for (std::size_t k {1}; k < stride; ++k){
if( SecondaryStructuresStatusMap[j + k].getStatus(i) == HelixPositions::None ){
SecondaryStructuresStatusMap[j + k].setStatus(HelixPositions::Middle, i);
-// SecondaryStructuresStatusMap[j + k].setStatus(secondaryStructureTypes::Turn);
+ SecondaryStructuresStatusMap[j + k].setStatus(secondaryStructureTypes::Turn);
}
}
}
}
- for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){
- if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){
- std::cout << "Testing " << i-1 << " and " << i << std::endl;
- bool isTurn = false;
- for(const turnsTypes &j : {turnsTypes::Turn_3, turnsTypes::Turn_4, turnsTypes::Turn_5}){
- std::size_t stride {static_cast<std::size_t>(j) + 3};
- for(std::size_t k {1}; k < stride and !isTurn; ++k){
- isTurn = (i >= k) && (SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start || SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start_AND_End) ;
- }
- }
- if (isTurn){
- SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
- }
- }
- }
+// for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){
+// if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){
+//// std::cout << "Testing " << i-1 << " and " << i << std::endl;
+// bool isTurn = false;
+// for(const turnsTypes &j : {turnsTypes::Turn_3, turnsTypes::Turn_4, turnsTypes::Turn_5}){
+// std::size_t stride {static_cast<std::size_t>(j) + 3};
+// for(std::size_t k {1}; k < stride and !isTurn; ++k){
+// isTurn = (i >= k) && (SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start || SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start_AND_End) ;
+// }
+// }
+// if (isTurn){
+// SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
+// }
+// }
+// }
}
Break, // =
Bend, // S
Turn, // T
- Helis_PPII, // TODO
+ Helis_PPII, // P
Helix_5, // I
Helix_3, // G
Bulge, // B
const std::vector<ResInfo> *ResInfoMap;
const gmx::EnumerationArray<secondaryStructureTypes, const char> secondaryStructureTypeNames = {
- { '~', '=', 'S', 'T', '?', 'I', 'G', 'E', 'B', 'H'} // TODO
+ { '~', '=', 'S', 'T', 'P', 'I', 'G', 'E', 'B', 'H'}
};
std::string SecondaryStructuresStringLine;