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#include <iostream>
#include "isoSpec++.h"
#include "summator.h"
using namespace IsoSpec;
int main()
{
Summator s;
// unsigned int cnt_tot = 0;
// int total_t = 10;
double threshold = 0.01;
// double mmin = 3815900.0;
// double mmax = 3816000.0;
double mmin = -100000000000.0;
double mmax = 100000000000.0;
const char formula[] = "C169719H270464N45688O52237S911";
// const char formula[] = "H2O1";
// const char formula[] = "C63H98N18O13S1"; // substance P
// const char formula[] = "C520H817N139O147S8"; // Human insulin
IsoThresholdGenerator* iso = new IsoThresholdGenerator(formula, threshold, false);
size_t cnt = 0;
std::cout << "Pre-calculation estimate of confs no:" << iso->count_confs() << std::endl;
while(iso->advanceToNextConfiguration())
{
if(iso->mass() >= mmin and mmax >= iso->mass())
cnt++;
s.add(iso->prob());
}
delete iso;
std::cout << "The isotopologue set above selected threshold has: " << cnt << " element(s)" << std::endl;
std::cout << "prob: " << s.get() << std::endl;
}
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