file = std::fopen(file_name, "w+");
for (int i = 0; i < corr_pairs.size(); i++) {
std::fprintf(file, "%3d %3d", indx[corr_pairs[i].first] + 1, indx[corr_pairs[i].second] + 1);
- for (int j = 0; j < correlations.size(); j++) {
+ for (int j = 1; j < correlations.size(); j++) {
std::fprintf(file, "%3.2f ", correlations[j][corr_pairs[i].first][corr_pairs[i].second]);
}
std::fprintf(file, "\n");
const TopologyInformation &top)
{
domains_ePBC = top.ePBC();
+ std::cout << "Init Analysis\n\n";
}
void
Domains::initAfterFirstFrame(const TrajectoryAnalysisSettings &settings,
const t_trxframe &fr)
{
+ std::cout << "Init After First Frame\n\n";
ConstArrayRef< int > atomind = sel_[0].atomIndices();
index.resize(0);
for (ConstArrayRef<int>::iterator ai = atomind.begin(); (ai < atomind.end()); ai++) {
frankenstein_trajectory.back() = trajectory.back();
frames++;
+ std::cout << "Init Analysis Finish\n\n";
}
void
Domains::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc,
TrajectoryAnalysisModuleData *pdata)
{
+ std::cout << "Analyze Frame\n\n";
trajectory.resize(trajectory.size() + 1);
trajectory.back().resize(index.size());
}
frames++;
+ std::cout << "Finishe Analyze Frame\n\n";
}
void
Domains::finishAnalysis(int nframes)
{
+ std::cout << "Finish Analysis\n\n";
make_pdb_trajectory(frankenstein_trajectory, "/home/toluk/Develop/samples/reca_rd/10k_frames.pdb");
std::vector< std::vector< std::vector< double > > > crltns;