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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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2b76f04a8b
Moved some methods for .h to source files to avoid need for includes. Debug and Release compile. Still need to get class version working. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3868 1feff8c3-07ed-0310-ac33-dd36852eb9cd
531 lines
14 KiB
C++
531 lines
14 KiB
C++
// PPassemblageComp.cxx: implementation of the cxxPPassemblageComp class.
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//
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//////////////////////////////////////////////////////////////////////
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#ifdef _DEBUG
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#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger)
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#endif
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#include <cassert> // assert
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#include <algorithm> // std::sort
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#include "Utils.h" // define first
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#if !defined(PHREEQC_CLASS)
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#define EXTERNAL extern
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#include "global.h"
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#else
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#include "Phreeqc.h"
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#endif
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#include "PPassemblageComp.h"
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#include "Dictionary.h"
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#include "phqalloc.h"
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#include "phrqproto.h"
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#include "output.h"
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//////////////////////////////////////////////////////////////////////
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// Construction/Destruction
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//////////////////////////////////////////////////////////////////////
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cxxPPassemblageComp::cxxPPassemblageComp()
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//
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// default constructor for cxxPPassemblageComp
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//
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{
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si = 0;
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moles = 0;
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delta = 0;
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initial_moles = 0;
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force_equality = false;
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dissolve_only = false;
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precipitate_only = false;
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}
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cxxPPassemblageComp::cxxPPassemblageComp(struct pure_phase * pure_phase_ptr)
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//
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// constructor for cxxPPassemblageComp from struct pure_phase
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//
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{
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this->set_name(pure_phase_ptr->name);
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this->set_add_formula(pure_phase_ptr->add_formula);
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si = pure_phase_ptr->si;
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moles = pure_phase_ptr->moles;
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delta = pure_phase_ptr->delta;
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initial_moles = pure_phase_ptr->initial_moles;
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force_equality = (pure_phase_ptr->force_equality == TRUE);
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dissolve_only = (pure_phase_ptr->dissolve_only == TRUE);
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precipitate_only = (pure_phase_ptr->precipitate_only == TRUE);
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}
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cxxPPassemblageComp::~cxxPPassemblageComp()
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{
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}
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struct phase *
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cxxPPassemblageComp::get_phase()
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{
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int i;
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return phase_bsearch(this->name.c_str(), &i, FALSE);
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}
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struct pure_phase *
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cxxPPassemblageComp::cxxPPassemblageComp2pure_phase(std::map < std::string, cxxPPassemblageComp > &el)
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//
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// Builds pure_phase structure from of cxxPPassemblageComp
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//
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{
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struct pure_phase *pure_phase_ptr =
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(struct pure_phase *)
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PHRQ_malloc((size_t) (el.size() * sizeof(struct pure_phase)));
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if (pure_phase_ptr == NULL)
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malloc_error();
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int i = 0;
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for (std::map < std::string, cxxPPassemblageComp >::iterator it = el.begin();
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it != el.end(); ++it)
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{
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pure_phase_ptr[i].phase = (*it).second.get_phase();
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if ((*it).second.name.size() == 0)
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pure_phase_ptr[i].name = NULL;
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else
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pure_phase_ptr[i].name = string_hsave((*it).second.name.c_str());
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if ((*it).second.add_formula.size() == 0)
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pure_phase_ptr[i].add_formula = NULL;
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else
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pure_phase_ptr[i].add_formula = string_hsave((*it).second.add_formula.c_str());
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pure_phase_ptr[i].si = (*it).second.si;
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pure_phase_ptr[i].moles = (*it).second.moles;
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pure_phase_ptr[i].delta = (*it).second.delta;
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pure_phase_ptr[i].initial_moles = (*it).second.initial_moles;
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pure_phase_ptr[i].force_equality = (int) (*it).second.force_equality;
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pure_phase_ptr[i].dissolve_only = (int) (*it).second.dissolve_only;
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pure_phase_ptr[i].precipitate_only = (int) (*it).second.precipitate_only;
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i++;
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}
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return (pure_phase_ptr);
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}
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void
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cxxPPassemblageComp::dump_xml(std::ostream & s_oss, unsigned int indent) const
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{
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//const char ERR_MESSAGE[] = "Packing pure_phase message: %s, element not found\n";
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unsigned int i;
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s_oss.precision(DBL_DIG - 1);
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std::string indent0(""), indent1(""), indent2("");
