Пошла тяжёлая артиллерия

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index e019de7ef81d32f99e5c5f06a1ba39e3b0c29200..bf01cb248922b17953bc63df464e4f3be07a1662 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -382,10 +382,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
         for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){
             if (hasHBondBetween(j + stride, j)){
                             std::cout << "Bond between " << j << " and " << j + stride << " exists" << std::endl;
-                        }
-            if (!NoChainBreaksBetween(j, j + stride)){
-                            std::cout << "ChainBreak between " << j << " and " << j + stride << std::endl;
-                        }
+            }
             if ( hasHBondBetween(j + stride, j) && NoChainBreaksBetween(j, j + stride) ){
 //                std::cout << "Resi " << j << " is Helix_" << stride << " start" << std::endl;
                 SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i);
@@ -471,35 +468,35 @@ std::string secondaryStructures::patternSearch(){
 //        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) << std::endl;
 //    }
 
-//    std::cout.precision(5);
-//    for(std::size_t i{0}; i < ResInfoMap->size(); ++i, std::cout << std::endl << std::endl){
-//        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) ;
-//        if ( (*ResInfoMap)[i].donor[0] != nullptr ){
-//            std::cout << " has donor[0] = " << (*ResInfoMap)[i].donor[0]->nr << " " << *((*ResInfoMap)[i].donor[0]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[0] << " and" ;
-//        }
-//        else {
-//            std::cout << " has no donor[0] and" ;
-//        }
-//        if ( (*ResInfoMap)[i].acceptor[0] != nullptr ){
-//            std::cout << " has acceptor[0] = " << (*ResInfoMap)[i].acceptor[0]->nr << " " << *((*ResInfoMap)[i].acceptor[0]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[0] ;
-//        }
-//        else {
-//            std::cout << " has no acceptor[0]" ;
-//        }
-//        std::cout << std::endl << "Also, " << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name);
-//        if ( (*ResInfoMap)[i].donor[1] != nullptr ){
-//            std::cout << " has donor[1] = " << (*ResInfoMap)[i].donor[1]->nr << " " << *((*ResInfoMap)[i].donor[1]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[1] << " and" ;
-//        }
-//        else {
-//            std::cout << " has no donor[1] and" ;
-//        }
-//        if ( (*ResInfoMap)[i].acceptor[1] != nullptr ){
-//            std::cout << " has acceptor[1] = " << (*ResInfoMap)[i].acceptor[1]->nr << " " << *((*ResInfoMap)[i].acceptor[1]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[1] ;
-//        }
-//        else {
-//            std::cout << " has no acceptor[1]" ;
-//        }
-//    }
+    std::cout.precision(5);
+    for(std::size_t i{0}; i < ResInfoMap->size(); ++i, std::cout << std::endl << std::endl){
+        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) ;
+        if ( (*ResInfoMap)[i].donor[0] != nullptr ){
+            std::cout << " has donor[0] = " << (*ResInfoMap)[i].donor[0]->nr << " " << *((*ResInfoMap)[i].donor[0]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[0] << " and" ;
+        }
+        else {
+            std::cout << " has no donor[0] and" ;
+        }
+        if ( (*ResInfoMap)[i].acceptor[0] != nullptr ){
+            std::cout << " has acceptor[0] = " << (*ResInfoMap)[i].acceptor[0]->nr << " " << *((*ResInfoMap)[i].acceptor[0]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[0] ;
+        }
+        else {
+            std::cout << " has no acceptor[0]" ;
+        }
+        std::cout << std::endl << "Also, " << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name);
+        if ( (*ResInfoMap)[i].donor[1] != nullptr ){
+            std::cout << " has donor[1] = " << (*ResInfoMap)[i].donor[1]->nr << " " << *((*ResInfoMap)[i].donor[1]->name) << " with E = " << (*ResInfoMap)[i].donorEnergy[1] << " and" ;
+        }
+        else {
+            std::cout << " has no donor[1] and" ;
+        }
+        if ( (*ResInfoMap)[i].acceptor[1] != nullptr ){
+            std::cout << " has acceptor[1] = " << (*ResInfoMap)[i].acceptor[1]->nr << " " << *((*ResInfoMap)[i].acceptor[1]->name) << " with E = " << (*ResInfoMap)[i].acceptorEnergy[1] ;
+        }
+        else {
+            std::cout << " has no acceptor[1]" ;
+        }
+    }
 
     /*Write Data*/