- debug

[alexxy/gromacs-colorvec.git] / src / colorvec.cpp

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index 8e7848f7a1fa291b23578d62e6dce55fba8115e0..88439a40aad2a061a1bfba9fbc8675162454a147 100644 (file)
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -195,8 +195,8 @@ inline void betaListsRVecsEvaluation(const std::vector< gmx::RVec > &frame, cons
 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));
     for (const auto &i : inputColor) {
+        gmx::AnalysisNeighborhoodSearch     nbsearch = nbhood.initSearch(pbc, gmx::AnalysisNeighborhoodPositions(fr.x, fr.natoms));
         gmx::AnalysisNeighborhoodPairSearch pairSearch = nbsearch.startPairSearch(inputFrame[i.second].as_vec());
         gmx::AnalysisNeighborhoodPair       pair;
         std::cout << std::endl << i.first << std::endl;