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#include <iostream>
#include <cassert>
#include "isoSpec++.h"
using namespace IsoSpec;
#ifndef ISOSPEC_TESTS_SKIP_MAIN
size_t test_ordered(const char* formula, double total_prob, bool print_confs = false);
int main(int argc, char** argv)
{
if(argc < 3)
{
std::cout << "Proper usage (for example): " << argv[0] << " C10000H1000O1000N1000 0.9999" << std::endl;
std::cout << "...will print the minimal number of configurations necessary to cover 0.9999 probability of the above molecule" << std::endl;
std::cout << argv[0] << " C10000H1000O1000N1000 0.9999 false" << std::endl;
std::cout << "will just count them" << std::endl;
return -1;
}
bool print_confs = true;
if(argc > 3)
print_confs = (strcmp(argv[3], "true") == 0);
#ifndef ISOSPEC_TESTS_MEMSAN
size_t no_confs =
#endif
test_ordered(argv[1], atof(argv[2]), print_confs);
#ifndef ISOSPEC_TESTS_MEMSAN
std::cout << "The number of visited configurations is: " << no_confs << std::endl;
#endif
}
#endif /* ISOSPEC_TESTS_SKIP_MAIN */
size_t test_ordered(const char* formula, double total_prob, bool print_confs)
{
IsoOrderedGenerator i(formula);
double target_prob = total_prob;
size_t no_visited = 0;
int* space = new int[i.getAllDim()];
double last_p = 1.0;
while(target_prob > 0.0 && i.advanceToNextConfiguration())
{
double curr_p = i.prob();
assert(last_p >= curr_p);
last_p = curr_p;
target_prob -= curr_p;
no_visited += 1;
if(print_confs)
{
std::cout << "PROB: " << i.prob() << " \tMASS: " << i.mass() << "\tCONF: ";
i.get_conf_signature(space);
for(int ii=0; ii<i.getAllDim(); ii++)
std::cout << space[ii] << " ";
std::cout << std::endl;
}
}
delete[] space;
return no_visited;
}
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