text: // GasPhase.cxx: implementation of the cxxGasPhase class.
  //
  //////////////////////////////////////////////////////////////////////
  #ifdef _DEBUG
  #pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
  #endif
  #include <cassert>				// assert
  #include <algorithm>			// std::sort
  #include <float.h>
  
  #include "Utils.h"				// define first
  #include "Phreeqc.h"
  #include "GasPhase.h"
  #include "cxxMix.h"
  #include "phqalloc.h"
  
  #if defined(PHREEQCI_GUI)
  #ifdef _DEBUG
  #define new DEBUG_NEW
  #undef THIS_FILE
  static char THIS_FILE[] = __FILE__;
  #endif
  #endif
  
  //////////////////////////////////////////////////////////////////////
  // Construction/Destruction
  //////////////////////////////////////////////////////////////////////
  
  cxxGasPhase::cxxGasPhase(PHRQ_io * io)
  	//
  	// default constructor for cxxGasPhase 
  	//
  :	cxxNumKeyword(io)
  {
  	new_def = false;
  	solution_equilibria = false;
  	n_solution = -999;
  	type = cxxGasPhase::GP_PRESSURE;
  	total_p = 1.0;
  	total_moles = 0.0;
  	volume = 1.0;
  	v_m = 0;
  	pr_in = false;
  	temperature = 298.15;
  }
  cxxGasPhase::cxxGasPhase(std::map < int, cxxGasPhase > &entity_map,
  		cxxMix & mx, int l_n_user, PHRQ_io * io)
  : cxxNumKeyword(io)
  {
  	this->n_user = this->n_user_end = l_n_user;
  	total_p = 0;
  	volume = 0;
  	v_m = 0;
  	pr_in = false;
  	bool first = true;
  	new_def = false;
  	solution_equilibria = false;
  	n_solution = -999;
  	type = cxxGasPhase::GP_PRESSURE;
  	total_moles = 0.0;
  	temperature = 298.15;
  
  //
  //   Mix
  //
  	// accumulate in map
  	std::map<std::string, cxxGasComp> comp_map;
  	std::map<std::string, cxxGasComp>::iterator comp_it;
  
  	const std::map < int, LDBLE > & mixcomps = mx.Get_mixComps();
  	std::map < int, LDBLE >::const_iterator it;
  	this->total_p  = 0;
  	double sum_fractions = 0.0;
  	for (it = mixcomps.begin(); it != mixcomps.end(); it++)
  	{
  		sum_fractions += it->second;
  	}
  	for (it = mixcomps.begin(); it != mixcomps.end(); it++)
  	{
  		if (entity_map.find(it->first) != entity_map.end())
  		{
  			const cxxGasPhase *entity_ptr =	&(entity_map.find(it->first)->second);
  			if (first)
  			{
  				this->new_def = entity_ptr->new_def;
  				this->solution_equilibria = entity_ptr->solution_equilibria;
  				this->n_solution = entity_ptr->n_solution;
  				this->type = entity_ptr->type;
  				this->total_moles = entity_ptr->total_moles * it->second;
  				this->volume = entity_ptr->volume * it->second;
  				if (sum_fractions > 0.0)
  				{
  					this->v_m = entity_ptr->v_m * it->second / sum_fractions;
  					this->total_p += entity_ptr->total_p  * it->second / sum_fractions;
  				}
  				else
  				{
  					this->v_m = 0.0;
  					this->total_p = 0.0;
  				}
  				this->pr_in = entity_ptr->pr_in;
  				this->temperature = entity_ptr->temperature;
  				first = false;
  			}
  			else
  			{
  				if (this->type != entity_ptr->type)
  				{
  					std::ostringstream oss;
  					oss << "Cannot mix two gas_phases with differing types.";
  					error_msg(oss.str().c_str(), CONTINUE);
  					return;
  				}
  
  				this->total_moles += entity_ptr->total_moles * it->second;
  				this->volume += entity_ptr->volume * it->second;
  				if (sum_fractions > 0.0)
  				{
  					this->v_m += entity_ptr->v_m * it->second / sum_fractions;
  					this->total_p += entity_ptr->total_p  * it->second / sum_fractions;
  				}
  			}
  		}
  		cxxGasPhase *gas_phase_ptr = Utilities::Rxn_find(entity_map, it->first);
  		if (gas_phase_ptr)
  		{
  			std::vector<cxxGasComp> add_comps = gas_phase_ptr->Get_gas_comps();
  			for (size_t i = 0; i < add_comps.size(); i++)
  			{
  				comp_it = comp_map.find(add_comps[i].Get_phase_name());
  				if (comp_it != comp_map.end())
  				{
  					comp_it->second.add(add_comps[i], it->second);
  				}
  				else
  				{
  					cxxGasComp gc(add_comps[i]);
  					gc.multiply(it->second);
  					comp_map[add_comps[i].Get_phase_name()] = gc;
  				}
  			}
  
