(((((((((((((((((((((((((((((((
authorMax <Infinity2573@gmail.com>
Sun, 25 Sep 2022 12:51:17 +0000 (15:51 +0300)
committerMax <Infinity2573@gmail.com>
Sun, 25 Sep 2022 12:51:17 +0000 (15:51 +0300)
src/dssptools.cpp

index 315727a87f500685710d778a39467e2849946442..f12a285a3eb1fbe10a1071705c6a17438fda3608 100644 (file)
@@ -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) + 2};
+        std::size_t stride {static_cast<std::size_t>(i) + 3};
         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;
@@ -678,6 +678,9 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                        Donor.getIndex(backboneAtomTypes::AtomH), Acceptor.getIndex(backboneAtomTypes::AtomC), fr, pbc);
            }
 
+           std::cout << "CA-CA distance: " << CalculateAtomicDistances(
+                            Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
+
            if (CalculateAtomicDistances(
                        Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc)
                < minimalCAdistance)
@@ -686,8 +689,6 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                    || (distanceHO < minimalAtomDistance) || (distanceNC < minimalAtomDistance))
                {
                    HbondEnergy = minEnergy;
-
-//                   std::cout << "HBOND exists cause of distance" << std::endl;
                }
                else
                {