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for (i = 0; i < indent; ++i)
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indent0.append(Utilities::INDENT);
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for (i = 0; i < indent + 1; ++i)
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indent1.append(Utilities::INDENT);
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for (i = 0; i < indent + 2; ++i)
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indent2.append(Utilities::INDENT);
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// Pure_Phase element and attributes
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s_oss << indent0 << "name=\"" << this->name << "\"" << std::endl;
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s_oss << indent0 << "add_formula=\"" << this->
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add_formula << "\"" << std::endl;
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s_oss << indent0 << "si=\"" << this->si << "\"" << std::endl;
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s_oss << indent0 << "moles=\"" << this->moles << "\"" << std::endl;
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s_oss << indent0 << "delta=\"" << this->delta << "\"" << std::endl;
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s_oss << indent0 << "initial_moles=\"" << this->
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initial_moles << "\"" << std::endl;
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s_oss << indent0 << "force_equality=\"" << this->
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force_equality << "\"" << std::endl;
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s_oss << indent0 << "dissolve_only=\"" << this->
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dissolve_only << "\"" << std::endl;
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s_oss << indent0 << "precipitate_only=\"" << this->
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precipitate_only << "\"" << std::endl;
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}
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void
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cxxPPassemblageComp::dump_raw(std::ostream & s_oss, unsigned int indent) const
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{
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//const char ERR_MESSAGE[] = "Packing pure_phase message: %s, element not found\n";
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unsigned int i;
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s_oss.precision(DBL_DIG - 1);
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std::string indent0(""), indent1(""), indent2("");
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for (i = 0; i < indent; ++i)
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indent0.append(Utilities::INDENT);
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for (i = 0; i < indent + 1; ++i)
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indent1.append(Utilities::INDENT);
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for (i = 0; i < indent + 2; ++i)
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indent2.append(Utilities::INDENT);
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// Pure_Phase element and attributes
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if (this->name.size() != 0)
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s_oss << indent0 << "-name " << this->name << std::endl;
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if (this->add_formula.size() != 0)
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s_oss << indent1 << "-add_formula " << this->add_formula << std::endl;
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s_oss << indent1 << "-si " << this->si << std::endl;
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s_oss << indent1 << "-moles " << this->moles << std::endl;
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s_oss << indent1 << "-delta " << this->delta << std::endl;
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s_oss << indent1 << "-initial_moles " << this->initial_moles << std::endl;
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s_oss << indent1 << "-force_equality " << this->force_equality << std::endl;
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s_oss << indent1 << "-dissolve_only " << this->dissolve_only << std::endl;
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s_oss << indent1 << "-precipitate_only " << this->precipitate_only << std::endl;
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}
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void
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cxxPPassemblageComp::read_raw(CParser & parser, bool check)
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{
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std::string str;
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static std::vector < std::string > vopts;
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if (vopts.empty())
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{
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vopts.reserve(10);
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vopts.push_back("name"); // 0
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vopts.push_back("add_formula"); // 1
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vopts.push_back("si"); // 2
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vopts.push_back("moles"); // 3
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vopts.push_back("delta"); // 4
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vopts.push_back("initial_moles"); // 5
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vopts.push_back("dissolve_only"); // 6
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vopts.push_back("force_equality"); // 7
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vopts.push_back("precipitate_only"); // 8
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}
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std::istream::pos_type ptr;
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std::istream::pos_type next_char;
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std::string token;
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int opt_save;
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opt_save = CParser::OPT_ERROR;
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bool name_defined(false);
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bool si_defined(false);
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bool moles_defined(false);
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bool delta_defined(false);
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bool initial_moles_defined(false);
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bool dissolve_only_defined(false);
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bool force_equality_defined(false);
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bool precipitate_only_defined(false);
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for (;;)
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{
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int opt = parser.get_option(vopts, next_char);
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if (opt == CParser::OPT_DEFAULT)
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{
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opt = opt_save;
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}
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switch (opt)
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{
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case CParser::OPT_EOF:
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break;
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case CParser::OPT_KEYWORD:
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break;
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case CParser::OPT_DEFAULT:
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case CParser::OPT_ERROR:
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opt = CParser::OPT_KEYWORD;
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// Allow return to Exchange for more processing
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//parser.error_msg("Unknown input in PURE_PHASE read.", CParser::OT_CONTINUE);
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//parser.error_msg(parser.line().c_str(), CParser::OT_CONTINUE);
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break;
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case 0: // name
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if (!(parser.get_iss() >> str))
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{
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this->name.clear();
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parser.incr_input_error();
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parser.error_msg("Expected string value for name.",
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CParser::OT_CONTINUE);
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}
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else
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{
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this->name = str;
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}
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name_defined = true;
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break;
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case 1: // add_formula
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if (!(parser.get_iss() >> str))
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{
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this->add_formula.clear();
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parser.incr_input_error();
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parser.error_msg("Expected string value for add_formula.",
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CParser::OT_CONTINUE);
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}
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else
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{
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this->add_formula = str;
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}
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break;
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case 2: // si
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if (!(parser.get_iss() >> this->si))
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{
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this->si = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for si.",
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CParser::OT_CONTINUE);
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}
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si_defined = true;
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break;
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case 3: // moles
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if (!(parser.get_iss() >> this->moles))
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{
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this->moles = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for moles.",
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CParser::OT_CONTINUE);
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}
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moles_defined = true;
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break;
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case 4: // delta
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if (!(parser.get_iss() >> this->delta))
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{
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this->delta = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for delta.",
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CParser::OT_CONTINUE);
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}
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delta_defined = true;
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break;
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case 5: // initial_moles
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if (!(parser.get_iss() >> this->initial_moles))
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{
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this->initial_moles = 0;
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for initial_moles.",
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CParser::OT_CONTINUE);
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}
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initial_moles_defined = true;
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break;
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case 6: // dissolve_only
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if (!(parser.get_iss() >> this->dissolve_only))
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{
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this->dissolve_only = false;
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parser.incr_input_error();
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parser.error_msg("Expected boolean value for dissolve_only.",
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CParser::OT_CONTINUE);
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}
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dissolve_only_defined = true;
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if (this->dissolve_only)
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{
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this->precipitate_only = false;
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}
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break;
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case 7: // force_equality
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if (!(parser.get_iss() >> this->force_equality))
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{
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this->force_equality = false;
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parser.incr_input_error();
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parser.error_msg("Expected boolean value for force_equality.",
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CParser::OT_CONTINUE);
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}
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force_equality_defined = true;
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break;
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case 8: // precipitate_only
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if (!(parser.get_iss() >> this->precipitate_only))
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{
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this->precipitate_only = false;
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parser.incr_input_error();
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parser.error_msg("Expected boolean value for precipitate_only.",
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CParser::OT_CONTINUE);
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}
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precipitate_only_defined = true;
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if (this->precipitate_only)
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{
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this->dissolve_only = false;
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}
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break;
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}
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if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
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break;
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}
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// members that must be defined
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if (check)
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{
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if (name_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Name not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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if (si_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Si not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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if (moles_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Moles not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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if (delta_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Delta not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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if (initial_moles_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Initial_moles not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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if (dissolve_only_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg("Dissolve_only not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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/* don't check to maintain backward compatibility
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if (precipitate_only_defined == false)
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{
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parser.incr_input_error();
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parser.
