Changes in src/vector.cpp [ccf826:d4c9ae]

File:

• src/vector.cpp (modified) (5 diffs)

src/vector.cpp

@@ -213 +213 @@
 {
   Vector tmp;
-  tmp[0] = x[1]* y[2] - x[2]* y[1];
-  tmp[1] = x[2]* y[0] - x[0]* y[2];
-  tmp[2] = x[0]* y[1] - x[1]* y[0];
+  tmp[0] = x[1]* (y[2]) - x[2]* (y[1]);
+  tmp[1] = x[2]* (y[0]) - x[0]* (y[2]);
+  tmp[2] = x[0]* (y[1]) - x[1]* (y[0]);
   (*this) = tmp;
 };
@@ -232 +232 @@
   *this -= tmp;
 };
+
+/** Calculates the minimum distance vector of this vector to the plane.
+ * \param *out output stream for debugging
+ * \param *PlaneNormal normal of plane
+ * \param *PlaneOffset offset of plane
+ * \return distance to plane
+ * \return distance vector onto to plane
+ */
+Vector Vector::GetDistanceVectorToPlane(const Vector &PlaneNormal, const Vector &PlaneOffset) const
+{
+  Vector temp = (*this) - PlaneOffset;
+  temp.MakeNormalTo(PlaneNormal);
+  temp.Scale(-1.);
+  // then add connecting vector from plane to point
+  temp += (*this)-PlaneOffset;
+  double sign = temp.ScalarProduct(PlaneNormal);
+  if (fabs(sign) > MYEPSILON)
+    sign /= fabs(sign);
+  else
+    sign = 0.;
+
+  temp.Normalize();
+  temp.Scale(sign);
+  return temp;
+};
+
 
 /** Calculates the minimum distance of this vector to the plane.
@@ -525 +551 @@
   MatrixMultiplication(M);
 };
-
-std::pair<Vector,Vector> Vector::partition(const Vector &rhs) const{
-  double factor = ScalarProduct(rhs)/rhs.NormSquared();
-  Vector res= factor * rhs;
-  return make_pair(res,(*this)-res);
-}
-
-std::pair<pointset,Vector> Vector::partition(const pointset &points) const{
-  Vector helper = *this;
-  pointset res;
-  for(pointset::const_iterator iter=points.begin();iter!=points.end();++iter){
-    pair<Vector,Vector> currPart = helper.partition(*iter);
-    res.push_back(currPart.first);
-    helper = currPart.second;
-  }
-  return make_pair(res,helper);
-}
 
 /** Do a matrix multiplication.
@@ -602 +611 @@
 };
 
+/** Mirrors atom against a given plane.
+ * \param n[] normal vector of mirror plane.
+ */
+void Vector::Mirror(const Vector &n)
+{
+  double projection;
+  projection = ScalarProduct(n)/n.NormSquared();    // remove constancy from n (keep as logical one)
+  // withdraw projected vector twice from original one
+  for (int i=NDIM;i--;)
+    at(i) -= 2.*projection*n[i];
+};
+
 /** Calculates orthonormal vector to one given vectors.
  * Just subtracts the projection onto the given vector from this vector.
@@ -612 +633 @@
   bool result = false;
   double factor = y1.ScalarProduct(*this)/y1.NormSquared();
-  Vector x1 = factor * y1;
+  Vector x1;
+  x1 = factor * y1;
   SubtractVector(x1);
   for (int i=NDIM;i--;)