Changeset 0e2190 for molecuilder/src/linkedcell.cpp

Timestamp:

Aug 3, 2009, 6:58:46 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

f4a346

Parents:

4e4940 (diff), e8de2e (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'ConcaveHull' of ​ssh://heber@192.168.194.2/home/metzler/workspace/espack into ConcaveHull

Conflicts:

molecuilder/src/atom.cpp
molecuilder/src/boundary.cpp
molecuilder/src/boundary.hpp
molecuilder/src/linkedcell.cpp
molecuilder/src/linkedcell.hpp
molecuilder/src/molecules.hpp
molecuilder/src/vector.hpp

• added Saskia Metzler's code that finds whether a point is in- or outside.
• The code is not yet incorporated, but I rather want to continue with merging TesselationRefactoring first.

File:

• molecuilder/src/linkedcell.cpp (modified) (2 diffs)

molecuilder/src/linkedcell.cpp

@@ -129 +129 @@
 
 /** Calculates the index for a given atom *Walker.
- * \param *Walker atom to set index to
+ * \param Walker atom to set index to
  * \return if the atom is also found in this cell - true, else - false
  */
-bool LinkedCell::SetIndexToAtom(atom *Walker)
+bool LinkedCell::SetIndexToAtom(const atom &Walker)
 {
   bool status = false;
   for (int i=0;i<NDIM;i++) {
-    n[i] = (int)floor((Walker->x.x[i] - min.x[i])/RADIUS);
+    n[i] = (int)floor((Walker.x.x[i] - min.x[i])/RADIUS);
   }
   index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
   if (CheckBounds()) {
     for (LinkedAtoms::iterator Runner = LC[index].begin(); Runner != LC[index].end(); Runner++)
-      status = status || ((*Runner) == Walker);
+      status = status || ((*Runner) == &Walker);
     return status;
   } else {
-    cerr << Verbose(1) << "ERROR: Atom "<< *Walker << " at " << Walker->x << " is out of bounds." << endl;
+    cerr << Verbose(1) << "ERROR: Atom "<< Walker << " at " << Walker.x << " is out of bounds." << endl;
     return false;
+  }
+};
+
+/** Calculates the interval bounds of the linked cell grid.
+ * \param *lower lower bounds
+ * \param *upper upper bounds
+ */
+void LinkedCell::GetNeighbourBounds(int lower[NDIM], int upper[NDIM])
+{
+  for (int i=0;i<NDIM;i++) {
+    lower[i] = ((n[i]-1) >= 0) ? n[i]-1 : 0;
+    upper[i] = ((n[i]+1) < N[i]) ? n[i]+1 : N[i]-1;
+    //cout << " [" << Nlower[i] << "," << Nupper[i] << "] ";
+    // check for this axis whether the point is outside of our grid
+    if (n[i] < 0)
+      upper[i] = lower[i];
+    if (n[i] > N[i])
+      lower[i] = upper[i];
+
+    //cout << "axis " << i << " has bounds [" << lower[i] << "," << upper[i] << "]" << endl;
   }
 };
@@ -153 +173 @@
  * \return Vector is inside bounding box - true, else - false
  */
-bool LinkedCell::SetIndexToVector(Vector *x)
+bool LinkedCell::SetIndexToVector(const Vector *x)
 {
   bool status = true;