Fixeeeeeeeeeeeeeeessssssss

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 939d29c9fce375675173b004a292ab94bb7898c9..4120a5f642e3c43de726a041a6a0874fa8537539 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -126,17 +126,17 @@ bool secondaryStructures::hasHBondBetween(std::size_t Donor, std::size_t Accepto
     if( (*ResInfoMap)[Donor].acceptor[0] == nullptr ||
         (*ResInfoMap)[Donor].acceptor[1] == nullptr ||
         (*ResInfoMap)[Acceptor].info == nullptr ){
-//        std::cout << "Bad hbond check. Reason(s): " ;
-//        if ( (*ResInfoMap)[Donor].acceptor[0] == nullptr ){
-//            std::cout << "Donor has no acceptor[0]; ";
-//        }
-//        if ( (*ResInfoMap)[Donor].acceptor[1] == nullptr ){
-//            std::cout << "Donor has no acceptor[1]; ";
-//        }
-//        if ( (*ResInfoMap)[Acceptor].info == nullptr ){
-//            std::cout << "No info about acceptor; ";
-//        }
-//        std::cout << std::endl;
+        std::cout << "Bad hbond check. Reason(s): " ;
+        if ( (*ResInfoMap)[Donor].acceptor[0] == nullptr ){
+            std::cout << "Donor has no acceptor[0]; ";
+        }
+        if ( (*ResInfoMap)[Donor].acceptor[1] == nullptr ){
+            std::cout << "Donor has no acceptor[1]; ";
+        }
+        if ( (*ResInfoMap)[Acceptor].info == nullptr ){
+            std::cout << "No info about acceptor; ";
+        }
+        std::cout << std::endl;
         return false;
     }
 //    else {
@@ -273,7 +273,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){
         std::size_t stride {static_cast<std::size_t>(i) + 3};
         std::cout << "Testing Helix_" << stride << std::endl;
         for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){
-//            std::cout << "Testing " << j << " and " << j + stride << std::endl;
+            std::cout << "Testing " << j << " and " << j + stride << std::endl;
             if ( hasHBondBetween(j, j + stride) && NoChainBreaksBetween(j, j + stride) ){
                 std::cout << j << " and " << j + stride << " has hbond!" << std::endl;
                 SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i);
@@ -652,7 +652,7 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
     float HbondEnergy{ 0 };
     float distanceNO{ 0 }, distanceHC{ 0 }, distanceHO{ 0 }, distanceNC{ 0 };
 
-    std::cout << "For Donor №" << Donor.info->nr - 1 << " and Accpetor №" << Acceptor.info->nr - 1 << std::endl;
+//    std::cout << "For Donor №" << Donor.info->nr - 1 << " and Accpetor №" << Acceptor.info->nr - 1 << std::endl;
 
     if( !(Donor.is_proline) && (Acceptor.getIndex(backboneAtomTypes::AtomC) && Acceptor.getIndex(backboneAtomTypes::AtomO)
                                 && Donor.getIndex(backboneAtomTypes::AtomN) && ( Donor.getIndex(backboneAtomTypes::AtomH) || initParams.addHydrogens ) ) ){ // TODO
@@ -694,12 +694,12 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                    * ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
        }
 
-       std::cout << "CA-CA distance: " << CalculateAtomicDistances(
-                        Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
-       std::cout << "N-O distance: " << distanceNO << std::endl;
-       std::cout << "N-C distance: " << distanceNC << std::endl;
-       std::cout << "H-O distance: " << distanceHO << std::endl;
-       std::cout << "H-C distance: " << distanceHC << std::endl;
+//       std::cout << "CA-CA distance: " << CalculateAtomicDistances(
+//                        Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
+//       std::cout << "N-O distance: " << distanceNO << std::endl;
+//       std::cout << "N-C distance: " << distanceNC << std::endl;
+//       std::cout << "H-O distance: " << distanceHO << std::endl;
+//       std::cout << "H-C distance: " << distanceHC << std::endl;
 
        HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
 
@@ -707,11 +707,11 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
             HbondEnergy = minEnergy;
        }
 
-       std::cout << "Calculated energy = " << HbondEnergy << std::endl;
-    }
-    else{
-        std::cout << "Donor Is Proline" << std::endl;
+//       std::cout << "Calculated energy = " << HbondEnergy << std::endl;
     }
+//    else{
+//        std::cout << "Donor Is Proline" << std::endl;
+//    }
 
     if (HbondEnergy < Donor.acceptorEnergy[0]){
            Donor.acceptor[1] = Donor.acceptor[0];
@@ -753,8 +753,6 @@ float DsspTool::CalculateAtomicDistances(const rvec &A, const int &B, const t_tr
 
 void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz)
 {
-
-   std::cout << "Init started" << std::endl;
    initParams = initParamz;
    ResInfo _backboneAtoms;
    std::size_t                 i{ 0 };