Тестирую поиск водородных связей

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index acad008d4faf8b4f4452f36386f719f3fb8bed93..7604e9f107ba1decb7d41fb783cd55febde5f93e 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -352,34 +352,34 @@ std::string secondaryStructures::patternSearch(){
 //        std::cout << (*ResInfoMap)[i].info->nr << " " << *((*ResInfoMap)[i].info->name) << std::endl;
 //    }
 
-//    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 it";
-//        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]" ;
-//        }
-//    }
+    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 it";
+        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*/