From: Max <Infinity2573@gmail.com>
Date: Mon, 26 Sep 2022 14:31:01 +0000 (+0300)
Subject: AYAYA
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=e2e5368bc5ab8812b0231cf7eab7e890cf321eb3;p=alexxy%2Fgromacs-dssp.git

AYAYA
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index ac47f27..335901f 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)){
-            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);
+//            }
+//        }
+//    }
 
 }
 
diff --git a/src/dssptools.h b/src/dssptools.h
index 49c054c..b822eb1 100644
--- a/src/dssptools.h
+++ b/src/dssptools.h
@@ -122,7 +122,7 @@ enum class secondaryStructureTypes : std::size_t { // TODO
     Break, // =
     Bend, // S
     Turn, // T
-    Helis_PPII, // TODO
+    Helis_PPII, // P
     Helix_5, // I
     Helix_3, // G
     Bulge, // B
@@ -184,7 +184,7 @@ private:
     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;