- debug

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index 16a46c65cb8233fa516b026763ed86839b4bb74e..ff07a00c58920dd63073b6cd52bc97572fd363d7 100644 (file)
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -193,12 +193,14 @@ inline void betaListsRVecsEvaluation(const std::vector< gmx::RVec > &frame, cons
 
 // 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,
+                          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 (size_t i = 0; i < inputColor.size(); ++i) {
         std::cout << inputColor[i].first << " " << i << " / "  << inputColor.size() << std::endl;
+        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)) {