gmx::AnalysisNeighborhoodPair pair;
for (const auto &i : inputColor) {
gmx::AnalysisNeighborhoodPairSearch pairSearch = nbsearch.startPairSearch(inputFrame[i.second].as_vec());
- std::cout << i.first << std::endl;
+ std::cout << i.first << " / " << inputColor.size() << std::endl;
int count1 {0};
while (pairSearch.findNextPair(&pair)) {
std::cout << ++count1 << std::endl;
}
std::cout << std::endl;
}
- std::cout << std::endl << i.first << std::endl << std::endl;
+ std::cout << "atom done" << std::endl << std::endl;
}
return false;
}