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

diff --git a/src/dssptools.cpp b/src/dssptools.cpp
index cb19873a36dbbe04f31082aa5c3934440acc1751..2a44d9f969f19b88f569333dbaabd8bd6934481c 100644 (file)
--- a/src/dssptools.cpp
+++ b/src/dssptools.cpp
@@ -708,16 +708,19 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                }
            }
        }
+
+       std::cout << "For Donor №" << Donor.info->nr - 1 << " and accpetor №" << Acceptor.info->nr - 1 << std::endl;
+
+       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 << "For Donor №" << Donor.info->nr - 1 << " and accpetor №" << Acceptor.info->nr - 1 << std::endl;
 
-   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;