Changeset 8afe31 for molecuilder/src/vector.cpp

Timestamp:

Oct 5, 2009, 4:05:53 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

58808e

Parents:

e1f6d7 (diff), bf497f (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' into ConvexHull

Conflicts:

.gitignore
molecuilder/src/Makefile.am
molecuilder/src/atom.cpp
molecuilder/src/tesselation.cpp

no serious overlaps, just a free Frees that were not present in ConcaveHull were MemoryAllocator class was added.

File:

• molecuilder/src/vector.cpp (modified) (5 diffs)

molecuilder/src/vector.cpp

@@ -8 +8 @@
 #include "defs.hpp"
 #include "helpers.hpp"
+#include "memoryallocator.hpp"
 #include "leastsquaremin.hpp"
 #include "vector.hpp"
@@ -473 +474 @@
 };
 
-/** Rotates the vector around the axis given by \a *axis by an angle of \a alpha.
+/** Rotates the vector relative to the origin around the axis given by \a *axis by an angle of \a alpha.
  * \param *axis rotation axis
  * \param alpha rotation angle in radian
@@ -484 +485 @@
   a.ProjectOntoPlane(axis);
   // construct normal vector
-  y.MakeNormalVector(axis,this);
+  bool rotatable = y.MakeNormalVector(axis,&a);
+  // The normal vector cannot be created if there is linar dependency.
+  // Then the vector to rotate is on the axis and any rotation leads to the vector itself.
+  if (!rotatable) {
+    return;
+  }
   y.Scale(Norm());
   // scale normal vector by sine and this vector by cosine
   y.Scale(sin(alpha));
-  Scale(cos(alpha));
+  a.Scale(cos(alpha));
+  CopyVector(Projection(axis));
   // add scaled normal vector onto this vector
   AddVector(&y);
@@ -674 +681 @@
 double * Vector::InverseMatrix(double *A)
 {
-  double *B = (double *) Malloc(sizeof(double)*NDIM*NDIM, "Vector::InverseMatrix: *B");
+  double *B = Malloc<double>(NDIM * NDIM, "Vector::InverseMatrix: *B");
   double detA = RDET3(A);
   double detAReci;
@@ -1221 +1228 @@
   return true;
 };
+
+/**
+ * Checks whether this vector is within the parallelepiped defined by the given three vectors and
+ * their offset.
+ *
+ * @param offest for the origin of the parallelepiped
+ * @param three vectors forming the matrix that defines the shape of the parallelpiped
+ */
+bool Vector::IsInParallelepiped(Vector offset, double *parallelepiped)
+{
+  Vector a;
+  a.CopyVector(this);
+  a.SubtractVector(&offset);
+  a.InverseMatrixMultiplication(parallelepiped);
+  bool isInside = true;
+
+  for (int i=NDIM;i--;)
+    isInside = isInside && ((a.x[i] <= 1) && (a.x[i] >= 0));
+
+  return isInside;
+}