- debug

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index fdee1f8a65c8712dd63cb058dcfbd62bcf11c010..71d1dabab251c3899ec2a0031462e39350543cf6 100644 (file)
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -223,11 +223,9 @@ inline void betaListsRVecsEvaluation(const std::vector< gmx::RVec > &frame, cons
 bool isNearPeptide(const std::vector< gmx::RVec > &inputFrame, const std::vector< size_t > &inputIndex,
                           const std::vector< std::pair< std::string, size_t > > &inputColor, const double cutOff) {
     for (size_t i {0}; i < inputColor.size(); ++i) {
-        while (pairSearch.findNextPair(&pair)) {
-            for (size_t j {0}; j < inputIndex.size(); ++j) {
-                if ((inputFrame[inputIndex[j]] - inputFrame[inputColor[i].second]).norm() <= cutOff) {
-                    return true;
-                }
+        for (size_t j {0}; j < inputIndex.size(); ++j) {
+            if ((inputFrame[inputIndex[j]] - inputFrame[inputColor[i].second]).norm() <= cutOff) {
+                return true;
             }
         }
     }
@@ -467,7 +465,7 @@ colorVec::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, gmx::Trajecto
     colorsToPeptide.resize(colorsNames.size(), false);
     std::cout << "\t\tWhich colors are \"near\" the pepride mass." << std::endl;
     for (size_t i = 0; i < colorsNames.size(); ++i) {
-        colorsToPeptide[i] = isNearPeptide(fr, pbc, trajectoryFrame, /*nb_, */index, colorsNames[i]);
+        colorsToPeptide[i] = isNearPeptide(trajectoryFrame, index, colorsNames[i], effRad);
     }
     // расчёт угла и среднего угла с ближайшими бета листами
     std::vector< std::vector< bool > > colorsToBeta;