From: Max <Infinity2573@gmail.com>
Date: Tue, 11 Oct 2022 21:24:58 +0000 (+0300)
Subject: Вернул, как было
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=HEAD;p=alexxy%2Fgromacs-dssp.git

Вернул, как было
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 93063ea..5515646 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -964,12 +964,7 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                 * ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
         }
 
-               std::cout << "CA-CA distance: " << CalculateAtomicDistances(
-                                Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
-               std::cout << "N-O distance: " << distanceNO << std::endl;
-               std::cout << "N-C distance: " << distanceNC << std::endl;
-               std::cout << "H-O distance: " << distanceHO << std::endl;
-               std::cout << "H-C distance: " << distanceHC << std::endl;
+
 
         HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
 
@@ -977,10 +972,18 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
             HbondEnergy = minEnergy;
         }
 
-        std::cout << "Calculated energy = " << HbondEnergy << std::endl;
+
 
     } // TODO
 
+    std::cout << "CA-CA distance: " << CalculateAtomicDistances(
+        Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
+    std::cout << "N-O distance: " << distanceNO << std::endl;
+    std::cout << "N-C distance: " << distanceNC << std::endl;
+    std::cout << "H-O distance: " << distanceHO << std::endl;
+    std::cout << "H-C distance: " << distanceHC << std::endl;
+    std::cout << "Calculated energy = " << HbondEnergy << std::endl;
+
 
 
 //    else{
@@ -1017,7 +1020,7 @@ 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() * gmx::c_nm2A * gmx::c_nm2A; // НЕ ТРОГАТЬ
+   return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ
 }
 
 /* Calculate Distance From B to A, where A is only fake coordinates */
@@ -1025,7 +1028,7 @@ 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() * gmx::c_nm2A * gmx::c_nm2A; // НЕ ТРОГАТЬ
+   return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ
 }
 
 void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz)