Changes in src/molecule_graph.cpp [bf3817:952f38]

File:

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

src/molecule_graph.cpp

@@ -6 +6 @@
  */
 
-// include config.h
 #ifdef HAVE_CONFIG_H
 #include <config.h>
@@ -185 +184 @@
                           //Log() << Verbose(1) << "Checking distance " << OtherWalker->x.PeriodicDistanceSquared(&(Walker->x), cell_size) << " against typical bond length of " << bonddistance*bonddistance << "." << endl;
                           (BG->*minmaxdistance)(Walker, OtherWalker, MinDistance, MaxDistance, IsAngstroem);
-                          const double distance = domain.periodicDistanceSquared(OtherWalker->getPosition(),Walker->getPosition());
+                          const double distance = domain.periodicDistanceSquared(OtherWalker->x,Walker->x);
                           const bool status = (distance <= MaxDistance * MaxDistance) && (distance >= MinDistance * MinDistance);
 //                          Log() << Verbose(1) << "MinDistance is " << MinDistance << " and MaxDistance is " << MaxDistance << "." << endl;
@@ -738 +737 @@
         OtherAtom = (*Runner)->GetOtherAtom(Walker);
 #ifdef ADDHYDROGEN
-        if (OtherAtom->getType()->Z != 1) {
+        if (OtherAtom->type->Z != 1) {
 #endif
         DoLog(2) && (Log() << Verbose(2) << "Current OtherAtom is: " << OtherAtom->getName() << " for bond " << *(*Runner) << "." << endl);