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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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ea54bb8f57
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@6076 1feff8c3-07ed-0310-ac33-dd36852eb9cd
407 lines
9.6 KiB
C++
407 lines
9.6 KiB
C++
// SSassemblage.cxx: implementation of the cxxSSassemblage 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 <float.h>
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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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#include "Phreeqc.h"
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#include "SSassemblage.h"
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#include "SS.h"
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#include "cxxMix.h"
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#include "phqalloc.h"
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//////////////////////////////////////////////////////////////////////
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// Construction/Destruction
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//////////////////////////////////////////////////////////////////////
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cxxSSassemblage::cxxSSassemblage(PHRQ_io * io)
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//
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// default constructor for cxxSSassemblage
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//
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: cxxNumKeyword(io)
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{
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}
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#ifdef SKIP
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cxxSSassemblage::cxxSSassemblage(struct ss_assemblage * ss_assemblage_ptr, PHRQ_io * io)
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//
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// constructor for cxxSSassemblage from struct SSassemblage
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//
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:
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cxxNumKeyword(io)
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{
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int i;
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this->Set_description(ss_assemblage_ptr->description);
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n_user = ss_assemblage_ptr->n_user;
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n_user_end = ss_assemblage_ptr->n_user_end;
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for (i = 0; i < ss_assemblage_ptr->count_s_s; i++)
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{
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cxxSS ssSS(&(ss_assemblage_ptr->s_s[i]), this->Get_io());
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std::string str(ssSS.Get_name());
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SSs[str] = ssSS;
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}
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}
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#endif
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cxxSSassemblage::cxxSSassemblage(const std::map < int,
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cxxSSassemblage > &entities, cxxMix & mix,
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int l_n_user, PHRQ_io * io):
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cxxNumKeyword(io)
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{
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this->n_user = this->n_user_end = l_n_user;
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//std::list<cxxSS> SSs;
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//
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// Mix
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//
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const std::map < int, LDBLE >&mixcomps = mix.Get_mixComps();
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std::map < int, LDBLE >::const_iterator it;
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for (it = mixcomps.begin(); it != mixcomps.end(); it++)
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{
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if (entities.find(it->first) != entities.end())
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{
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const cxxSSassemblage *entity_ptr =
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&(entities.find(it->first)->second);
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this->add(*entity_ptr, it->second);
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}
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}
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}
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cxxSSassemblage::~cxxSSassemblage()
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{
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}
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#ifdef SKIP
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void
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cxxSSassemblage::dump_xml(std::ostream & s_oss, unsigned int indent) const const
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{
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//const char ERR_MESSAGE[] = "Packing SSassemblage 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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// SSassemblage element and attributes
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s_oss << indent0;
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s_oss << "<EQUILIBRIUM_PHASES " << "\n";
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// eltList
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this->eltList.dump_xml(s_oss, indent + 1);
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// SSs
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s_oss << indent1;
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s_oss << "<pure_phases " << "\n";
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for (std::list < cxxSS >::const_iterator it =
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SSs.begin(); it != SSs.end(); ++it)
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{
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it->dump_xml(s_oss, indent + 2);
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}
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}
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#endif
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void
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cxxSSassemblage::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) const
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{
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//const char ERR_MESSAGE[] = "Packing SSassemblage 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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// SSassemblage element and attributes
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s_oss << indent0;
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int n_user_local = (n_out != NULL) ? *n_out : this->n_user;
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s_oss << "SOLID_SOLUTIONS_RAW " << n_user_local << " " << this->description << "\n";
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// SSs
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for (std::map < std::string, cxxSS >::const_iterator it =
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SSs.begin(); it != SSs.end(); ++it)
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{
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s_oss << indent1;
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s_oss << "-solid_solution " << it->first << "\n";
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(*it).second.dump_raw(s_oss, indent + 2);
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}
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}
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void
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cxxSSassemblage::read_raw(CParser & parser, bool check)
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{
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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("solid_solution"); // 0
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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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bool useLastLine(false);
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cxxSS *ss_ptr = NULL;
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// Read SSassemblage number and description
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this->read_number_description(parser);
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opt_save = CParser::OPT_ERROR;
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for (;;)
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{
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int opt;
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if (useLastLine == false)
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{
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opt = parser.get_option(vopts, next_char);
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}
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else
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{
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opt = parser.getOptionFromLastLine(vopts, next_char, true);
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}
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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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useLastLine = false;
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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_EOF;
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parser.
