From dbedbdf0782ab0693a72538a7af607a439e1068e Mon Sep 17 00:00:00 2001 From: Max Date: Wed, 12 Oct 2022 00:24:58 +0300 Subject: [PATCH] =?utf8?q?=D0=92=D0=B5=D1=80=D0=BD=D1=83=D0=BB,=20=D0=BA?= =?utf8?q?=D0=B0=D0=BA=20=D0=B1=D1=8B=D0=BB=D0=BE?= MIME-Version: 1.0 Content-Type: text/plain; charset=utf8 Content-Transfer-Encoding: 8bit --- src/dssptools.cpp | 21 ++++++++++++--------- 1 file changed, 12 insertions(+), 9 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 93063ea..5515646 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -964,12 +964,7 @@ 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; + HbondEnergy = std::round(HbondEnergy * 1000) / 1000; @@ -977,10 +972,18 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, HbondEnergy = minEnergy; } - std::cout << "Calculated energy = " << HbondEnergy << std::endl; + } // TODO + 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 << "Calculated energy = " << HbondEnergy << std::endl; + // else{ @@ -1017,7 +1020,7 @@ float DsspTool::CalculateAtomicDistances(const int &A, const int &B, const t_trx { gmx::RVec r{ 0, 0, 0 }; pbc_dx(pbc, fr.x[A], fr.x[B], r.as_vec()); - return r.norm() * gmx::c_nm2A * gmx::c_nm2A; // НЕ ТРОГАТЬ + return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ } /* Calculate Distance From B to A, where A is only fake coordinates */ @@ -1025,7 +1028,7 @@ float DsspTool::CalculateAtomicDistances(const rvec &A, const int &B, const t_tr { gmx::RVec r{ 0, 0, 0 }; pbc_dx(pbc, A, fr.x[B], r.as_vec()); - return r.norm() * gmx::c_nm2A * gmx::c_nm2A; // НЕ ТРОГАТЬ + return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ } void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz) -- 2.22.0