From 8dae8090a9087e6cfd20be8f27c3fee214d6800e Mon Sep 17 00:00:00 2001 From: =?utf8?q?=D0=93=D0=BE=D1=80=D0=B5=D0=BB=D0=BE=D0=B2=20=D0=A1=D0=B5?= =?utf8?q?=D1=80=D0=B3=D0=B5=D0=B9=20=D0=92=D0=B0=D1=81=D0=B8=D0=BB=D1=8C?= =?utf8?q?=D0=B5=D0=B2=D0=B8=D1=87?= Date: Mon, 3 Oct 2022 14:16:37 +0300 Subject: [PATCH] =?utf8?q?=D0=94=D0=B5=D0=B1=D0=B0=D0=B3=D0=B3=D1=8E=20?= =?utf8?q?=D1=85=D0=B5=D0=BB=D0=B8=D0=BA=D1=81=D1=8B.=20=D0=9F=D0=BE=D0=BC?= =?utf8?q?=D0=B5=D0=BD=D1=8F=D0=BB=20=D1=81=D0=B2=D0=BE=D0=B9=20=D0=B8?= =?utf8?q?=D0=BC=D0=B5=D0=B9=D0=BB.?= MIME-Version: 1.0 Content-Type: text/plain; charset=utf8 Content-Transfer-Encoding: 8bit --- src/dssp.cpp | 2 +- src/dssp.h | 2 +- src/dssptools.cpp | 19 ++++++++++--------- src/dssptools.h | 2 +- 4 files changed, 13 insertions(+), 12 deletions(-) diff --git a/src/dssp.cpp b/src/dssp.cpp index 60cd656..d96a1e4 100644 --- a/src/dssp.cpp +++ b/src/dssp.cpp @@ -36,7 +36,7 @@ * \brief * Implements gmx::analysismodules::Trajectory. * -* \author Sergey Gorelov +* \author Sergey Gorelov * \author Anatoly Titov * \author Alexey Shvetsov * \ingroup module_trajectoryanalysis diff --git a/src/dssp.h b/src/dssp.h index 1cb2505..8e74e20 100644 --- a/src/dssp.h +++ b/src/dssp.h @@ -36,7 +36,7 @@ * \brief * Declares trajectory analysis module for secondary structure asignment. * - * \author Sergey Gorelov + * \author Sergey Gorelov * \author Anatoly Titov * \author Alexey Shvetsov * \ingroup module_trajectoryanalysis diff --git a/src/dssptools.cpp b/src/dssptools.cpp index c245061..edbeb9b 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -36,17 +36,12 @@ * \brief * Implements gmx::analysismodules::Trajectory. * -* \author Sergey Gorelov +* \author Sergey Gorelov * \author Anatoly Titov * \author Alexey Shvetsov * \ingroup module_trajectoryanalysis */ -/* - There's something wrong with energy calculations of redidues with E ≈ -0 -*/ - - #include "dssptools.h" #include @@ -396,8 +391,14 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ for(const turnsTypes &i : { turnsTypes::Turn_4, turnsTypes::Turn_3, turnsTypes::Turn_5 }){ std::size_t stride {static_cast(i) + 3}; for(std::size_t j {0}; j + stride < SecondaryStructuresStatusMap.size(); ++j){ + if (hasHBondBetween(j + stride, j)){ + std::cout << "Bond between " << j << " and " << j + stride << " exists" << std::endl; + } + if (!NoChainBreaksBetween(j, j + stride)){ + std::cout << "ChainBreak between " << j << " and " << j + stride << std::endl; + } if ( hasHBondBetween(j + stride, j) && NoChainBreaksBetween(j, j + stride) ){ - std::cout << "Resi " << j << " is Helix_" << stride << " start" << std::endl; +// std::cout << "Resi " << j << " is Helix_" << stride << " start" << std::endl; SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i); for (std::size_t k {1}; k < stride; ++k){ @@ -443,7 +444,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ } if ( empty || Helix == secondaryStructureTypes::Helix_4 ){ for(std::size_t k {0}; k < stride; ++k ){ - std::cout << "Resi " << j << " is Helix_" << static_cast(Helix) << std::endl; +// std::cout << "Resi " << j << " is Helix_" << static_cast(Helix) - 5 << std::endl; SecondaryStructuresStatusMap[j + k].setStatus(Helix); } } @@ -463,7 +464,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ } } if (isTurn){ - std::cout << "Resi " << i << " is Turn" << std::endl; +// std::cout << "Resi " << i << " is Turn" << std::endl; SecondaryStructuresStatusMap[i].setStatus(secondaryStructureTypes::Turn); } } diff --git a/src/dssptools.h b/src/dssptools.h index 940dd42..f15b9ee 100644 --- a/src/dssptools.h +++ b/src/dssptools.h @@ -36,7 +36,7 @@ * \brief * Declares trajectory analysis module for secondary structure asignment. * - * \author Sergey Gorelov + * \author Sergey Gorelov * \author Anatoly Titov * \author Alexey Shvetsov * \ingroup module_trajectoryanalysis -- 2.22.0