sadasd

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 67df0f36a51c356435d20b4df6c475ed82f3fac0..365fae0076085b90cd4299eb16d08740030a71ce 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -42,6 +42,10 @@
 * \ingroup module_trajectoryanalysis
 */
 
+/*
+    There's something wrong with energy of the last residue
+*/
+
 
 #include "dssptools.h"
 
@@ -112,12 +116,12 @@ secondaryStructureTypes secondaryStructures::secondaryStructuresData::getStatus(
 }
 
 bool secondaryStructures::hasHBondBetween(std::size_t Donor, std::size_t Acceptor) const{
-    if( ( (*ResInfoMap)[Donor].acceptor[0] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
-            ( (*ResInfoMap)[Donor].acceptor[1] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff ) ){
+    if( ( (*ResInfoMap)[Donor].acceptor[0]->nr == (*ResInfoMap)[Acceptor].info->nr && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
+            ( (*ResInfoMap)[Donor].acceptor[1]->nr == (*ResInfoMap)[Acceptor].info->nr && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff ) ){
         std::cout << "HBond Exist" << std::endl;
     }
-    return ( ( (*ResInfoMap)[Donor].acceptor[0] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
-             ( (*ResInfoMap)[Donor].acceptor[1] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff ) );
+    return ( ( (*ResInfoMap)[Donor].acceptor[0]->nr == (*ResInfoMap)[Acceptor].info->nr && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
+             ( (*ResInfoMap)[Donor].acceptor[1]->nr == (*ResInfoMap)[Acceptor].info->nr && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff ) );
 }
 
 bool secondaryStructures::NoChainBreaksBetween(std::size_t Resi1, std::size_t Resi2) const{
@@ -317,36 +321,34 @@ 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]" ;
-        }
-    }
-
-    std::cout << "ResInfoMap.size() = " << (*ResInfoMap).size() << 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]" ;
+//        }
+//    }
 
     /*Write Data*/
 
@@ -807,7 +809,6 @@ void DsspTool::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc)
     }
     }
 
-    std::cout << "IndexMap.size() = " << IndexMap.size() << std::endl;
 
 //    for(std::size_t i {0}; i < IndexMap.size(); ++i){
 //        std::cout << IndexMap[i].info->nr << " " << *(IndexMap[i].info->name) << std::endl;