  		}
  	}
  
  	// put map into vector
  	this->gas_comps.clear();
  	std::vector<cxxGasComp> gc;
  	for (comp_it = comp_map.begin(); comp_it != comp_map.end(); comp_it++)
  	{
  		this->gas_comps.push_back(comp_it->second);
  	}
  }
  cxxGasPhase::~cxxGasPhase()
  {
  }
  
  void
  cxxGasPhase::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
  {
  	unsigned int i;
  	s_oss.precision(DBL_DIG - 1);
  	std::string indent0(""), indent1(""), indent2("");
  	for (i = 0; i < indent; ++i)
  		indent0.append(Utilities::INDENT);
  	for (i = 0; i < indent + 1; ++i)
  		indent1.append(Utilities::INDENT);
  	for (i = 0; i < indent + 2; ++i)
  		indent2.append(Utilities::INDENT);
  
  	// GasPhase element and attributes
  	s_oss << indent0;
  	int n_user_local = (n_out != NULL) ? *n_out : this->n_user;
  	s_oss << "GAS_PHASE_RAW                " << n_user_local << " " << this->description << "\n";
  
  	s_oss << indent1 << "# GAS_PHASE_MODIFY candidate identifiers #\n";
  	s_oss << indent1;
  	s_oss << "-type                      " << this->type << "\n";
  	s_oss << indent1;
  	s_oss << "-total_p                   " << this->total_p << "\n";
  	s_oss << indent1;
  	s_oss << "-volume                    " << this->volume << "\n";
  	// gasPhaseComps 
  	for (size_t i = 0 ; i < this->gas_comps.size(); i++)
  	{
  		s_oss << indent1;
  		s_oss << "-component                 " << this->gas_comps[i].Get_phase_name() << "\n";
  		this->gas_comps[i].dump_raw(s_oss, indent + 2);
  	}
  
  	s_oss << indent1 << "# GAS_PHASE_MODIFY candidate identifiers with new_def=true #\n";
  	s_oss << indent1;
  	s_oss << "-new_def                   " << this->new_def << "\n";
  	s_oss << indent1;
  	s_oss << "-solution_equilibria       " << this->solution_equilibria << "\n";
  	s_oss << indent1;
  	s_oss << "-n_solution                " << this->n_solution << "\n";
  	s_oss << indent1;
  	s_oss << "-temperature               " << this->temperature << "\n";
  
  	s_oss << indent1 << "# GasPhase workspace variables #\n";
  	s_oss << indent1;
  	s_oss << "-total_moles               " << this->total_moles << "\n";
  	s_oss << indent1;
  	s_oss << "-v_m                       " << this->v_m << "\n";
  	s_oss << indent1;
  	s_oss << "-pr_in                     " << (this->pr_in ? 1 : 0) << "\n";
  	s_oss << indent1;
  	s_oss << "-totals                    " << "\n";
  	this->totals.dump_raw(s_oss, indent + 2);
  }
  
  void
  cxxGasPhase::read_raw(CParser & parser, bool check)
  {
  
  	int i;
  
  	std::istream::pos_type ptr;
  	std::istream::pos_type next_char;
  	std::string token;
  	int opt_save;
  	bool useLastLine(false);
  
