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#include <iostream>
#include "isoSpec++.h"
using namespace IsoSpec;
size_t test_layered_tabulator(const char* formula, double total_prob, bool print_confs = false, double* returned_min = nullptr);
#ifndef ISOSPEC_TESTS_SKIP_MAIN
int main(int argc, char** argv)
{
if(argc < 3)
{
std::cout << "Proper usage (for example): ./from_formula_layered C10000H1000O1000N1000 0.9999" << std::endl;
std::cout << "...will print the configurations necessary to cover 0.9999 probability of the above molecule" << std::endl;
std::cout << "./from_formula_layered 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);
double min_p;
size_t no_confs = test_layered_tabulator(argv[1], atof(argv[2]), print_confs, &min_p);
std::cout << "The number of visited configurations is:" << no_confs << std::endl;
std::cout << "Minimum logprob visited is (hex): " << std::hexfloat << min_p << " (dec): " << std::defaultfloat << min_p << " prob: " << exp(min_p) << std::endl;
}
#endif /* #ifndef ISOSPEC_TESTS_SKIP_MAIN */
size_t test_layered_tabulator(const char* formula, double total_prob, bool print_confs, double* returned_min)
{
IsoLayeredGenerator i(formula, 1000, 1000);
double minlp = 1.0;
int cnt = 0;
int* confspace = nullptr;
double acc_prob = 0.0;
if(print_confs)
confspace = new int[i.getAllDim()];
while(acc_prob < total_prob && i.advanceToNextConfiguration())
{
acc_prob += i.prob();
minlp = std::min(minlp, i.lprob());
cnt += 1;
if(print_confs)
{
i.get_conf_signature(confspace);
std::cout << "PROB: " << i.prob() << " \tMASS: " << i.mass() << "\tCONF: ";
for(int ii=0; ii<i.getAllDim(); ii++)
std::cout << confspace[ii] << " ";
std::cout << std::endl;
}
}
if (returned_min != nullptr)
*returned_min = minlp;
if(print_confs)
delete[] confspace;
return cnt;
}
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