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60a1544019
Will remove cpp and header files and make phreeqc an external directory. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@785 1feff8c3-07ed-0310-ac33-dd36852eb9cd
313 lines
7.1 KiB
C++
313 lines
7.1 KiB
C++
// Solution.cxx: implementation of the CSolutionxx class.
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//
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//////////////////////////////////////////////////////////////////////
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#include "Solution.h"
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#include <cassert> // assert
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#include <algorithm> // std::sort
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//////////////////////////////////////////////////////////////////////
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// Construction/Destruction
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//////////////////////////////////////////////////////////////////////
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//static std::map<int, CSolution> ss_map;
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//std::map<int, CSolution>& CSolution::s_map = ss_map;
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CSolution::CSolution()
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: CNumKeyword()
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, units("mMol/kgw")
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, pe(CPe_Data::alloc())
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{
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ph = 7.0;
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tc = 25.0;
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density = 1.0;
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solution_pe = 4.0;
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mu = 1e-7;
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ah2o = 1.0;
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mass_water = 1.0;
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default_pe = -1;
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}
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CSolution::~CSolution()
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{
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}
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#ifdef SKIP
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CSolution& CSolution::read(CParser& parser)
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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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vopts.reserve(11);
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vopts.push_back("temp"); // 0
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vopts.push_back("temperature"); // 1
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vopts.push_back("dens"); // 2
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vopts.push_back("density"); // 3
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vopts.push_back("units"); // 4
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vopts.push_back("redox"); // 5
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vopts.push_back("ph"); // 6
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vopts.push_back("pe"); // 7
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vopts.push_back("unit"); // 8
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vopts.push_back("isotope"); // 9
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vopts.push_back("water"); // 10
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}
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// const int count_opt_list = vopts.size();
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CSolution numkey;
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// Read solution number and description
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numkey.read_number_description(parser);
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// Malloc space for solution data
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//// g_solution_map[numkey.n_user()] = numkey;
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s_map[numkey.n_user()] = numkey;
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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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CParser::TOKEN_TYPE j;
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CSolution& sol = s_map[numkey.n_user()];
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int default_pe = 0;
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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::OPTION_DEFAULT)
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{
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ptr = next_char;
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if (parser.copy_token(token, ptr) == CParser::TT_DIGIT) {
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opt = 9;
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}
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}
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switch (opt)
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{
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case CParser::OPTION_EOF:
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break;
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case CParser::OPTION_KEYWORD:
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break;
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case CParser::OPTION_ERROR:
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opt = CParser::OPTION_EOF;
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parser.error_msg("Unknown input in SOLUTION keyword.", 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: // temp
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case 1: // temperature
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if (!(parser.get_iss() >> sol.tc))
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{
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sol.tc = 25;
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}
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break;
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case 2: // dens
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case 3: // density
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parser.get_iss() >> sol.density;
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break;
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case 4: // units
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case 8: // unit
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if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
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if (parser.check_units(token, false, false, sol.units, true) == CParser::OK) {
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sol.units = token;
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} else {
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parser.incr_input_error();
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}
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break;
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case 5: // redox
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if (parser.copy_token(token, next_char) == CParser::TT_EMPTY) break;
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if (parser.parse_couple(token) == CParser::OK) {
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default_pe = CPe_Data::store(sol.pe, token);
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} else {
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parser.incr_input_error();
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}
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break;
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case 6: // ph
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{
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CConc conc;
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if (conc.read(parser, sol) == CConc::ERROR) {
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parser.incr_input_error();
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break;
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}
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sol.ph = conc.get_input_conc();
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if (conc.get_equation_name().empty()) {
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break;
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}
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conc.set_description("H(1)");
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sol.add(conc);
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}
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break;
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case 7: // pe
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{
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CConc conc;
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if (conc.read(parser, sol) == CConc::ERROR) {
