From b9dbe712331fa40f8d291f6c4df268cc2237037d Mon Sep 17 00:00:00 2001 From: Max Date: Tue, 20 Sep 2022 02:20:57 +0300 Subject: [PATCH] asdasdsdd --- src/dssptools.cpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 9e93f66..0dccb7d 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -256,7 +256,7 @@ void secondaryStructures::analyzeTurnsAndHelicesPatterns(){ 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; - if ( hasHBondBetween(j, j + stride) && NoChainBreaksBetween(j, j + stride) ){ + if ( hasHBondBetween(j + stride, j) && NoChainBreaksBetween(j, j + stride) ){ std::cout << j << " and " << j + stride << " has hbond!" << std::endl; SecondaryStructuresStatusMap[j + stride].setStatus(HelixPositions::End, i); @@ -724,7 +724,6 @@ 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(); return r.norm() * gmx::c_nm2A; } @@ -733,7 +732,6 @@ 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(); return r.norm() * gmx::c_nm2A; } -- 2.22.0