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error_msg("Precipitate_only not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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*/
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if (force_equality_defined == false)
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{
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parser.incr_input_error();
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parser.error_msg
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("Force_equality not defined for PPassemblageComp input.",
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CParser::OT_CONTINUE);
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}
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}
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}
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#ifdef USE_MPI
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void
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cxxPPassemblageComp::mpi_pack(std::vector < int >&ints,
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std::vector < double >&doubles)
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{
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extern cxxDictionary dictionary;
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ints.push_back(dictionary.string2int(this->name));
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ints.push_back(dictionary.string2int(this->add_formula));
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doubles.push_back(this->si);
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doubles.push_back(this->moles);
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doubles.push_back(this->delta);
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doubles.push_back(this->initial_moles);
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ints.push_back((int) this->force_equality);
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ints.push_back((int) this->dissolve_only);
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ints.push_back((int) this->precipitate_only);
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}
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void
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cxxPPassemblageComp::mpi_unpack(int *ints, int *ii, double *doubles, int *dd)
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{
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extern cxxDictionary dictionary;
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int i = *ii;
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int d = *dd;
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this->name = dictionary.int2stdstring(ints[i++]);
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this->add_formula = dictionary.int2stdstring(ints[i++]);
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this->si = doubles[d++];
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this->moles = doubles[d++];
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this->delta = doubles[d++];
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this->initial_moles = doubles[d++];
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this->force_equality = (ints[i++] != 0);
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this->dissolve_only = (ints[i++] != 0);
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this->precipitate_only = (ints[i++] != 0);
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*ii = i;
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*dd = d;
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}
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#endif
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void
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cxxPPassemblageComp::totalize()
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{
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this->totals.clear();
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// component structures
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if (this->add_formula.size() != 0)
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return;
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struct phase *phase_ptr;
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int l;
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phase_ptr = phase_bsearch(this->name.c_str(), &l, FALSE);
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if (phase_ptr != NULL)
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{
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cxxNameDouble phase_formula(phase_ptr->next_elt);
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this->totals.add_extensive(phase_formula, this->moles);
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}
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else
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{
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assert(false);
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}
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return;
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}
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void
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cxxPPassemblageComp::add(const cxxPPassemblageComp & addee, double extensive)
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{
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double ext1, ext2, f1, f2;
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if (extensive == 0.0)
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return;
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if (addee.name.size() == 0)
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return;
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// this and addee must have same name
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// otherwise generate a new PPassemblagComp with multiply
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ext1 = this->moles;
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ext2 = addee.moles * extensive;
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if (ext1 + ext2 != 0)
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{
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f1 = ext1 / (ext1 + ext2);
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f2 = ext2 / (ext1 + ext2);
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}
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else
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{
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f1 = 0.5;
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f2 = 0.5;
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}
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//char * name;
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//char *add_formula;
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if (this->name.size() == 0 && addee.name.size() == 0)
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{
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return;
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}
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assert(this->name == addee.name);
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if (this->add_formula != addee.add_formula)
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{
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std::ostringstream oss;
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oss <<
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"Can not mix two Equilibrium_phases with differing add_formulae., "
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<< this->name;
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error_msg(oss.str().c_str(), CONTINUE);
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input_error++;
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return;
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}
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//double si;
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|
this->si = this->si * f1 + addee.si * f2;
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//double moles;
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|
this->moles += addee.moles * extensive;
|
|
//double delta;
|
|
this->delta += addee.delta * extensive;
|
|
//double initial_moles;
|
|
this->initial_moles += addee.initial_moles * extensive;
|
|
//bool force_equality;
|
|
//bool dissolve_only;
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|
|
|
}
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|
|
|
void
|
|
cxxPPassemblageComp::multiply(double extensive)
|
|
{
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|
//char * name;
|
|
//char *add_formula;
|
|
//double si;
|
|
//double moles;
|
|
this->moles *= extensive;
|
|
//double delta;
|
|
this->delta *= extensive;
|
|
//double initial_moles;
|
|
this->initial_moles *= extensive;
|
|
//bool force_equality;
|
|
//bool dissolve_only;
|
|
}
|