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diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 790fc06491b2470df12a988fb538fa0c917f2d08..315727a87f500685710d778a39467e2849946442 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -139,7 +139,7 @@ bool secondaryStructures::hasHBondBetween(std::size_t Donor, std::size_t Accepto
         std::cout << std::endl;
         return false;
     }
-    else {
+//    else {
 
 //        std::cout << "Comparing DONOR " << Donor << " And ACCEPTOR " << Acceptor << ": ";
 //        std::cout << "DONOR's acceptor adresses are " << (*ResInfoMap)[Donor].acceptor[0] << ", " << (*ResInfoMap)[Donor].acceptor[1] << " and ACCEPTOR adress is " << (*ResInfoMap)[Acceptor].info << std::endl;
@@ -154,7 +154,7 @@ bool secondaryStructures::hasHBondBetween(std::size_t Donor, std::size_t Accepto
 //
 
 
-    }
+//    }
 
     return ( (*ResInfoMap)[Donor].acceptor[0] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
            ( (*ResInfoMap)[Donor].acceptor[1] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff );
@@ -270,7 +270,7 @@ void secondaryStructures::analyzeBridgesAndLaddersPatterns(){
 
 void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
     for(const turnsTypes &i : { turnsTypes::Turn_4, turnsTypes::Turn_3, turnsTypes::Turn_5 }){
-        std::size_t stride {static_cast<std::size_t>(i) + 3};
+        std::size_t stride {static_cast<std::size_t>(i) + 2};
         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;
@@ -694,7 +694,7 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                    HbondEnergy =
                            kCouplingConstant
                            * ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
-                   HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
+//                   HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
 
 //                   std::cout.precision(5);
 //                   std::cout << "Calculated ENERGY = " << HbondEnergy << std::endl;