/Solution.h

@@ -66,6 +66,7 @@ class cxxSolution:public cxxNumKeyword
 	cxxNameDouble & Get_species_gamma(void)             {return this->species_gamma;}
 	std::map<int, double> & Get_species_map(void)       {return this->species_map;}
 	std::map<int, double> & Get_log_gamma_map(void)     {return this->log_gamma_map;}
+	std::map<int, double>& Get_log_molalities_map(void) { return this->log_molalities_map; }
 	std::map < std::string, cxxSolutionIsotope > & Get_isotopes(void)             {return this->isotopes;}	
 	const std::map < std::string, cxxSolutionIsotope > & Get_isotopes(void)const  {return this->isotopes;}	
 	void Set_isotopes(const std::map < std::string, cxxSolutionIsotope > &iso ) {this->isotopes = iso;}	
@@ -141,6 +142,7 @@ class cxxSolution:public cxxNumKeyword
 	const static std::vector < std::string > vopts;
 	std::map<int, double> species_map;
 	std::map<int, double> log_gamma_map;
+	std::map<int, double> log_molalities_map;
 };
 
 #endif // !defined(SOLUTION_H_INCLUDED)

phreeqcpp/mainsubs.cpp

@@ -1687,6 +1687,15 @@ xsolution_save(int n_user)
 			   temp_solution.Get_log_gamma_map()[s_x[i]->number] = s_x[i]->lg;
 		   }
 	   }
+	   // saves molalities
+	   temp_solution.Get_log_molalities_map().clear();
+	   for (int i = 0; i < this->count_s_x; i++)
+	   {
+		   if (s_x[i]->type <= H2O)
+		   {
+			   temp_solution.Get_log_molalities_map()[s_x[i]->number] = s_x[i]->lm;
+		   }
+	   }
    }
 /*
  *   Save solution