pyEQL 1.4.0rc9__cp313-cp313-macosx_11_0_arm64.whl

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

@@ -0,0 +1,441 @@
+// PPassemblageComp.cxx: implementation of the cxxPPassemblageComp class.
+//
+//////////////////////////////////////////////////////////////////////
+#ifdef _DEBUG
+#pragma warning(disable : 4786)	// disable truncation warning (Only used by debugger)
+#endif
+#include <cassert>				// assert
+#include <algorithm>			// std::sort
+
+#include "Utils.h"				// define first
+#include "Phreeqc.h"
+#include "PPassemblageComp.h"
+#include "Dictionary.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
+//////////////////////////////////////////////////////////////////////
+
+cxxPPassemblageComp::cxxPPassemblageComp(PHRQ_io *io)
+:
+PHRQ_base(io)
+	//
+	// default constructor for cxxPPassemblageComp 
+	//
+{
+	si = 0;
+	si_org = 0;
+	moles = 10;
+	delta = 0;
+	initial_moles = 0;
+	force_equality = false;
+	dissolve_only = false;
+	precipitate_only = false;
+}
+
+cxxPPassemblageComp::~cxxPPassemblageComp()
+{
+}
+
+void
+cxxPPassemblageComp::dump_xml(std::ostream & s_oss, unsigned int indent) 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);
+
+	// Pure_Phase element and attributes
+
+	s_oss << indent0 << "name=\"" << this->name << "\"" << "\n";
+	s_oss << indent0 << "add_formula=\"" << this->add_formula << "\"" << "\n";
+	s_oss << indent0 << "si=\"" << this->si << "\"" << "\n";
+	s_oss << indent0 << "si_org=\"" << this->si_org << "\"" << "\n";
+	s_oss << indent0 << "moles=\"" << this->moles << "\"" << "\n";
+	s_oss << indent0 << "delta=\"" << this->delta << "\"" << "\n";
+	s_oss << indent0 << "initial_moles=\"" << this->
+		initial_moles << "\"" << "\n";
+	s_oss << indent0 << "force_equality=\"" << this->
+		force_equality << "\"" << "\n";
+	s_oss << indent0 << "dissolve_only=\"" << this->
+		dissolve_only << "\"" << "\n";
+	s_oss << indent0 << "precipitate_only=\"" << this->
+		precipitate_only << "\"" << "\n";
+
+}
+
+void
+cxxPPassemblageComp::dump_raw(std::ostream & s_oss, unsigned int indent) 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);
+
+	// Pure_Phase element and attributes
+	s_oss << indent1 << "# EQUILIBRIUM_PHASES_MODIFY candidate identifiers #\n";
+	if (this->add_formula.size() != 0)
+		s_oss << indent1 << "-add_formula           " << this->add_formula << "\n";
+	s_oss << indent1 << "-si                    " << this->si << "\n";
+	s_oss << indent1 << "-moles                 " << this->moles << "\n";
+	s_oss << indent1 << "-force_equality        " << this->force_equality << "\n";
+	s_oss << indent1 << "-dissolve_only         " << this->dissolve_only << "\n";
+	s_oss << indent1 << "-precipitate_only      " << this->precipitate_only << "\n";
+
+	s_oss << indent1 << "# PPassemblage workspace variables #\n";
+	s_oss << indent1 << "-si_org                " << this->si_org << "\n";
+	s_oss << indent1 << "-delta                 " << this->delta << "\n";
+	s_oss << indent1 << "-initial_moles         " << this->initial_moles << "\n";
+	s_oss << indent1 << "-totals                " << "\n";
+	this->totals.dump_raw(s_oss, indent + 2);
+}
+
+void
+cxxPPassemblageComp::read_raw(CParser & parser, bool check)
+{
+	std::string str;
+
+	std::istream::pos_type ptr;
+	std::istream::pos_type next_char;
+	std::string token;
+	int opt_save;
+
+	opt_save = CParser::OPT_ERROR;
+	bool si_defined(false);
+	bool moles_defined(false);
+	bool delta_defined(false);
+	bool initial_moles_defined(false);
+	bool dissolve_only_defined(false);
+	bool force_equality_defined(false);