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error_msg("Unknown input in SOLID_SOLUTIONS_RAW or SOLID_SOLUTIONS_MODIFY keyword.",
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PHRQ_io::OT_CONTINUE);
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parser.error_msg(parser.line().c_str(), PHRQ_io::OT_CONTINUE);
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break;
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case 0: // solid_solution
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{
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std::string str;
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if (!(parser.get_iss() >> str))
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{
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parser.incr_input_error();
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parser.error_msg("Expected string value for solid solution name.",
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PHRQ_io::OT_CONTINUE);
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}
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cxxSS temp_ss(this->Get_io());
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temp_ss.Set_name(str);
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ss_ptr = this->Find(str);
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if (ss_ptr)
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{
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temp_ss = *ss_ptr;
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}
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temp_ss.read_raw(parser, false);
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this->SSs[str] = temp_ss;
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}
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useLastLine = true;
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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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}
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#ifdef SKIP
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void
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cxxSSassemblage::read_raw(CParser & parser, bool check)
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{
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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("solid_solution"); // 0
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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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bool useLastLine(false);
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// Read SSassemblage number and description
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this->read_number_description(parser);
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opt_save = CParser::OPT_ERROR;
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for (;;)
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{
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int opt;
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if (useLastLine == false)
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{
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opt = parser.get_option(vopts, next_char);
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}
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else
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{
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opt = parser.getOptionFromLastLine(vopts, next_char);
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}
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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_EOF;
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parser.
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error_msg("Unknown input in SOLID_SOLUTIONS_RAW or SOLID_SOLUTIONS_MODIFY keyword.",
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PHRQ_io::OT_CONTINUE);
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parser.error_msg(parser.line().c_str(), PHRQ_io::OT_CONTINUE);
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useLastLine = false;
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break;
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case 0: // solid_solution
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{
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cxxSS ec(this->Get_io());
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// preliminary read
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parser.set_accumulate(true);
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ec.read_raw(parser, false);
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parser.set_accumulate(false);
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std::istringstream is(parser.get_accumulated());
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CParser reread(is, this->Get_io());
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reread.set_echo_file(CParser::EO_NONE);
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reread.set_echo_stream(CParser::EO_NONE);
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if (this->SSs.find(ec.Get_name()) != this->SSs.end())
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{
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cxxSS & ec1 = this->SSs.find(ec.Get_name())->second;
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ec1.read_raw(reread, false);
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}
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else
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{
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cxxSS ec1(this->Get_io());
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ec1.read_raw(reread, false);
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std::string str(ec1.Get_name());
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this->SSs[str] = ec1;
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}
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}
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useLastLine = true;
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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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}
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#endif
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#ifdef USE_MPI
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/* ---------------------------------------------------------------------- */
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void
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cxxSSassemblage::mpi_pack(std::vector < int >&ints,
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std::vector < LDBLE >&doubles)
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/* ---------------------------------------------------------------------- */
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{
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/* int n_user; */
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ints.push_back(this->n_user);
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ints.push_back((int) this->SSs.size());
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for (std::map < std::string, cxxSS >::iterator it =
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this->SSs.begin(); it != this->SSs.end();
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it++)
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{
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(*it).second.mpi_pack(ints, doubles);
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}
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}
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/* ---------------------------------------------------------------------- */
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void
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cxxSSassemblage::mpi_unpack(int *ints, int *ii, LDBLE *doubles, int *dd)
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/* ---------------------------------------------------------------------- */
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{
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int i = *ii;
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int d = *dd;
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/* int n_user; */
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this->n_user = ints[i++];
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this->n_user_end = this->n_user;
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this->description = " ";
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int count = ints[i++];
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this->SSs.clear();
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for (int n = 0; n < count; n++)
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{
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cxxSS ssc;
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ssc.mpi_unpack(ints, &i, doubles, &d);
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std::string str(ssc.get_name());
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this->SSs[str] = ssc;
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}
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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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cxxSSassemblage::totalize(PHREEQC_PTR_ARG)
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{
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this->totals.clear();
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// component structures
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for (std::map < std::string, cxxSS >::iterator it =
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SSs.begin(); it != SSs.end(); ++it)
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{
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(*it).second.totalize(P_INSTANCE);
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this->totals.add_extensive((*it).second.Get_totals(), 1.0);
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}
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return;
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}
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void
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cxxSSassemblage::add(const cxxSSassemblage & addee, LDBLE extensive)
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//
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// Add to existing ssassemblage to "this" ssassemblage
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//
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{
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if (extensive == 0.0)
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return;
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for (std::map < std::string, cxxSS >::const_iterator itadd =
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addee.SSs.begin(); itadd != addee.SSs.end();
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++itadd)
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{
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std::map < std::string, cxxSS >::iterator it =
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this->SSs.find((*itadd).first);
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if (it != this->SSs.end())
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{
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(*it).second.add((*itadd).second, extensive);
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}
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else
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{
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cxxSS entity = (*itadd).second;
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entity.multiply(extensive);
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std::string str(entity.Get_name());
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this->SSs[str] = entity;
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}
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}
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}
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std::vector<cxxSS *> cxxSSassemblage::
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Vectorize(void)
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{
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std::vector<cxxSS *> ss_v;
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std::map<std::string, cxxSS>::iterator it;
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for (it = this->SSs.begin(); it != this->SSs.end(); it++)
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{
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ss_v.push_back(&(it->second));
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}
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return ss_v;
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}
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cxxSS * cxxSSassemblage::
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Find(const std::string &s)
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{
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std::map<std::string, cxxSS>::iterator it;
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it = this->SSs.find(s);
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if (it != this->SSs.end())
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return &(it->second);
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return NULL;
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} |