  	// Read gas_phase number and description
  	this->read_number_description(parser);
  	this->Set_new_def(false);
  
  	opt_save = CParser::OPT_ERROR;
  	bool type_defined(false);
  	bool total_p_defined(false);
  	bool volume_defined(false);
  
  	for (;;)
  	{
  		int opt;
  		if (useLastLine == false)
  		{
  			opt = parser.get_option(vopts, next_char);
  		}
  		else
  		{
  			CParser::ECHO_OPTION eo = parser.get_echo_file();
  			parser.set_echo_file(CParser::EO_NONE);
  			opt = parser.getOptionFromLastLine(vopts, next_char, true);
  			parser.set_echo_file(eo);
  		}
  		if (opt == CParser::OPT_DEFAULT)
  		{
  			opt = opt_save;
  		}
  		switch (opt)
  		{
  		case CParser::OPT_EOF:
  			break;
  		case CParser::OPT_KEYWORD:
  			break;
  		case CParser::OPT_DEFAULT:
  		case CParser::OPT_ERROR:
  			opt = CParser::OPT_EOF;
  			parser.error_msg("Unknown input in GAS_PHASE_COMP_RAW keyword.",
  							 PHRQ_io::OT_CONTINUE);
  			parser.error_msg(parser.line().c_str(), PHRQ_io::OT_CONTINUE);
  			useLastLine = false;
  			break;
  
  		case 0:				// type
  			if (!(parser.get_iss() >> i))
  			{
  				this->type = cxxGasPhase::GP_PRESSURE;
  				parser.incr_input_error();
  				parser.error_msg("Expected enum for type.",
  								 PHRQ_io::OT_CONTINUE);
  			}
  			else
  			{
  				this->type = (cxxGasPhase::GP_TYPE) i;
  			}
  			type_defined = true;
  			useLastLine = false;
  			break;
  
  		case 1:				// total_p
  		case 5:				// pressure
  			if (!(parser.get_iss() >> this->total_p))
  			{
  				this->total_p = 0;
  				parser.incr_input_error();
  				parser.error_msg("Expected numeric value for total_p.",
  								 PHRQ_io::OT_CONTINUE);
  			}
  			total_p_defined = true;
  			useLastLine = false;
  			break;
  
  		case 2:				// volume
  			if (!(parser.get_iss() >> this->volume))
  			{
  				this->volume = 0;
  				parser.incr_input_error();
  				parser.error_msg("Expected numeric value for volume.",
  								 PHRQ_io::OT_CONTINUE);
  			}
  			volume_defined = true;
  			useLastLine = false;
  			break;
  
  		case 3:				// v_m
  			if (!(parser.get_iss() >> this->v_m))
  			{
  				this->v_m = 0;
  				parser.incr_input_error();
  				parser.error_msg("Expected numeric value for v_m.",
  								 PHRQ_io::OT_CONTINUE);
  			}
  			useLastLine = false;
  			break;
  		case 4:				// component
  			{
  				std::string str;
  				if (!(parser.get_iss() >> str))
  				{
  					parser.incr_input_error();
  					parser.error_msg("Expected string value for component name.",
  									 PHRQ_io::OT_CONTINUE);
  				}
  				else
  				{
  					cxxGasComp temp_comp(io);
  					temp_comp.Set_phase_name(str);
  					cxxGasComp * comp_ptr = this->Find_comp(str.c_str());
  					if (comp_ptr)
  					{
  						temp_comp = *comp_ptr;	
  					}
  					temp_comp.read_raw(parser, false);
  					if (comp_ptr)
  					{
  						for (size_t j = 0; j < this->gas_comps.size(); j++)
  						{
  							if (Utilities::strcmp_nocase(this->gas_comps[j].Get_phase_name().c_str(), str.c_str()) == 0)
  							{
  								this->gas_comps[j] = temp_comp;
  							}
  						}
  					}
  					else
  					{
  						this->gas_comps.push_back(temp_comp);
  					}
  					useLastLine = true;
  				}
  			}
  			
