fuckkkk

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 2b7fc549d7567e831c53fe68765c4cbf330357a9..2955bfce9fa4c8659371522769e2e85a9a3e9d3f 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -117,9 +117,9 @@ secondaryStructureTypes secondaryStructures::secondaryStructuresData::getStatus(
     return SSData;
 }
 
-bool secondaryStructures::hasHBondBetween(std::size_t DonorID, std::size_t AcceptorID) const{
-    return ( (*ResInfoMap)[DonorID].acceptor[0] == (*ResInfoMap)[AcceptorID].info && (*ResInfoMap)[DonorID].acceptorEnergy[0] < HBondEnergyCutOff ||
-             (*ResInfoMap)[DonorID].acceptor[1] == (*ResInfoMap)[AcceptorID].info && (*ResInfoMap)[DonorID].acceptorEnergy[1] < HBondEnergyCutOff );
+bool secondaryStructures::hasHBondBetween(std::size_t Donor, std::size_t Acceptor) const{
+    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 ) );
 }
 
 bool secondaryStructures::NoChainBreaksBetween(std::size_t Resi1, std::size_t Resi2) const{
@@ -648,10 +648,7 @@ void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const
    int resicompare{ top.atoms()->atom[static_cast<std::size_t>(*(initParams.sel_.atomIndices().begin()))].resind };
    IndexMap.resize(0);
    IndexMap.push_back(_backboneAtoms);
-   std::cout << "Trouble :(" << std::endl;
-   std::cout << "Resicompare = " << resicompare << " resinfo size = " << sizeof(top.atoms()->resinfo) << std::endl;
    IndexMap[i].info = &(top.atoms()->resinfo[resicompare]);
-   std::cout << "Post-Trouble :)" << std::endl;
 
    for (gmx::ArrayRef<const int>::iterator ai{ initParams.sel_.atomIndices().begin() }; (ai != initParams.sel_.atomIndices().end()); ++ai){
        if (resicompare != top.atoms()->atom[static_cast<std::size_t>(*ai)].resind)
@@ -660,37 +657,6 @@ void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const
            resicompare = top.atoms()->atom[static_cast<std::size_t>(*ai)].resind;
            IndexMap.push_back(_backboneAtoms);
            IndexMap[i].info = &(top.atoms()->resinfo[resicompare]);
-//           std::cout << "First resi is " << IndexMap[i].resinfo->name << std::endl;
-
-//           if( verbose_ && i != 1 && (!IndexMap[i-1].getIndex(backboneAtomTypes::AtomCA) ||
-//              !IndexMap[i-1].getIndex(backboneAtomTypes::AtomC) ||
-//              !IndexMap[i-1].getIndex(backboneAtomTypes::AtomO) ||
-//              !IndexMap[i-1].getIndex(backboneAtomTypes::AtomN) ||
-//              !IndexMap[i-1].getIndex(backboneAtomTypes::AtomH) )){
-
-//               std::cerr << "ERROR! IN RESI №" << i-1 << " " << *(top.atoms()->resinfo[i-1].name) << std::endl << "ATOM(S)";
-//               if(!IndexMap[i-1].getIndex(backboneAtomTypes::AtomCA)){
-//                       std::cerr << " CA";
-//               }
-//               if(!IndexMap[i-1].getIndex(backboneAtomTypes::AtomC)){
-//                       std::cerr << " C";
-//               }
-//               if(!IndexMap[i-1].getIndex(backboneAtomTypes::AtomO)){
-//                       std::cerr << " O";
-//               }
-//               if(!IndexMap[i-1].getIndex(backboneAtomTypes::AtomN)){
-//                       std::cerr << " N";
-//               }
-//               if(!IndexMap[i-1].getIndex(backboneAtomTypes::AtomH)){
-//                       std::cerr << " H";
-//               }
-//               std::cerr << " NOT EXIST!" << std::endl;
-//           }
-//           if( *(top.atoms()->resinfo[i].name) == backboneAtomTypeNames[backboneAtomTypes::PRO]){
-//               std::cerr << "PRO detected!" << std::endl;
-//               IndexMap[i].setIndex(backboneAtomTypes::PRO, 1);
-//           }
-
        }
        std::string atomname(*(top.atoms()->atomname[static_cast<std::size_t>(*ai)]));
        if (atomname == backboneAtomTypeNames[backboneAtomTypes::AtomCA])
@@ -797,15 +763,8 @@ void DsspTool::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc)
     }
     }
 
-    std::cout << "Logic ended" << std::endl;
-
    PatternSearch.initiateSearch(IndexMap, initParams.PPHelices);
-
-   std::cout << "PS init ended" << std::endl;
    calculateBends(fr, pbc);
-
-   std::cout << "C. Bends ended" << std::endl;
-
    Storage.storageData(frnr, PatternSearch.patternSearch());
 
 }