Changes in src/analysis_bonds.cpp [4eb4fe:fe238c]

File:

• src/analysis_bonds.cpp (modified) (4 diffs)

src/analysis_bonds.cpp

@@ -51 +51 @@
  * \param &Max maximum distance on return, 0 if no bond between the two elements
  */
-void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, const element *type1, const element *type2, double &Min, double &Mean, double &Max)
+void MinMeanMaxBondDistanceBetweenElements(const molecule *mol, element *type1, element *type2, double &Min, double &Mean, double &Max)
 {
   Min = 2e+6;
@@ -93 +93 @@
   Vector OOBond;
 
-  OHBond = (*first) - (*central);
-  OOBond = (*second) - (*central);
-  const double angle = OHBond.Angle(OOBond);
+  OHBond.CopyVector(first);
+  OHBond.SubtractVector(central);
+  OOBond.CopyVector(second);
+  OOBond.SubtractVector(central);
+  const double angle = OHBond.Angle(&OOBond);
   return angle;
 };
@@ -124 +126 @@
  * \param *InterfaceElement or NULL
  */
-int CountHydrogenBridgeBonds(MoleculeListClass *molecules, const element * InterfaceElement = NULL)
+int CountHydrogenBridgeBonds(MoleculeListClass *molecules, element * InterfaceElement = NULL)
 {
   atom *Walker = NULL;
@@ -143 +145 @@
           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