Changes in src/analysis_bonds.cpp [fe238c:68f03d]

File:

• src/analysis_bonds.cpp (modified) (3 diffs)

src/analysis_bonds.cpp

@@ -93 +93 @@
   Vector OOBond;
 
-  OHBond.CopyVector(first);
-  OHBond.SubtractVector(central);
-  OOBond.CopyVector(second);
-  OOBond.SubtractVector(central);
-  const double angle = OHBond.Angle(&OOBond);
+  OHBond = (*first) - (*central);
+  OOBond = (*second) - (*central);
+  const double angle = OHBond.Angle(OOBond);
   return angle;
 };
@@ -145 +143 @@
           if ((Walker->type->Z  == 8) && (Runner->type->Z  == 8)) {
             // check distance
-            const double distance = Runner->x.DistanceSquared(&Walker->x);
+            const double distance = Runner->x.DistanceSquared(Walker->x);
             if ((distance > MYEPSILON) && (distance < HBRIDGEDISTANCE*HBRIDGEDISTANCE)) { // distance >0 means  different atoms
               // on other atom(Runner) we check for bond to interface element and
@@ -183 +181 @@
                     // check angle
                     if (CheckHydrogenBridgeBondAngle(Walker, OtherAtom, Runner)) {
-                      DoLog(1) && (Log() << Verbose(1) << Walker->Name << ", " << OtherAtom->Name << " and " << Runner->Name << " has a hydrogen bridge bond with distance " << sqrt(distance) << " and angle " << CalculateAngle(&OtherAtom->x, &Walker->x, &Runner->x)*(180./M_PI) << "." << endl);
+                      DoLog(1) && (Log() << Verbose(1) << Walker->getName() << ", " << OtherAtom->getName() << " and " << Runner->getName() << " has a hydrogen bridge bond with distance " << sqrt(distance) << " and angle " << CalculateAngle(&OtherAtom->x, &Walker->x, &Runner->x)*(180./M_PI) << "." << endl);
                       count++;
                       break;