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;
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)
|| (distanceHO < minimalAtomDistance) || (distanceNC < minimalAtomDistance))
{
HbondEnergy = minEnergy;
-
-// std::cout << "HBOND exists cause of distance" << std::endl;
}
else
{