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parser.incr_input_error();
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break;
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}
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sol.solution_pe = conc.get_input_conc();
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if (conc.get_equation_name().empty()) {
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break;
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}
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conc.set_description("E");
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sol.add(conc);
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}
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break;
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case 9: // isotope
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{
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CIsotope isotope;
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if (isotope.read(parser) == CIsotope::OK) {
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sol.add(isotope);
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}
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}
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break;
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case 10: // water
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j = parser.copy_token(token, next_char);
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if (j == CParser::TT_EMPTY) {
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sol.mass_water = 1.0;
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} else if (j != CParser::TT_DIGIT) {
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parser.incr_input_error();
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parser.error_msg("Expected numeric value for mass of water in solution.", CParser::OT_CONTINUE);
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} else {
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std::istringstream(token) >> sol.mass_water;
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}
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break;
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case CParser::OPTION_DEFAULT:
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{
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// Read concentration
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CConc conc;
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if (conc.read(parser, sol) == CConc::ERROR) {
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parser.incr_input_error();
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} else {
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sol.add(conc);
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}
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}
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break;
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}
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if (opt == CParser::OPTION_EOF || opt == CParser::OPTION_KEYWORD) break;
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}
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#ifdef SKIP
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//
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// Sort totals by description
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//
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std::sort(sol.totals.begin(), sol.totals.end());
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#endif
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//
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// fix up default units and default pe
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//
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std::string token1;
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std::vector<CConc>::iterator iter = sol.totals.begin();
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for (; iter != sol.totals.end(); ++iter)
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{
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token = (*iter).get_description();
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Utilities::str_tolower(token);
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if ((*iter).get_units().empty()) {
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(*iter).set_units(sol.units);
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} else {
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bool alk = false;
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if (token.find("alk") == 0) alk = true;
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token1 = (*iter).get_units();
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if (parser.check_units(token1, alk, true, sol.get_units(), true) == CParser::ERROR) {
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parser.incr_input_error();
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} else {
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(*iter).set_units(token1);
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}
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}
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if ((*iter).get_n_pe() < 0) {
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(*iter).set_n_pe(default_pe);
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}
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}
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sol.default_pe = default_pe;
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return sol;
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}
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#endif
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void CSolution::dump_xml(std::ostream& os, unsigned int indent)const
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{
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unsigned int i;
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for(i = 0; i < indent; ++i) os << Utilities::INDENT;
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os << "<solution>\n";
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CNumKeyword::dump_xml(os, indent);
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<temp>" << this->get_tc() << "</temp>" << "\n";
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<pH>" << this->get_ph() << "</pH>" << "\n";
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<pe>" << this->get_solution_pe() << "</pe>" << "\n";
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assert(this->pe.size() > 0);
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assert(this->default_pe >= 0);
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assert(this->pe.size() > (unsigned int) this->default_pe);
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this->pe[this->default_pe].dump_xml(os, indent + 1);
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<units>" << this->get_units() << "</units>" << "\n";
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<density>" << this->get_density() << "</density>" << "\n";
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// foreach conc
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if (!this->totals.empty())
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{
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<totals>\n";
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std::vector<CConc>::const_iterator iter = this->totals.begin();
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for(; iter != this->totals.end(); ++iter)
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{
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(*iter).dump_xml(*this, os, indent + 2);
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}
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "</totals>\n";
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}
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// foreach isotope
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if (!this->isotopes.empty())
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{
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<isotopes>\n";
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std::list<CIsotope>::const_iterator iter = this->isotopes.begin();
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for(; iter != this->isotopes.end(); ++iter)
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{
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(*iter).dump_xml(os, indent + 2);
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}
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "</isotopes>\n";
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}
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for(i = 0; i < indent + 1; ++i) os << Utilities::INDENT;
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os << "<water>" << this->get_mass_water() << "</water>" << "\n";
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for(i = 0; i < indent; ++i) os << Utilities::INDENT;
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os << "</solution>" << "\n";
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}
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