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#include <iostream>
#include "isoSpec++.h"
#include "fixedEnvelopes.h"
#include <cassert>
using namespace IsoSpec;
#ifndef ISOSPEC_TESTS_SKIP_MAIN
size_t test_stochastic(const char* formula, size_t molecules, double precision, bool print_confs);
int main(int argc, char** argv)
{
if(argc < 3)
{
std::cout << "Proper usage (for example): ./from_formula_stochastic C10000H1000O1000N1000 10000000" << std::endl;
std::cout << "...will the configurations with ionic current of 10000000 for the above molecule" << std::endl;
std::cout << "Proper usage (for example): ./from_formula_stochastic C10000H1000O1000N1000 10000000 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_visited = test_stochastic(argv[1], atoi(argv[2]), 0.999, print_confs);
std::cout << "The number of visited configurations is:" << no_visited << std::endl;
}
#endif /* ISOSPEC_TESTS_SKIP_MAIN */
size_t test_stochastic(const char* formula, size_t molecules, double precision, bool print_confs)
{
FixedEnvelope fe = FixedEnvelope::FromStochastic(formula, molecules, precision, 5.0, print_confs);
if(!print_confs)
return fe.confs_no();
const double* probs = fe.probs();
double* masses = fe.release_masses();
const int* confs = fe.confs();
for(size_t ii=0; ii<fe.confs_no(); ii++)
{
std::cout << "PROB: " << probs[ii] << " \tMASS: " << masses[ii] << "\tCONF: ";
const int* space = confs + ii*fe.getAllDim();
for(int ii=0; ii<fe.getAllDim(); ii++)
std::cout << space[ii] << " ";
std::cout << std::endl;
}
free(masses);
return 0;
}
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