From eec562c44e8d64d1bf0361b26add784df1d8c445 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 13:12:16 +0300 Subject: [PATCH] =?utf8?q?=D0=98=D1=81=D0=BF=D1=80=D0=B0=D0=B2=D0=BB=D1=8F?= =?utf8?q?=D1=8E=20=D0=BE=D1=88=D0=B8=D0=B1=D0=BE=D1=87=D0=BA=D0=B5?= MIME-Version: 1.0 Content-Type: text/plain; charset=utf8 Content-Transfer-Encoding: 8bit --- src/dssptools.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 737c1fa..1dfa6d0 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -745,12 +745,11 @@ float DsspTool::CalculateDihedralAngle(const int &A, const int &B, const int &C, pbc_dx(pbc, fr.x[C], fr.x[D], vDC.as_vec()); pbc_dx(pbc, fr.x[C], fr.x[B], vBC.as_vec()); - for(auto &i : {vBA, vDC, vBC}){ - for(std::size_t j {XX}; j <= ZZ; ++j){ - i[j] *= gmx::c_nm2A; - } + for(std::size_t j {XX}; j <= ZZ; ++j){ + vBA[j] *= gmx::c_nm2A; + vDC[j] *= gmx::c_nm2A; + vBC[j] *= gmx::c_nm2A; } - for(std::size_t i{XX}, j{j + 1}, k{i + 2}; i <= ZZ; ++i, ++j, ++k){ if (j > 2){ j -= 3; -- 2.22.0