- fixed a bug with output dublication

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

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index dc9b765b62a4dbcbccc1c92d74a648128711937e..bf311a0cce8e93b566288e8b8bb4b2cb782ebf4f 100644 (file)
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -348,7 +348,7 @@ void colorsStackingSearch(const t_pbc *inputPBC, const std::vector< gmx::RVec >
         output[i].resize(0);
     }
     for (size_t i {0}; i < outputTemp.size(); ++i) {
-        for (size_t j {0}; j < outputTemp[i].size(); ++j) {
+        for (size_t j {i + 1}; j < outputTemp[i].size(); ++j) {
             if (static_cast< float >(outputTemp[i][j]) >= static_cast< float >(colorsIndex.size()) * epsi) {
                 output[i].push_back(j);
                 output[j].push_back(i);