From 0bd48a5abda30f36a8f9cb301cd69350122b9076 Mon Sep 17 00:00:00 2001 From: Max Date: Mon, 26 Sep 2022 14:40:30 +0300 Subject: [PATCH] Fixeeeeeeeeeeeeeeessssssss --- src/dssptools.cpp | 48 +++++++++++++++++++++++------------------------ 1 file changed, 23 insertions(+), 25 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 939d29c..4120a5f 100644 --- 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(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 }; -- 2.22.0