#include <gromacs/utility/gmxomp.h>
#include <gromacs/trajectoryanalysis.h>
-//#include "new_fit.h"
#include "newfit.h"
using namespace gmx;
std::chrono::time_point<std::chrono::system_clock> start1, end1;
start1 = std::chrono::system_clock::now();
while (noise_mid > epsi) {
- std::cout << "start iteration\n";
+ std::cout << "\n\n start iteration\n\n";
noise.resize(index.size(), 0);
fitting_temp = trajectory;
noise_mid = 0;
}
std::cout << "noise_mid: " << noise_mid << " | number of atoms: " << fitting_pairs.size() << "\n";
- std::cout << "finish iteration\n";
+ std::cout << "\n\n finish iteration\n\n";
iter_count++;
}
end1 = std::chrono::system_clock::now();