From 6076ad3e47f6dfc5840d240db52234571ddcaff3 Mon Sep 17 00:00:00 2001 From: Max Date: Tue, 20 Sep 2022 02:03:26 +0300 Subject: [PATCH] sadsads --- src/dssptools.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 75546a3..280f46c 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -256,11 +256,11 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ std::size_t stride {static_cast(i) + 3}; for(std::size_t j {0}; j + static_cast(i) < SecondaryStructuresStatusMap.size(); ++j){ // std::cout << "Testing " << j << " and " << j + stride << std::endl; - if ( hasHBondBetween(j, j + (static_cast(i))) && NoChainBreaksBetween(j, j + stride) ){ + if ( hasHBondBetween(j, j + stride) && NoChainBreaksBetween(j, j + stride) ){ // std::cout << j << " and " << j + stride << " has hbond!" << std::endl; - SecondaryStructuresStatusMap[j + static_cast(i)].setStatus(HelixPositions::End, i); + SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i); - for (std::size_t k {1}; k < (static_cast(i)); ++k){ + for (std::size_t k {1}; k < stride; ++k){ if( SecondaryStructuresStatusMap[j + k].getStatus(i) == HelixPositions::None ){ SecondaryStructuresStatusMap[j + k].setStatus(HelixPositions::Middle, i); } @@ -724,7 +724,7 @@ 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(); // TODO * gmx::c_nm2A; if not PDB, i guess???? +// return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess???? return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess???? } @@ -733,7 +733,7 @@ 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(); // TODO * gmx::c_nm2A; if not PDB, i guess???? +// return r.norm(); // TODO * gmx::c_nm2A; if not PDB, i guess???? return r.norm() * gmx::c_nm2A; // TODO * gmx::c_nm2A; if not PDB, i guess???? } -- 2.22.0