iphreeqc/SolutionIsotopeList.cxx

#include "Utils.h"   // define first
#include "SolutionIsotopeList.h"
#define EXTERNAL extern
#include "global.h"
#include "phqalloc.h"
#include "phrqproto.h"
#include <cassert>     // assert
#include <algorithm>   // std::sort 

cxxSolutionIsotopeList::cxxSolutionIsotopeList(void)
        //
        // default constructor for cxxSolution 
        //
{
}

cxxSolutionIsotopeList::cxxSolutionIsotopeList(struct solution *solution_ptr)
{
	int i;
        // Isotopes
        for (i = 0; i < solution_ptr->count_isotopes; i++) {
                //cxxSolutionIsotope iso(&solution_ptr->isotopes[i]);
                (*this).push_back(&solution_ptr->isotopes[i]);
        }
}
void cxxSolutionIsotopeList::add(cxxSolutionIsotopeList old, double intensive, double extensive)
{

	for (cxxSolutionIsotopeList::const_iterator itold = old.begin(); itold != old.end(); ++itold) {

		//for (std::list <cxxSolutionIsotope>::const_iterator itold = old.isotopes.begin(); itold != old.isotopes.end(); ++itold) {
		bool found = false;
		for (cxxSolutionIsotopeList::iterator it = this->begin(); it != this->end(); ++it) {
			//for (std::list <cxxSolutionIsotope>::iterator it = this->isotopes.begin(); it != this->isotopes.end(); ++it) {
			if ((it->isotope_number == itold->isotope_number) &&
			    (it->elt_name       == itold->elt_name) &&
			    (it->isotope_name   == itold->isotope_name)) {
				it->total                   += itold->total * extensive;
				it->ratio                   += itold->ratio * intensive;
				it->ratio_uncertainty       += itold->ratio_uncertainty * intensive;
				it->ratio_uncertainty_defined = (it->ratio_uncertainty_defined || itold->ratio_uncertainty_defined);
				found = true;
				break;
			}
		}
		if (!found) {
			cxxSolutionIsotope iso;
			iso.total                   = itold->total * extensive;
			iso.ratio                   = itold->ratio * intensive;
			iso.ratio_uncertainty       = itold->ratio_uncertainty * intensive;
			iso.ratio_uncertainty_defined = itold->ratio_uncertainty_defined;
			this->push_back(iso);
		}
        }
}
struct isotope * cxxSolutionIsotopeList::cxxSolutionIsotopeList2isotope()
{
        struct isotope *iso;
        if (this->size() <= 0) {
                return NULL;
        } else {
                iso = (struct isotope *) PHRQ_malloc((size_t) ((this->size()) * sizeof(struct isotope)));
                if (iso == NULL) malloc_error();
                int i = 0;
                for (cxxSolutionIsotopeList::iterator it = this->begin(); it != this->end(); ++it) {
                        iso[i].isotope_number          = it->isotope_number;
                        iso[i].elt_name                = it->elt_name;
                        iso[i].total                   = it->total;
                        iso[i].ratio                   = it->ratio;
                        iso[i].ratio_uncertainty       = it->ratio_uncertainty;
                        iso[i].master                  = it->master();
                        iso[i].primary                 = it->primary();
                        i++;
                }                       
        }
        return(iso);
}