  			opt_save = CParser::OPT_DEFAULT;
  			break;
  		case 6:				// pr_in
  			if (!(parser.get_iss() >> i))
  			{
  				parser.incr_input_error();
  				parser.error_msg("Expected 0/1 for pr_in.", PHRQ_io::OT_CONTINUE);
  			}
  			else
  			{
  				this->pr_in = (i == 0) ? false : true;
  			}
  			useLastLine = false;
  			break;
  		case 7:				// new_def
  			if (!(parser.get_iss() >> i))
  			{
  				parser.incr_input_error();
  				parser.error_msg("Expected 0/1 for new_def.", PHRQ_io::OT_CONTINUE);
  			}
  			else
  			{
  				this->new_def = (i == 0) ? false : true;
  			}
  			useLastLine = false;
  			break;
  		case 8:				// solution_equilibria
  			if (!(parser.get_iss() >> i))
  			{
  				parser.incr_input_error();
  				parser.error_msg("Expected 0/1 for solution_equilibria.", PHRQ_io::OT_CONTINUE);
  			}
  			else
  			{
  				this->solution_equilibria = (i == 0) ? false : true;
  			}
  			useLastLine = false;
  			break;
  		case 9:				// n_solution
  			if (!(parser.get_iss() >> this->n_solution))
  			{
  				parser.incr_input_error();
  				parser.error_msg("Expected integer for n_solution.", PHRQ_io::OT_CONTINUE);
  			}
  			useLastLine = false;
  			break;
  		case 10:				// total_moles
  			if (!(parser.get_iss() >> this->total_moles))
  			{
  				this->total_moles = 0;
  				parser.incr_input_error();
  				parser.error_msg("Expected numeric value for total_moles.",
  								 PHRQ_io::OT_CONTINUE);
  			}
  			useLastLine = false;
  			break;
  		case 11:				// temperature
  			if (!(parser.get_iss() >> this->temperature))
  			{
  				this->temperature = 0;
  				parser.incr_input_error();
  				parser.error_msg("Expected numeric value for temperature.",
  								 PHRQ_io::OT_CONTINUE);
  			}
  			useLastLine = false;
  			break;
  		case 12:				// totals
  			if (this->totals.read_raw(parser, next_char) !=
  				CParser::PARSER_OK)
  			{
  				parser.incr_input_error();
  				parser.
  					error_msg
  					("Expected element name and molality for GasPhase totals.",
  					 PHRQ_io::OT_CONTINUE);
  			}
  			opt_save = 12;
  			break;
  		}
  		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
  			break;
  	}
  	if (check)
  	{
  		// members that must be defined
  		if (type_defined == false)
  		{
  			parser.incr_input_error();
  			parser.error_msg("Type not defined for GAS_PHASE_RAW input.",
  				PHRQ_io::OT_CONTINUE);
  		}
  		if (total_p_defined == false)
  		{
  			parser.incr_input_error();
  			parser.error_msg("Total_p not defined for GAS_PHASE_RAW input.",
  				PHRQ_io::OT_CONTINUE);
  		}
  		if (volume_defined == false)
  		{
  			parser.incr_input_error();
  			parser.error_msg("Volume not defined for GAS_PHASE_RAW input.",
  				PHRQ_io::OT_CONTINUE);
  		}
  	}
  }
  
  void
  cxxGasPhase::totalize(Phreeqc * phreeqc_ptr)
  {
  	this->totals.clear();
  	// component structures
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		class phase *phase_ptr;
  		int l;
  		phase_ptr = phreeqc_ptr-> phase_bsearch(this->gas_comps[i].Get_phase_name().c_str(), &l, FALSE);
  		if (phase_ptr != NULL)
  		{
  			cxxNameDouble phase_formula(phase_ptr->next_elt);
  			this->totals.add_extensive(phase_formula, this->gas_comps[i].Get_moles());
  		}
  		else
  		{
  			assert(false);
  		}
  	}
  	return;
  }
  LDBLE cxxGasPhase::Calc_total_moles(void)const
  {
  	LDBLE tot = 0.0;
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		tot += gas_comps[i].Get_moles();
  	}
  	return tot;
  }
  void cxxGasPhase::Delete_component(const std::string comp_name)
  {
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
  		{
  			this->gas_comps.erase(this->gas_comps.begin() + i); // To delete the ith element
  			break;
  		}
  	}
  }
  void cxxGasPhase::Set_component_moles(const std::string comp_name, const double moles)
  {
  	if (moles < 0.0)
  	{
  		this->Delete_component(comp_name);
  	}
  	else
  	{
  		cxxGasComp* ptr = this->Find_comp(comp_name.c_str());
  		if (ptr != NULL)
  		{
  			ptr->Set_moles(moles);
  		}
  		else
  		{
  			cxxGasComp temp_comp;
  			temp_comp.Set_phase_name(comp_name);
  			temp_comp.Set_moles(moles);
  			this->gas_comps.push_back(temp_comp);
  		}
  	}
  }
  double cxxGasPhase::Get_component_moles(const std::string comp_name)
  {
  	double moles = -1.0;
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
  		{
  			moles = this->gas_comps[i].Get_moles();
  			break;
  		}
  	}
  	return moles;
  }
  double cxxGasPhase::Get_component_p(const std::string comp_name)
  {
  	double p = -1.0;
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
  		{
  			p = this->gas_comps[i].Get_p();
  			break;
  		}
  	}
  	return p;
  }
  double cxxGasPhase::Get_component_phi(const std::string comp_name)
  {
  	double phi = -1.0;
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
  		{
  			phi = this->gas_comps[i].Get_phi();
  			break;
  		}
  	}
  	return phi;
  }
  double cxxGasPhase::Get_component_f(const std::string comp_name)
  {
  	double f = -1.0;
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name.c_str()) == 0)
  		{
  			f = this->gas_comps[i].Get_f();
  			break;
  		}
  	}
  	return f;
  }
  
