From: Горелов Сергей Васильевич <gorelov_sv@pnpi.nrcki.ru>
Date: Mon, 3 Oct 2022 11:35:07 +0000 (+0300)
Subject: Ищу причину обсёра
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=a5b6249b88d36bd668e640160e37695213125289;p=alexxy%2Fgromacs-dssp.git

Ищу причину обсёра
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 9767b22..0b34c15 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -935,7 +935,7 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
     float HbondEnergy{ 0 };
     float distanceNO{ 0 }, distanceHC{ 0 }, distanceHO{ 0 }, distanceNC{ 0 };
 
-//    std::cout << "For Donor №" << Donor.info->nr - 1 << " and Accpetor №" << Acceptor.info->nr - 1 << std::endl;
+    std::cout << "For Donor №" << Donor.info->nr - 1 << " and Accpetor №" << Acceptor.info->nr - 1 << std::endl;
 
     if( !(Donor.is_proline) && (Acceptor.getIndex(backboneAtomTypes::AtomC) && Acceptor.getIndex(backboneAtomTypes::AtomO)
                                 && Donor.getIndex(backboneAtomTypes::AtomN) && ( Donor.getIndex(backboneAtomTypes::AtomH) || initParams.addHydrogens ) ) ){ // TODO
@@ -990,7 +990,7 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
             HbondEnergy = minEnergy;
        }
 
-//       std::cout << "Calculated energy = " << HbondEnergy << std::endl;
+       std::cout << "Calculated energy = " << HbondEnergy << std::endl;
     }
 //    else{
 //        std::cout << "Donor Is Proline" << std::endl;