asdasd
authorMax <Infinity2573@gmail.com>
Mon, 1 Aug 2022 23:15:24 +0000 (02:15 +0300)
committerMax <Infinity2573@gmail.com>
Mon, 1 Aug 2022 23:15:24 +0000 (02:15 +0300)
src/dssptools.cpp

index 52fc4b38ffe762aa4be550afdf83d08f43a69ebb..cf54e532f305ce82fbe84698ce279dc302f95743 100644 (file)
@@ -594,6 +594,8 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                    || (distanceOH < minimalAtomDistance) || (distanceCN < minimalAtomDistance))
                {
                    HbondEnergy = minEnergy;
+
+                   std::cout << "HBOND exists cause of distance" << std::endl;
                }
                else
                {
@@ -604,6 +606,12 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor,
                    if ( HbondEnergy < minEnergy ){
                        HbondEnergy = minEnergy;
                    }
+
+                   if ( HbondEnergy < -0.5 ){
+                       std::cout << "HBOND exists cause of energy" << std::endl;
+                   }
+
+
                }
            }
        }