asdsada
authorMax <Infinity2573@gmail.com>
Mon, 29 Aug 2022 22:00:39 +0000 (01:00 +0300)
committerMax <Infinity2573@gmail.com>
Mon, 29 Aug 2022 22:00:39 +0000 (01:00 +0300)
src/dssptools.cpp

index c1876b888672d95c9c7e77bf405590f1b588441f..91d5d7bb8078b06616d7a9a525fb02514f3caef2 100644 (file)
@@ -615,6 +615,10 @@ 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;
                    rvec atomH{};
                    float prevCODist {CalculateAtomicDistances(Donor.prevResi->getIndex(backboneAtomTypes::AtomC), Donor.prevResi->getIndex(backboneAtomTypes::AtomO), fr, pbc)};
                    for (int i{XX}; i <= ZZ; ++i){