WHY WHY WHY WHY WHY WHY

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 24b5f6e7039e6cc59ba2e367cf4b341504db484f..514648dd664ab7f8a0c74c5ec2a5375982ba38a7 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -345,35 +345,35 @@ 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*/
 
@@ -720,7 +720,6 @@ float DsspTool::CalculateAtomicDistances(const int &A, const int &B, const t_trx
 {
    gmx::RVec r{ 0, 0, 0 };
    pbc_dx(pbc, fr.x[A], fr.x[B], r.as_vec());
-   return r.norm();
    return r.norm() * gmx::c_nm2A;
 }
 
@@ -729,7 +728,6 @@ float DsspTool::CalculateAtomicDistances(const rvec &A, const int &B, const t_tr
 {
    gmx::RVec r{ 0, 0, 0 };
    pbc_dx(pbc, A, fr.x[B], r.as_vec());
-   return r.norm();
    return r.norm() * gmx::c_nm2A;
 }