From: Max <Infinity2573@gmail.com>
Date: Mon, 26 Sep 2022 14:02:33 +0000 (+0300)
Subject: ?????????????????????
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=60f8ed60c066ecb2e7f0549746d8b841a9fcd864;p=alexxy%2Fgromacs-dssp.git

?????????????????????
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 73db403..728346b 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -296,7 +296,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
                 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);
                     }
 
                 }
@@ -344,21 +344,21 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
         }
     }
 
-//    for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){
-//        if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){
-//            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>(i) + 3};
-//                for(std::size_t k {1}; k < stride; ++k){
-//                    isTurn = (i >= k) && (SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start || SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start_AND_End) ;
-//                }
-//            }
+    for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){
+        if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){
+            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; ++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);
-//            }
-//        }
-//    }
+            if (isTurn){
+                SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn);
+            }
+        }
+    }
 
 }