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#include <iostream>
#include "isoSpec++.h"
#include <cassert>
using namespace IsoSpec;
#ifndef ISOSPEC_TESTS_SKIP_MAIN
size_t test_threshold_simple(const char* formula, double threshold);
int main(int argc, char** argv)
{
if(argc < 3)
{
std::cout << "Proper usage (for example): ./from_formula_threshold C10000H1000O1000N1000 0.01" << std::endl;
std::cout << "...will the configurations with probability above 0.01 for the above molecule" << std::endl;
return -1;
}
size_t v = 0;
for (int ii=0; ii<10000; ii++)
v += test_threshold_simple(argv[1], atof(argv[2]));
std::cout << "The number of visited configurations is:" << v << std::endl;
}
#endif /* ISOSPEC_TESTS_SKIP_MAIN */
size_t test_threshold_simple(const char* formula, double threshold)
{
IsoThresholdGenerator i(formula, threshold, true, 100, 100, true);
int no_visited = 0;
[[maybe_unused]] double total_prob = 0.0;
while(i.advanceToNextConfiguration())
{
no_visited += 1;
total_prob += i.prob();
}
return no_visited;
}
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