+
+	for (;;)
+	{
+		int opt = parser.get_option(vopts, next_char);
+		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_KEYWORD;
+			// Allow return to Exchange for more processing
+			break;
+
+		case 0:				// name
+			parser.warning_msg("-name ignored. Name is defined with -component.");
+			break;
+
+		case 1:				// add_formula
+			if (!(parser.get_iss() >> str))
+			{
+				this->add_formula.clear();
+				parser.incr_input_error();
+				parser.error_msg("Expected string value for add_formula.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			else
+			{
+				this->add_formula = str;
+			}
+			break;
+
+		case 2:				// si
+			if (!(parser.get_iss() >> this->si))
+			{
+				this->si = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for si.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			si_defined = true;
+			break;
+
+		case 3:				// moles
+			if (!(parser.get_iss() >> this->moles))
+			{
+				this->moles = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for moles.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			moles_defined = true;
+			break;
+
+		case 4:				// delta
+			if (!(parser.get_iss() >> this->delta))
+			{
+				this->delta = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for delta.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			delta_defined = true;
+			break;
+
+		case 5:				// initial_moles
+			if (!(parser.get_iss() >> this->initial_moles))
+			{
+				this->initial_moles = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for initial_moles.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			initial_moles_defined = true;
+			break;
+
+
+		case 6:				// dissolve_only
+			if (!(parser.get_iss() >> this->dissolve_only))
+			{
+				this->dissolve_only = false;
+				parser.incr_input_error();
+				parser.error_msg("Expected boolean value for dissolve_only.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			dissolve_only_defined = true;
+			if (this->dissolve_only)
+			{
+				this->precipitate_only = false;
+			}
+			break;
+
+		case 7:				// force_equality
+			if (!(parser.get_iss() >> this->force_equality))
+			{
+				this->force_equality = false;
+				parser.incr_input_error();
+				parser.error_msg("Expected boolean value for force_equality.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			force_equality_defined = true;
+			break;
+
+		case 8:				// precipitate_only
+			if (!(parser.get_iss() >> this->precipitate_only))
+			{
+				this->precipitate_only = false;
+				parser.incr_input_error();
+				parser.error_msg("Expected boolean value for precipitate_only.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			if (this->precipitate_only)
+			{
+				this->dissolve_only = false;
+			}
+			break;
+		case 9:				// si_org
+			if (!(parser.get_iss() >> this->si_org))
+			{
+				this->si_org = 0;
+				parser.incr_input_error();
+				parser.error_msg("Expected numeric value for si_org.",
+								 PHRQ_io::OT_CONTINUE);
+			}
+			break;
+		case 10:				// 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 Surface totals.",
+					 PHRQ_io::OT_CONTINUE);
+			}
+			opt_save = 10;
+			break;
+		}
+		if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
+			break;
+	}
+	// members that must be defined
+	if (check)
+	{
+		if (si_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Si not defined for PPassemblageComp input.",
+				PHRQ_io::OT_CONTINUE);
+		}
+		if (moles_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Moles not defined for PPassemblageComp input.",
+				PHRQ_io::OT_CONTINUE);
+		}
