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#include <iostream>
#include "isoSpec++.h"
#include "fixedEnvelopes.h"
using namespace IsoSpec;
size_t test_layered_tabulator(const char* formula, double total_prob, bool print_confs = false);
#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);
size_t no_confs = test_layered_tabulator(argv[1], atof(argv[2]), print_confs);
std::cout << "The number of visited configurations is:" << no_confs << std::endl;
}
#endif /* #ifndef ISOSPEC_TESTS_SKIP_MAIN */
size_t test_layered_tabulator(const char* formula, double total_prob, bool print_confs)
{
// IsoLayeredGenerator i(formula, 1000, 1000);
FixedEnvelope t = FixedEnvelope::FromTotalProb(formula, total_prob, true, print_confs);
const double* probs = t.probs();
double* masses = t.release_masses();
const int* confs = t.confs();
if(print_confs)
for(size_t ii = 0; ii<t.confs_no(); ii++)
{
std::cout << "PROB: " << probs[ii] << " \tMASS: " << masses[ii] << "\tCONF: ";
const int* space = confs + ii*t.getAllDim();
for(int ii=0; ii<t.getAllDim(); ii++)
std::cout << space[ii] << " ";
std::cout << std::endl;
}
free(masses);
return t.confs_no();
}
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