From: Anatoly <Titov_AI@pnpi.nrcki.ru>
Date: Wed, 21 Oct 2020 12:09:19 +0000 (+0300)
Subject: - fixed infinite pairSearch restart
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=d36b90084e3fc520cae1a500cc1d130d9812624b;p=alexxy%2Fgromacs-colorvec.git

- fixed infinite pairSearch restart
---

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index 39b81ad..a4cc070 100644
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -193,12 +193,13 @@ 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));
-    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) {