  cxxGasComp *
  cxxGasPhase::Find_comp(const char * comp_name)
  {
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		if (Utilities::strcmp_nocase(this->gas_comps[i].Get_phase_name().c_str(), comp_name) == 0)
  		{
  			return &(this->gas_comps[i]);
  		}
  	}
  	return NULL;
  }
  void
  cxxGasPhase::Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles)
  {
  	ints.push_back(this->n_user);
  	ints.push_back((this->type == cxxGasPhase::GP_PRESSURE) ? 0 : 1);
  	doubles.push_back(this->total_p);
  	doubles.push_back(this->volume);
  	ints.push_back((int) this->gas_comps.size());
  	for (size_t i = 0; i < this->gas_comps.size(); i++)
  	{
  		this->gas_comps[i].Serialize(dictionary, ints, doubles);
  	}
  	ints.push_back(this->new_def ? 1 : 0);
  	ints.push_back(this->solution_equilibria ? 1 : 0);
  	ints.push_back(this->n_solution);
  	doubles.push_back(this->temperature);
  	doubles.push_back(this->total_moles);
  	doubles.push_back(this->v_m);
  	ints.push_back(this->pr_in ? 1 : 0);
  	this->totals.Serialize(dictionary, ints, doubles);
  
  }
  
  void
  cxxGasPhase::Deserialize(Dictionary & dictionary, std::vector < int >&ints, 
  	std::vector < double >&doubles, int &ii, int &dd)
  {
  	this->n_user = ints[ii++];
  	this->n_user_end = this->n_user;
  	this->description = " ";
  
  	this->type = (ints[ii++] == 0) ? cxxGasPhase::GP_PRESSURE : cxxGasPhase::GP_VOLUME;
  	this->total_p = doubles[dd++];
  	this->volume = doubles[dd++];
  	int count = ints[ii++];
  	this->gas_comps.clear();
  	for (int i = 0; i < count; i++)
  	{
  		cxxGasComp gc;
  		gc.Deserialize(dictionary, ints, doubles, ii, dd);
  		this->gas_comps.push_back(gc);
  	}
  	this->new_def = (ints[ii++] != 0) ? 1 : 0;
  	this->solution_equilibria = (ints[ii++] != 0) ? 1 : 0;
  	this->n_solution = ints[ii++];
  	this->temperature = doubles[dd++];
  	this->total_moles = doubles[dd++];
  	this->v_m = doubles[dd++];
  	this->pr_in = (ints[ii++] != 0);
  	this->totals.Deserialize(dictionary, ints, doubles, ii, dd);
  
  }
  
  
  const std::vector< std::string >::value_type temp_vopts[] = {
  	std::vector< std::string >::value_type("type"),				    //0
  	std::vector< std::string >::value_type("total_p"),				//1
  	std::vector< std::string >::value_type("volume"),				//2
  	std::vector< std::string >::value_type("v_m"),					//3
  	std::vector< std::string >::value_type("component"),			//4
  	std::vector< std::string >::value_type("pressure"),			    //5
  	std::vector< std::string >::value_type("pr_in"),				//6
  	std::vector< std::string >::value_type("new_def"),				//7
  	std::vector< std::string >::value_type("solution_equilibria"),	//8
  	std::vector< std::string >::value_type("n_solution"),			//9
  	std::vector< std::string >::value_type("total_moles"),			//10
  	std::vector< std::string >::value_type("temperature"),			//11
  	std::vector< std::string >::value_type("totals")                //12
  };									   
  const std::vector< std::string > cxxGasPhase::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);
  