- working V without debug "*9000"

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

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index 3a6b835ebd605e1873c05ca3cbff45673b85d8a7..94fad4042960fffe1b6214c67c7457e9ada6fc02 100644 (file)
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -475,7 +475,7 @@ colorVec::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, gmx::Trajecto
     colorsToPeptide.resize(0);
     colorsToPeptide.resize(colorsNames.size(), false);
     for (size_t i = 0; i < colorsNames.size(); ++i) {
-        colorsToPeptide[i] = isNearPeptide(trajectoryFrame, index, colorsNames[i], effRad * 9000);
+        colorsToPeptide[i] = isNearPeptide(trajectoryFrame, index, colorsNames[i], effRad);
     }
     // расчёт угла и среднего угла с ближайшими бета листами
     std::vector< std::vector< bool > > colorsToBeta;
@@ -487,7 +487,7 @@ colorVec::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc, gmx::Trajecto
     betaListsRVecsEvaluation(trajectoryFrame, betaLists[frnr], betaListsRVecs, indexCA);
     for (size_t i = 0; i < colorsToPeptide.size(); ++i) {
         if (colorsToPeptide[i]) {
-            searchNearBetaLists(trajectoryFrame, betaLists[frnr], colorsNames[i], colorsToBeta[i], aminoacidsIndex, effRad * 9000);
+            searchNearBetaLists(trajectoryFrame, betaLists[frnr], colorsNames[i], colorsToBeta[i], aminoacidsIndex, effRad);
         }
     }
     for (size_t i = 0; i < colorsToBeta.size(); ++i) {