From: Max <Infinity2573@gmail.com>
Date: Sun, 25 Sep 2022 12:24:18 +0000 (+0300)
Subject: AAAAAAAAAAAAAAAAAAAAAAAAAA
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=ac2848b02a10f2dae2188eae9ebd99d9c6a70dae;p=alexxy%2Fgromacs-dssp.git

AAAAAAAAAAAAAAAAAAAAAAAAAA
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index 514648d..756066d 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -126,19 +126,20 @@ bool secondaryStructures::hasHBondBetween(std::size_t Donor, std::size_t Accepto
     if( (*ResInfoMap)[Donor].acceptor[0] == nullptr ||
         (*ResInfoMap)[Donor].acceptor[1] == nullptr ||
         (*ResInfoMap)[Acceptor].info == nullptr ){
+        std::cout << "Bad hbond check" << std::endl;
         return false;
     }
     else {
 
-//        std::cout << "Comparing DONOR " << Donor << " And ACCEPTOR " << Acceptor << " :";
-//        std::cout << "DONOR's acceptor adresses are " << (*ResInfoMap)[Donor].acceptor[0] << ", " << (*ResInfoMap)[Donor].acceptor[1] << " and ACCEPTOR adress is " << (*ResInfoMap)[Acceptor].info << std::endl;
-//        std::cout << "DONOR's acceptors' nr are = " << (*ResInfoMap)[Donor].acceptor[0]->nr << ", " << (*ResInfoMap)[Donor].acceptor[1]->nr << " And ACCEPTOR's nr = " << (*ResInfoMap)[Acceptor].info->nr << std::endl;
-//        std::cout << "DONOR's acceptors' chainID are = " << (*ResInfoMap)[Donor].acceptor[0]->chainid << ", " << (*ResInfoMap)[Donor].acceptor[1]->chainid << " And ACCEPTOR's chainID = " << (*ResInfoMap)[Acceptor].info->chainid << std::endl;
+        std::cout << "Comparing DONOR " << Donor << " And ACCEPTOR " << Acceptor << " :";
+        std::cout << "DONOR's acceptor adresses are " << (*ResInfoMap)[Donor].acceptor[0] << ", " << (*ResInfoMap)[Donor].acceptor[1] << " and ACCEPTOR adress is " << (*ResInfoMap)[Acceptor].info << std::endl;
+        std::cout << "DONOR's acceptors' nr are = " << (*ResInfoMap)[Donor].acceptor[0]->nr << ", " << (*ResInfoMap)[Donor].acceptor[1]->nr << " And ACCEPTOR's nr = " << (*ResInfoMap)[Acceptor].info->nr << std::endl;
+        std::cout << "DONOR's acceptors' chainID are = " << (*ResInfoMap)[Donor].acceptor[0]->chainid << ", " << (*ResInfoMap)[Donor].acceptor[1]->chainid << " And ACCEPTOR's chainID = " << (*ResInfoMap)[Acceptor].info->chainid << std::endl;
 
-//        if( ( (*ResInfoMap)[Donor].acceptor[0] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
-//                ( (*ResInfoMap)[Donor].acceptor[1] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff ) ){
-//            std::cout << "HBond Exist" << std::endl;
-//        }
+        if( ( (*ResInfoMap)[Donor].acceptor[0] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
+                ( (*ResInfoMap)[Donor].acceptor[1] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff ) ){
+            std::cout << "HBond Exist" << std::endl;
+        }
         return ( (*ResInfoMap)[Donor].acceptor[0] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[0] < HBondEnergyCutOff ) ||
                 ( (*ResInfoMap)[Donor].acceptor[1] == (*ResInfoMap)[Acceptor].info && (*ResInfoMap)[Donor].acceptorEnergy[1] < HBondEnergyCutOff );
     }
@@ -720,7 +721,7 @@ 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;
+   return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ
 }
 
 /* Calculate Distance From B to A, where A is only fake coordinates */
@@ -728,7 +729,7 @@ 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;
+   return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ
 }
 
 void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz)
@@ -880,8 +881,8 @@ void DsspTool::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc)
                         calculateHBondEnergy(*Acceptor, *Donor, fr, pbc);
                     }
                 }
-            };
-        };
+            }
+        }
         break;
     }
     }