Changeset 1f591b for molecuilder/src/ellipsoid.cpp

Timestamp:

Apr 13, 2010, 1:22:42 PM (16 years ago)

Author:

Tillmann Crueger <crueger@…>

Children:

e7ea64

Parents:

0f55b2

Message:

Prepared interface of Vector Class for transition to VectorComposites

File:

• molecuilder/src/ellipsoid.cpp (modified) (7 diffs)

molecuilder/src/ellipsoid.cpp

@@ -42 +42 @@
 
   // 1. translate coordinate system so that ellipsoid center is in origin
-  helper.CopyVector(&x);
-  helper.SubtractVector(&EllipsoidCenter);
-  RefPoint.CopyVector(&helper);
+  RefPoint = helper = x - EllipsoidCenter;
   //Log() << Verbose(4) << "Translated given point is at " << RefPoint << "." << endl;
 
@@ -86 +84 @@
 
   // 5. determine distance between backtransformed point and x
-  distance = RefPoint.DistanceSquared(&helper);
+  distance = RefPoint.DistanceSquared(helper);
   //Log() << Verbose(4) << "Squared distance between intersection and RefPoint is " << distance << "." << endl;
 
@@ -304 +302 @@
                 Candidate = (*Runner);
                 Log() << Verbose(2) << "Current picked node is " << **Runner << " with index " << index << "." << endl;
-                x[PointsPicked++].CopyVector(Candidate->node);    // we have one more atom picked
+                x[PointsPicked++] = (*Candidate->node);    // we have one more atom picked
                 current++;    // next pre-picked atom
               }
@@ -350 +348 @@
       //Log() << Verbose(3) << "Current node is " << *Runner->second->node << " with " << value << " ... " << threshold << ": ";
       if (value > threshold) {
-        x[PointsPicked].CopyVector(Runner->second->node->node);
+        x[PointsPicked] = (*Runner->second->node->node);
         PointsPicked++;
         //Log() << Verbose(0) << "IN." << endl;
@@ -387 +385 @@
   Center.Zero();
   for (PointMap::iterator Runner = T->PointsOnBoundary.begin(); Runner != T->PointsOnBoundary.end(); Runner++)
-    Center.AddVector(Runner->second->node->node);
+    Center += (*Runner->second->node->node);
   Center.Scale(1./T->PointsOnBoundaryCount);
   Log() << Verbose(1) << "Center is at " << Center << "." << endl;
@@ -405 +403 @@
     // calculate some sensible starting values for parameter fit
     MaxDistance = 0.;
-    MinDistance = x[0].ScalarProduct(&x[0]);
+    MinDistance = x[0].ScalarProduct(x[0]);
     for (int i=0;i<N;i++) {
-      distance = x[i].ScalarProduct(&x[i]);
+      distance = x[i].ScalarProduct(x[i]);
       if (distance > MaxDistance)
         MaxDistance = distance;
@@ -414 +412 @@
     }
     //Log() << Verbose(2) << "MinDistance " << MinDistance << ", MaxDistance " << MaxDistance << "." << endl;
-    EllipsoidCenter.CopyVector(&Center);  // use Center of Gravity as initial center of ellipsoid
+    EllipsoidCenter = Center;  // use Center of Gravity as initial center of ellipsoid
     for (int i=0;i<3;i++)
       EllipsoidAngle[i] = 0.;