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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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157e5cc729
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3873 1feff8c3-07ed-0310-ac33-dd36852eb9cd
118 lines
3.0 KiB
C++
118 lines
3.0 KiB
C++
#include "Utils.h" // define first
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#include <cassert> // assert
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#include <algorithm> // std::sort
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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 "SolutionIsotopeList.h"
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#include "phqalloc.h"
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#include "phrqproto.h"
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cxxSolutionIsotopeList::cxxSolutionIsotopeList(void)
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//
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// default constructor for cxxSolution
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//
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{
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}
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cxxSolutionIsotopeList::~cxxSolutionIsotopeList(void)
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//
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// default destructor for cxxSolution
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//
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{
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}
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cxxSolutionIsotopeList::cxxSolutionIsotopeList(struct solution *solution_ptr)
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{
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int i;
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// Isotopes
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for (i = 0; i < solution_ptr->count_isotopes; i++)
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{
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//cxxSolutionIsotope iso(&solution_ptr->isotopes[i]);
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(*this).push_back(&solution_ptr->isotopes[i]);
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}
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}
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void
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cxxSolutionIsotopeList::add(cxxSolutionIsotopeList old, double intensive,
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double extensive)
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{
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for (cxxSolutionIsotopeList::const_iterator itold = old.begin();
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itold != old.end(); ++itold)
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{
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//for (std::list <cxxSolutionIsotope>::const_iterator itold = old.isotopes.begin(); itold != old.isotopes.end(); ++itold) {
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bool found = false;
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for (cxxSolutionIsotopeList::iterator it = this->begin();
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it != this->end(); ++it)
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{
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//for (std::list <cxxSolutionIsotope>::iterator it = this->isotopes.begin(); it != this->isotopes.end(); ++it) {
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if ((it->isotope_number == itold->isotope_number) &&
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(it->elt_name == itold->elt_name) &&
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(it->isotope_name == itold->isotope_name))
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{
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it->total += itold->total * extensive;
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it->ratio += itold->ratio * intensive;
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it->ratio_uncertainty += itold->ratio_uncertainty * intensive;
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it->ratio_uncertainty_defined = (it->ratio_uncertainty_defined
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|| itold->
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ratio_uncertainty_defined);
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found = true;
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break;
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}
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}
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if (!found)
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{
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cxxSolutionIsotope iso;
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iso.total = itold->total * extensive;
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iso.ratio = itold->ratio * intensive;
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iso.ratio_uncertainty = itold->ratio_uncertainty * intensive;
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iso.ratio_uncertainty_defined = itold->ratio_uncertainty_defined;
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this->push_back(iso);
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}
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}
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}
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void
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cxxSolutionIsotopeList::multiply(double extensive)
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{
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for (cxxSolutionIsotopeList::iterator it = this->begin();
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it != this->end(); ++it)
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{
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it->total *= extensive;
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}
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}
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struct isotope *
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cxxSolutionIsotopeList::cxxSolutionIsotopeList2isotope(PHREEQC_PTR_ARG)
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{
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struct isotope *iso;
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if (this->size() <= 0)
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{
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return NULL;
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}
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else
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{
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iso =
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(struct isotope *)
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PHRQ_malloc((size_t) ((this->size()) * sizeof(struct isotope)));
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if (iso == NULL)
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P_INSTANCE_POINTER malloc_error();
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int i = 0;
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for (cxxSolutionIsotopeList::iterator it = this->begin();
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it != this->end(); ++it)
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{
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iso[i].isotope_number = it->isotope_number;
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iso[i].elt_name = P_INSTANCE_POINTER string_hsave(it->elt_name.c_str());
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iso[i].total = it->total;
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iso[i].ratio = it->ratio;
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iso[i].ratio_uncertainty = it->ratio_uncertainty;
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iso[i].master = it->master(P_INSTANCE);
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iso[i].primary = it->primary(P_INSTANCE);
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i++;
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}
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}
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return (iso);
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}
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