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#include <iostream>
#include "isoSpec++.h"
#include "summator.h"
using namespace IsoSpec;
int main()
{
SSummator s;
// unsigned int cnt_tot = 0;
// int total_t = 10;
double threshold = 0.999;
// double mmin = 3815900.0;
// double mmax = 3816000.0;
double mmin = -100000000000.0;
double mmax = 100000000000.0;
IsoLayeredGenerator* iso = new IsoLayeredGenerator("C1600H2700N1000", threshold, 0.3);
// IsoLayeredGenerator* iso = new IsoLayeredGenerator("H2C2", 0.5, 0.3);
unsigned int cnt = 0;
int cntr[10];
while(iso->advanceToNextConfiguration())
{
if(iso->mass() >= mmin and mmax >= iso->mass())
cnt++;
iso->get_conf_signature(cntr);
// std::cout << cntr[0] << " " << cntr[1] << " " << cntr[2] << " " << " " << cntr[3] << " " << cntr[4] << " " << cntr[5] << " " << iso->lprob() << std::endl;
if(cnt%10000 == 0)
std::cout << cnt << " " << s.get() << std::endl;
s.add(exp(iso->lprob()));
}
delete iso;
std::cout << "The isotopologue set containing at least " << threshold << " probability has " << cnt << " element(s)" << std::endl;
std::cout << "prob: " << s.get() << std::endl;
}
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