-// определение близко ли к белку находится краска
-//bool isNearPeptide(const t_trxframe &fr, const t_pbc *pbc, const std::vector< gmx::RVec > &inputFrame,
-// /*gmx::AnalysisNeighborhood &nbhood, */const std::vector< size_t > &inputIndex,
-// const std::vector< std::pair< std::string, size_t > > &inputColor) {
-// /*gmx::AnalysisNeighborhoodSearch nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
-// gmx::AnalysisNeighborhoodPair pair;*/
-
-// for (size_t i = 0; i < inputColor.size(); ++i) {
-// std::cout << inputColor[i].first << " " << i << " / " << inputColor.size() << std::endl;
-// gmx::AnalysisNeighborhood nbhood;
-// nbhood.setCutoff(0.8);
-// gmx::AnalysisNeighborhoodSearch nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
-// gmx::AnalysisNeighborhoodPair pair;
-// gmx::AnalysisNeighborhoodPairSearch pairSearch = nbsearch.startPairSearch(inputFrame[inputColor[i].second].as_vec());
-// int count1 {0};
-// while (pairSearch.findNextPair(&pair)) {
-// std::cout << ++count1 << " ";
-// for (size_t j = 0; j < inputIndex.size(); ++j) {
-// if (pair.refIndex() == inputIndex[j]) {
-// return true;
-// }
-// }
-// }
-// std::cout << inputColor[i].first << " atom done" << std::endl;
-// }
-// return false;
-//}
-