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#include <iostream>
#include "../../IsoSpec++/unity-build.cpp"
#include <cassert>
using namespace IsoSpec;
#ifndef ISOSPEC_TESTS_SKIP_MAIN
size_t test_threshold_simple(const char* formula, int count, 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, int count, bool print_confs)
{
std::cout << "selection" << std::endl;
Iso molecule(formula);
double threshold = exp(molecule.getModeLProb());
double thr_ratio = 1.25;//64.0;
int last_confs = 0;
int confs = 1;
while(confs < count)
{
confs = 1;
threshold = threshold / thr_ratio;
last_confs = confs;
confs = IsoThresholdGenerator(Iso(molecule, false), threshold, true).count_confs();
std::cout << confs << " " << threshold << std::endl;
}
std::cout << confs << " " << count << " ratio: " << ((double)confs)/count << std::endl;
std::cout << "binsearch" << std::endl;
IsoThresholdGenerator ITG(formula, threshold);
double left_thr = threshold * thr_ratio;
while(confs != count)
{
double mid_thr = (left_thr + threshold)/2.0;
ITG.new_threshold(mid_thr);
ITG.reset();
int mid_count = ITG.count_confs();
std::cout << mid_count << " " << " " << count << std::endl;
if(mid_count < count)
left_thr = mid_thr;
else
threshold = mid_thr;
confs = mid_count;
}
std::cout << "accumulation..." << std::endl;
IsoThresholdGenerator i(formula, threshold, true, 10, 10, false);
double total_prob = 0.0;
double* probs = new double[confs];
double* masses = new double[confs];
int idx = 0;
while(i.advanceToNextConfiguration())
{
probs[idx] = i.prob();
masses[idx] = i.mass();
}
std::cout << "selection..." << std::endl;
std::nth_element(probs, probs+count, probs+confs);
// total_prob += i.prob();
// std::cout << "Done! total prob: " << total_prob << std::endl;
return confs;
}
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