From 345b56282a560f33ca9e3461bff2279bcfceefac Mon Sep 17 00:00:00 2001 From: Max Date: Tue, 20 Sep 2022 02:18:23 +0300 Subject: [PATCH] asdsad --- src/dssptools.cpp | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 348e17f..9e93f66 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -724,7 +724,8 @@ 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 * 10; + return r.norm(); + return r.norm() * gmx::c_nm2A; } /* Calculate Distance From B to A, where A is only fake coordinates */ @@ -732,7 +733,8 @@ 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 * 10; + return r.norm(); + return r.norm() * gmx::c_nm2A; } void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz) -- 2.22.0