pyEQL 1.4.0rc9__cp313-cp313-macosx_10_13_x86_64.whl

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/GasPhase.cxx

@@ -0,0 +1,659 @@
+// 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]);