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[alexxy/gromacs-dssp.git] / src / dssptools.cpp

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index cb772dd8056aed0ed82760593ae4dfc9306da84f..86efd54a05aa19b8ee6581858edd382601739672 100644 (file)
--- 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;