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;
+ gmx::AnalysisNeighborhoodSearch nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
+ gmx::AnalysisNeighborhoodPair pair;
for (const auto &i : inputColor) {
std::cout << i.first << std::endl;
int count {0};
- while (nbsearch.startPairSearch(inputFrame[i.second].as_vec()).findNextPair(&pair)) {
+ gmx::AnalysisNeighborhoodPairSearch pairSearch = nbsearch.startPairSearch(inputFrame[i.second].as_vec());
+ while (pairSearch.findNextPair(&pair)) {
std::cout << ++count << std::endl;
for (const auto &j : inputIndex) {
if (pair.refIndex() == j) {