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diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 2493cc81345e52b72d8a7f1e8039a2fa38c91be4..946b4503ef3ed5f9f217e0af45b5b7495572d809 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -615,18 +615,22 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
 
            if (initParams.addHydrogens){
                if (Donor.prevResi != nullptr && Donor.prevResi->getIndex(backboneAtomTypes::AtomC) && Donor.prevResi->getIndex(backboneAtomTypes::AtomO)){
-//                   std::cout << "On donor " << Donor.info->nr << *(Donor.info->name) << std::endl;
-//                   std::cout <<"Prev donor is " << Donor.prevResi->info->nr << *(Donor.prevResi->info->name) << std::endl;
-//                   std::cout <<"Prev C index is " << Donor.prevResi->getIndex(backboneAtomTypes::AtomC) << std::endl;
-//                   std::cout <<"Prev O index is " << Donor.prevResi->getIndex(backboneAtomTypes::AtomO) << std::endl;
+                   std::cout << "On donor " << Donor.info->nr << *(Donor.info->name) << std::endl;
+                   std::cout << "Prev donor is " << Donor.prevResi->info->nr << *(Donor.prevResi->info->name) << std::endl;
+                   std::cout << "Prev C index is " << Donor.prevResi->getIndex(backboneAtomTypes::AtomC) << std::endl;
+                   std::cout << "Prev O index is " << Donor.prevResi->getIndex(backboneAtomTypes::AtomO) << std::endl;
                    rvec atomH{};
                    float prevCODist {CalculateAtomicDistances(Donor.prevResi->getIndex(backboneAtomTypes::AtomC), Donor.prevResi->getIndex(backboneAtomTypes::AtomO), fr, pbc)};
+                   std::cout << "E" << std::endl;
                    for (int i{XX}; i <= ZZ; ++i){
                        float prevCO = fr.x[Donor.prevResi->getIndex(backboneAtomTypes::AtomC)][i] - fr.x[Donor.prevResi->getIndex(backboneAtomTypes::AtomO)][i];
                        atomH[i] = prevCO / prevCODist;
                    }
+                   std::cout << "R" << std::endl;
                    distanceHO = CalculateAtomicDistances(atomH, Acceptor.getIndex(backboneAtomTypes::AtomO), fr, pbc);
+                   std::cout << "O" << std::endl;
                    distanceHC = CalculateAtomicDistances(atomH, Acceptor.getIndex(backboneAtomTypes::AtomC), fr, pbc);
+                   std::cout << "L" << std::endl;
                }
                else{
                    distanceHO = distanceNO;
@@ -748,9 +752,9 @@ void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const
 
            IndexMap[i - 1].nextResi = &(IndexMap[i]);
 
-           std::cout << "Resi " << IndexMap[i].info->nr << *(IndexMap[i].info->name) << std::endl;
-           std::cout << "Prev resi is " << IndexMap[i].prevResi->info->nr << *(IndexMap[i].prevResi->info->name) << std::endl;
-           std::cout << "Prev resi's next resi is " << IndexMap[i - 1].nextResi->info->nr << *(IndexMap[i - 1].nextResi->info->name) << std::endl;
+//           std::cout << "Resi " << IndexMap[i].info->nr << *(IndexMap[i].info->name) << std::endl;
+//           std::cout << "Prev resi is " << IndexMap[i].prevResi->info->nr << *(IndexMap[i].prevResi->info->name) << std::endl;
+//           std::cout << "Prev resi's next resi is " << IndexMap[i - 1].nextResi->info->nr << *(IndexMap[i - 1].nextResi->info->name) << std::endl;
 
        }
        std::string atomname(*(top.atoms()->atomname[static_cast<std::size_t>(*ai)]));