+		if (delta_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Delta not defined for PPassemblageComp input.",
+				PHRQ_io::OT_CONTINUE);
+		}
+		if (initial_moles_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Initial_moles not defined for PPassemblageComp input.",
+				PHRQ_io::OT_CONTINUE);
+		}
+		if (dissolve_only_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg("Dissolve_only not defined for PPassemblageComp input.",
+				PHRQ_io::OT_CONTINUE);
+		}
+		if (force_equality_defined == false)
+		{
+			parser.incr_input_error();
+			parser.error_msg
+				("Force_equality not defined for PPassemblageComp input.",
+				PHRQ_io::OT_CONTINUE);
+		}
+	}
+}
+
+void
+cxxPPassemblageComp::totalize(Phreeqc * phreeqc_ptr)
+{
+	this->totals.clear();
+	// component structures
+	if (this->add_formula.size() != 0)
+		return;
+	class phase *phase_ptr;
+	int l;
+	phase_ptr = phreeqc_ptr-> phase_bsearch(this->name.c_str(), &l, FALSE);
+	if (phase_ptr != NULL)
+	{
+		cxxNameDouble phase_formula(phase_ptr->next_elt);
+		this->totals.add_extensive(phase_formula, this->moles);
+	}
+	else
+	{
+		assert(false);
+	}
+	return;
+}
+
+
+void
+cxxPPassemblageComp::add(const cxxPPassemblageComp & addee, LDBLE extensive)
+{
+	LDBLE ext1, ext2, f1, f2;
+	if (extensive == 0.0)
+		return;
+	if (addee.name.size() == 0)
+		return;
+	// this and addee must have same name
+	// otherwise generate a new PPassemblagComp with multiply
+
+	ext1 = this->moles;
+	ext2 = addee.moles * extensive;
+	if (ext1 + ext2 != 0)
+	{
+		f1 = ext1 / (ext1 + ext2);
+		f2 = ext2 / (ext1 + ext2);
+	}
+	else
+	{
+		f1 = 0.5;
+		f2 = 0.5;
+	}
+
+	if (this->name.size() == 0 && addee.name.size() == 0)
+	{
+		return;
+	}
+	assert(this->name == addee.name);
+	if (this->add_formula != addee.add_formula)
+	{
+		std::ostringstream oss;
+		oss <<
+			"Cannot mix two Equilibrium_phases with differing add_formulae., "
+			<< this->name;
+		error_msg(oss.str().c_str(), CONTINUE);
+		return;
+	}
+	this->si = this->si * f1 + addee.si * f2;
+	this->si_org = this->si_org * f1 + addee.si_org * f2;
+	this->moles += addee.moles * extensive;
+	this->delta += addee.delta * extensive;
+	this->initial_moles += addee.initial_moles * extensive;
+}
+
+void
+cxxPPassemblageComp::multiply(LDBLE extensive)
+{
+	this->moles *= extensive;
+	this->delta *= extensive;
+	this->initial_moles *= extensive;
+}
+void
+cxxPPassemblageComp::Serialize(Dictionary & dictionary, std::vector < int >&ints, 
+	std::vector < double >&doubles)
+{
+	ints.push_back(dictionary.Find(this->name));
+	ints.push_back(dictionary.Find(this->add_formula));
+	doubles.push_back(this->si);
+	doubles.push_back(this->si_org);
+	doubles.push_back(this->moles);
+	doubles.push_back(this->delta);
+	doubles.push_back(this->initial_moles);
+	ints.push_back( this->force_equality ? 1 : 0);
+	ints.push_back(this->dissolve_only ? 1 : 0);
+	ints.push_back(this->precipitate_only ? 1 : 0);
+	this->totals.Serialize(dictionary, ints, doubles);
+}
+
+void
+cxxPPassemblageComp::Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd)
+{
+	this->name = dictionary.GetWords()[ints[ii++]];
+	this->add_formula = dictionary.GetWords()[ints[ii++]];
+	this->si = doubles[dd++];
+	this->si_org = doubles[dd++];
+	this->moles = doubles[dd++];
+	this->delta = doubles[dd++];
+	this->initial_moles = doubles[dd++];
+	this->force_equality = (ints[ii++] != 0);
+	this->dissolve_only = (ints[ii++] != 0);
+	this->precipitate_only = (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("name"),	            // 0                 
