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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, bool print_confs);
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;
}
bool print_confs = true;
if(argc > 3)
print_confs = (strcmp(argv[3], "true") == 0);
size_t no_visited = test_threshold_simple(argv[1], atof(argv[2]), print_confs);
std::cout << "The number of visited configurations is:" << no_visited << std::endl;
}
#endif /* ISOSPEC_TESTS_SKIP_MAIN */
size_t test_threshold_simple(const char* formula, double threshold, bool print_confs)
{
IsoThresholdGenerator i(formula, threshold, true, 10, 10, true);
#ifdef TEST_SIZE
size_t confs_no = i.count_confs();
if(print_confs)
std::cout << "No. confs is: " << confs_no << std::endl;
i.reset();
#endif
int* confspace = print_confs ? new int[i.getAllDim()] : nullptr;
size_t no_visited = 0;
[[maybe_unused]] double total_prob = 0.0;
while(i.advanceToNextConfiguration())
{
if(print_confs)
{
i.get_conf_signature(confspace);
std::cout << "lprob: " << i.lprob() << " prob: " << i.prob() << " log(prob): " << log(i.prob()) << " mass: " << i.mass() << " conf: ";
printArray<int>(confspace, i.getAllDim());
}
no_visited += 1;
total_prob += i.prob();
}
delete[] confspace;
return no_visited;
}
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