From: Max Date: Mon, 26 Sep 2022 14:08:44 +0000 (+0300) Subject: asdsadsad X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=86a9c09b8d0b69093d81ffe4814607f92fe6a5f3;p=alexxy%2Fgromacs-dssp.git asdsadsad --- diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 728346b..ac47f27 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -346,14 +346,14 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ for(std::size_t i {1}; i + 1 < SecondaryStructuresStatusMap.size(); ++i){ if (SecondaryStructuresStatusMap[i].getStatus() == secondaryStructureTypes::Loop || SecondaryStructuresStatusMap[i].getStatus(secondaryStructureTypes::Bend)){ + std::cout << "Testing " << i-1 << " and " << i << std::endl; bool isTurn = false; for(const turnsTypes &j : {turnsTypes::Turn_3, turnsTypes::Turn_4, turnsTypes::Turn_5}){ std::size_t stride {static_cast(j) + 3}; - for(std::size_t k {1}; k < stride; ++k){ + for(std::size_t k {1}; k < stride and !isTurn; ++k){ isTurn = (i >= k) && (SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start || SecondaryStructuresStatusMap[i - k].getStatus(j) == HelixPositions::Start_AND_End) ; } } - if (isTurn){ SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn); }