+	std::vector< std::string >::value_type("add_formula"),	    // 1
+	std::vector< std::string >::value_type("si"),	            // 2
+	std::vector< std::string >::value_type("moles"),	        // 3
+	std::vector< std::string >::value_type("delta"),	        // 4
+	std::vector< std::string >::value_type("initial_moles"),	// 5     
+	std::vector< std::string >::value_type("dissolve_only"),	// 6
+	std::vector< std::string >::value_type("force_equality"),	// 7
+	std::vector< std::string >::value_type("precipitate_only"),	// 8
+	std::vector< std::string >::value_type("si_org"),	        // 9
+	std::vector< std::string >::value_type("totals") 	        // 10
+};									   
+const std::vector< std::string > cxxPPassemblageComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);	

pyEQL/phreeqc/ext/iphreeqc-3.8.6-17100/src/phreeqcpp/PPassemblageComp.h

@@ -0,0 +1,83 @@
+#if !defined(PPASSEMBLAGECOMP_H_INCLUDED)
+#define PPASSEMBLAGECOMP_H_INCLUDED
+
+#include <cassert>				// assert
+#include <map>					// std::map
+#include <string>				// std::string
+#include <list>					// std::list
+#include <vector>				// std::vector
+
+#include "NameDouble.h"
+
+class cxxPPassemblageComp: public PHRQ_base
+{
+
+  public:
+	cxxPPassemblageComp(PHRQ_io *io=NULL);
+	virtual ~cxxPPassemblageComp();
+
+	void dump_xml(std::ostream & os, unsigned int indent = 0) const;
+	void dump_raw(std::ostream & s_oss, unsigned int indent) const;
+	void read_raw(CParser & parser, bool check = true);
+
+	const std::string &Get_name() const	{return this->name;}
+	void Set_name(const char * s)
+	{
+		if(s != NULL)
+			this->name = std::string(s);
+		else
+			this->name.clear();
+	}
+	const std::string &Get_add_formula() const {return this->add_formula;}
+	void Set_add_formula(const char * s)
+	{
+		if(s != NULL)
+			this->add_formula = std::string(s);
+		else
+			this->add_formula.clear();
+	}
+
+	void totalize(Phreeqc * phreeqc_ptr);
+	const cxxNameDouble & Get_totals() const {return (this->totals);}
+	void Get_totals(cxxNameDouble & nd) {this->totals = nd;}
+	LDBLE Get_si() const {return this->si;}
+	void Set_si(LDBLE t) {this->si = t;}
+	LDBLE Get_si_org() const {return this->si_org;}
+	void Set_si_org(LDBLE t) {this->si_org = t;}
+	LDBLE Get_moles() const {return this->moles;}
+	void Set_moles(LDBLE t) {this->moles = t;}
+	LDBLE Get_delta() const {return this->delta;}
+	void Set_delta(LDBLE t) {this->delta = t;}
+	LDBLE Get_initial_moles() const {return this->initial_moles;}
+	void Set_initial_moles(LDBLE t) {this->initial_moles = t;}
+
+	bool Get_force_equality() const {return this->force_equality;}
+	void Set_force_equality(bool tf) {this->force_equality = tf;}
+	bool Get_dissolve_only() const {return this->dissolve_only;}
+	void Set_dissolve_only(bool tf) {this->dissolve_only = tf;}
+	bool Get_precipitate_only() const {return this->precipitate_only;}
+	void Set_precipitate_only(bool tf) {this->precipitate_only = tf;}
+
+	void add(const cxxPPassemblageComp & comp, LDBLE extensive);
+	void multiply(LDBLE extensive);
+	void Serialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles);
+	void Deserialize(Dictionary & dictionary, std::vector < int >&ints, std::vector < double >&doubles, int &ii, int &dd);
+
+protected:
+	std::string name;
+	std::string add_formula;
+	LDBLE si;
+	LDBLE si_org;
+	LDBLE moles;
+	LDBLE delta;
+	LDBLE initial_moles;
+	bool force_equality;
+	bool dissolve_only;
+	bool precipitate_only;
+	cxxNameDouble totals;
+	const static std::vector < std::string > vopts;
+public:
+
+};
+
+#endif // !defined(PPASSEMBLAGECOMP_H_INCLUDED)