From: Max <Infinity2573@gmail.com>
Date: Sun, 25 Sep 2022 13:15:11 +0000 (+0300)
Subject: TEEEEEEEEEEEEEEEEEEESTS
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=504baa40cc69a0222e7b18ee4b49379e798b5a16;p=alexxy%2Fgromacs-dssp.git

TEEEEEEEEEEEEEEEEEEESTS
---

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index cb772dd..86efd54 100644
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -678,13 +678,6 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                        Donor.getIndex(backboneAtomTypes::AtomH), Acceptor.getIndex(backboneAtomTypes::AtomC), fr, pbc);
            }
 
-           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;
-
            if (CalculateAtomicDistances(
                        Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc)
                < minimalCAdistance)
@@ -716,6 +709,15 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
        }
    }
 
+   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;
+
+
    if (HbondEnergy < Donor.acceptorEnergy[0]){
        Donor.acceptor[1] = Donor.acceptor[0];
        Donor.acceptor[0] = Acceptor.info;