Changeset 0d111b for molecuilder/src/linkedcell.cpp

Timestamp:

Apr 29, 2010, 1:55:21 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

070651, 5d1a94

Parents:

90c4460 (diff), 32842d8 (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 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/ellipsoid.cpp
molecuilder/src/linkedcell.cpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/tesselation.cpp
molecuilder/src/tesselationhelpers.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/bondgraphunittest.cpp
molecuilder/src/vector.cpp
molecuilder/src/vector.hpp

File:

• molecuilder/src/linkedcell.cpp (modified) (14 diffs)

molecuilder/src/linkedcell.cpp

@@ -54 +54 @@
   Walker = set->GetPoint();
   for (int i=0;i<NDIM;i++) {
-    max.x[i] = Walker->node->x[i];
-    min.x[i] = Walker->node->x[i];
+    max[i] = Walker->node->at(i);
+    min[i] = Walker->node->at(i);
   }
   set->GoToFirst();
@@ -61 +61 @@
     Walker = set->GetPoint();
     for (int i=0;i<NDIM;i++) {
-      if (max.x[i] < Walker->node->x[i])
-        max.x[i] = Walker->node->x[i];
-      if (min.x[i] > Walker->node->x[i])
-        min.x[i] = Walker->node->x[i];
+      if (max[i] < Walker->node->at(i))
+        max[i] = Walker->node->at(i);
+      if (min[i] > Walker->node->at(i))
+        min[i] = Walker->node->at(i);
     }
     set->GoToNext();
@@ -72 +72 @@
   // 2. find then number of cells per axis
   for (int i=0;i<NDIM;i++) {
-    N[i] = (int)floor((max.x[i] - min.x[i])/RADIUS)+1;
+    N[i] = static_cast<int>(floor((max[i] - min[i])/RADIUS)+1);
   }
   DoLog(2) && (Log() << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl);
@@ -94 +94 @@
     Walker = set->GetPoint();
     for (int i=0;i<NDIM;i++) {
-      n[i] = (int)floor((Walker->node->x[i] - min.x[i])/RADIUS);
+      n[i] = static_cast<int>(floor((Walker->node->at(i) - min[i])/RADIUS));
     }
     index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
@@ -128 +128 @@
   LinkedNodes::iterator Runner = set->begin();
   for (int i=0;i<NDIM;i++) {
-    max.x[i] = (*Runner)->node->x[i];
-    min.x[i] = (*Runner)->node->x[i];
+    max[i] = (*Runner)->node->at(i);
+    min[i] = (*Runner)->node->at(i);
   }
   for (LinkedNodes::iterator Runner = set->begin(); Runner != set->end(); Runner++) {
     Walker = *Runner;
     for (int i=0;i<NDIM;i++) {
-      if (max.x[i] < Walker->node->x[i])
-        max.x[i] = Walker->node->x[i];
-      if (min.x[i] > Walker->node->x[i])
-        min.x[i] = Walker->node->x[i];
+      if (max[i] < Walker->node->at(i))
+        max[i] = Walker->node->at(i);
+      if (min[i] > Walker->node->at(i))
+        min[i] = Walker->node->at(i);
     }
   }
@@ -144 +144 @@
   // 2. find then number of cells per axis
   for (int i=0;i<NDIM;i++) {
-    N[i] = (int)floor((max.x[i] - min.x[i])/RADIUS)+1;
+    N[i] = static_cast<int>(floor((max[i] - min[i])/RADIUS)+1);
   }
   DoLog(2) && (Log() << Verbose(2) << "Number of cells per axis are " << N[0] << ", " << N[1] << " and " << N[2] << "." << endl);
@@ -165 +165 @@
     Walker = *Runner;
     for (int i=0;i<NDIM;i++) {
-      n[i] = (int)floor((Walker->node->x[i] - min.x[i])/RADIUS);
+      n[i] = static_cast<int>(floor((Walker->node->at(i) - min[i])/RADIUS));
     }
     index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
@@ -251 +251 @@
 {
   for (int i=0;i<NDIM;i++)
-    n[i] = (int)floor((x->x[i] - min.x[i])/RADIUS);
+    n[i] = (int)floor((x->at(i) - min[i])/RADIUS);
 
   return CheckBounds();
@@ -264 +264 @@
   bool status = false;
   for (int i=0;i<NDIM;i++) {
-    n[i] = (int)floor((Walker->node->x[i] - min.x[i])/RADIUS);
+    n[i] = static_cast<int>(floor((Walker->node->at(i) - min[i])/RADIUS));
   }
   index = n[0] * N[1] * N[2] + n[1] * N[2] + n[2];
@@ -340 +340 @@
 {
   for (int i=0;i<NDIM;i++) {
-    n[i] = (int)floor((x->x[i] - min.x[i])/RADIUS);
+    n[i] = (int)floor((x->at(i) - min[i])/RADIUS);
     if (n[i] < 0)
       n[i] = 0;
@@ -356 +356 @@
   Vector center;  // center of the closest cell
   for (int i=0;i<NDIM;i++)
-    center.x[i] = min.x[i]+((double)n[i]+.5)*RADIUS;
+    center[i] = min[i]+((double)n[i]+.5)*RADIUS;
 
   int c[NDIM];
@@ -364 +364 @@
         // set up corner
         for (int i=0;i<NDIM;i++)
-          corner.x[i] = min.x[i]+RADIUS*((double)n[i]+c[i]);
+          corner[i] = min[i]+RADIUS*((double)n[i]+c[i]);
         // set up distance vector
-        Distance.CopyVector(x);
-        Distance.SubtractVector(&corner);
+        Distance = (*x) - corner;
         const double dist = Distance.NormSquared();
         // check whether distance is smaller
@@ -373 +372 @@
           distanceSquared = dist;
         // check whether distance vector goes inside or outside
-        tester.CopyVector(&center);
-        tester.SubtractVector(&corner);
-        if (tester.ScalarProduct(&Distance) < 0)
+        tester = center -corner;
+        if (tester.ScalarProduct(Distance) < 0)
           outside = false;
       }
@@ -408 +406 @@
       Walker = *Runner;
       //Log() << Verbose(1) << "Current neighbour is at " << *Walker->node << "." << endl;
-      if ((center->DistanceSquared(Walker->node) - radiusSquared) < MYEPSILON) {
+      if ((center->DistanceSquared(*Walker->node) - radiusSquared) < MYEPSILON) {
         TesselList->push_back(Walker);
       }