Changeset 6dd8d3 for molecuilder/src/ellipsoid.cpp

Timestamp:

Apr 9, 2010, 9:55:39 AM (16 years ago)

Author:

heber <heber@…>

Children:

bd8561

Parents:

6250e5

Message:

LinkedNodes is now declared inside LinkedCell and some new functions.

• as prepraratory measure we placed LinkedNodes as typedef into LinkedCell class. This caused same namespace changes elsewhere where LinkedNodes is used.
• new function GetallNeighbours() which performs going through linked cells.
• new function GetPointsInsideaSphere() which performs going through linked cells and returns all neighbours up to a given distance to a given center.

Note: New functions are not yet used elsewhere. Unit test has to be written beforehand.

Signed-off-by: heber <heber@…>

File:

• molecuilder/src/ellipsoid.cpp (modified) (4 diffs)

molecuilder/src/ellipsoid.cpp

@@ -249 +249 @@
     Log() << Verbose(2) << "INFO: Center cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " ... ";
     // get random cell
-    const LinkedNodes *List = LC->GetCurrentCell();
+    const LinkedCell::LinkedNodes *List = LC->GetCurrentCell();
     if (List == NULL) {  // set index to it
       continue;
@@ -268 +268 @@
       for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
         for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-          const LinkedNodes *List = LC->GetCurrentCell();
+          const LinkedCell::LinkedNodes *List = LC->GetCurrentCell();
           PointsLeft += List->size();
         }
@@ -293 +293 @@
       for (LC->n[1] = Nlower[1]; LC->n[1] <= Nupper[1]; LC->n[1]++)
         for (LC->n[2] = Nlower[2]; LC->n[2] <= Nupper[2]; LC->n[2]++) {
-          const LinkedNodes *List = LC->GetCurrentCell();
+          const LinkedCell::LinkedNodes *List = LC->GetCurrentCell();
 //          Log() << Verbose(2) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << " containing " << List->size() << " points." << endl;
           if (List != NULL) {
@@ -300 +300 @@
 //            else
 //              Log() << Verbose(2) << "Cell is empty ... " << endl;
-            for (LinkedNodes::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
+            for (LinkedCell::LinkedNodes::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
               if ((current != PickedAtomNrs.end()) && (*current == index)) {
                 Candidate = (*Runner);