From: Max <Infinity2573@gmail.com>
Date: Mon, 19 Sep 2022 23:18:23 +0000 (+0300)
Subject: asdsad
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=345b56282a560f33ca9e3461bff2279bcfceefac;p=alexxy%2Fgromacs-dssp.git

asdsad
---

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)