Changes in src/ellipsoid.cpp [952f38:bcf653]

File:

• src/ellipsoid.cpp (modified) (6 diffs)

src/ellipsoid.cpp ¶

@@ +1 @@
+/*
+ * Project: MoleCuilder
+ * Description: creates and alters molecular systems
+ * Copyright (C)  2010 University of Bonn. All rights reserved.
+ * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
+ */
+
 /*
  * ellipsoid.cpp
@@ -6 +13 @@
  */
 
+// include config.h
+#ifdef HAVE_CONFIG_H
+#include <config.h>
+#endif
+
 #include "Helpers/MemDebug.hpp"
 
@@ -15 +27 @@
 #include <set>
 
+#include "BoundaryPointSet.hpp"
 #include "boundary.hpp"
 #include "ellipsoid.hpp"
@@ -304 +317 @@
               if ((current != PickedAtomNrs.end()) && (*current == index)) {
                 Candidate = (*Runner);
-                DoLog(2) && (Log() << Verbose(2) << "Current picked node is " << **Runner << " with index " << index << "." << endl);
-                x[PointsPicked++] = *Candidate->node;    // we have one more atom picked
+                DoLog(2) && (Log() << Verbose(2) << "Current picked node is " << (*Runner)->getName() << " with index " << index << "." << endl);
+                x[PointsPicked++] = Candidate->getPosition();    // we have one more atom picked
                 current++;    // next pre-picked atom
               }
@@ -351 +364 @@
       //Log() << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
       if (value > threshold) {
-        x[PointsPicked] = (*Runner->second->node->node);
+        x[PointsPicked] = (Runner->second->node->getPosition());
         PointsPicked++;
         //Log() << Verbose(0) << "IN." << endl;
@@ -388 +401 @@
   Center.Zero();
   for (PointMap::iterator Runner = T->PointsOnBoundary.begin(); Runner != T->PointsOnBoundary.end(); Runner++)
-    Center += (*Runner->second->node->node);
+    Center += (Runner->second->node->getPosition());
   Center.Scale(1./T->PointsOnBoundaryCount);
   DoLog(1) && (Log() << Verbose(1) << "Center is at " << Center << "." << endl);