From: Max <Infinity2573@gmail.com>
Date: Mon, 26 Sep 2022 12:05:03 +0000 (+0300)
Subject: gdfgfdgfgd
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=3368742ac683701cd1ba814491196b917d0e3a4d;p=alexxy%2Fgromacs-dssp.git

gdfgfdgfgd
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 7c1d7c2..1f09bfc 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -284,7 +284,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
         std::cout << "Testing Helix_" << stride << std::endl;
         for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){
             std::cout << "Testing " << j << " and " << j + stride << std::endl;
-            if ( hasHBondBetween(j, j + stride) && NoChainBreaksBetween(j, j + stride) ){
+            if ( hasHBondBetween(j + stride, j) && NoChainBreaksBetween(j, j + stride) ){
                 std::cout << j << " and " << j + stride << " has hbond!" << std::endl;
                 SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i);
 
@@ -713,9 +713,9 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
 
        HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
 
-       if ( HbondEnergy < minEnergy ){
-            HbondEnergy = minEnergy;
-       }
+//       if ( HbondEnergy < minEnergy ){ // I don't think that this is correct
+//            HbondEnergy = minEnergy;
+//       }
 
 //       std::cout << "Calculated energy = " << HbondEnergy << std::endl;
     }