Changeset 478683 for molecuilder/src/tesselation.cpp

Timestamp:

Jan 26, 2010, 12:52:31 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

8d0b25, d34341

Parents:

551a58

Message:

GetDistanceToSurface() separated, filling now with water instead of boron, DissectMoleculeIntoConnectedSubgraphs() now working on list of molecules instead of single one.

• MoleculeListClass::DissectMoleculeIntoConnectedSubgraphs() so far was working on a single molecule (given by parameter) instead of the list already contained in the list of its class.
• Tesselation::GetDistanceSquaredToSurface() is split up into function of same name, which calls finds the closest triangle and calls Tesselation::GetDistanceSquaredToTriangle() which contains the former code.
• PeriodicCorrelationToSurface() was adapted to the above split.
• in tesselation.cpp lots of list<> and set<>s were replaced by the already present and appropriate define's.

• small verbosity changes in: MatrixContainer::ParseMatrix(), TesselPoint::TesselPoint(), TesselPoint::~TesselPoint(), PointCloud::PointCloud(), PointCloud::~PointCloud(), Tesselation::GuessStartingTriangle(), BondGraph::LoadBondLengthTable() (status of parsing gives appropriate message).

Signed-off-by: Frederik Heber <heber@…>

File:

• molecuilder/src/tesselation.cpp (modified) (12 diffs)

molecuilder/src/tesselation.cpp

@@ -939 +939 @@
 TesselPoint::TesselPoint()
 {
-  Info FunctionInfo(__func__);
+  //Info FunctionInfo(__func__);
   node = NULL;
   nr = -1;
@@ -949 +949 @@
 TesselPoint::~TesselPoint()
 {
-  Info FunctionInfo(__func__);
+  //Info FunctionInfo(__func__);
 };
 
@@ -976 +976 @@
 PointCloud::PointCloud()
 {
-        Info FunctionInfo(__func__);
+        //Info FunctionInfo(__func__);
 };
 
@@ -983 +983 @@
 PointCloud::~PointCloud()
 {
-        Info FunctionInfo(__func__);
+        //Info FunctionInfo(__func__);
 };
 
@@ -1174 +1174 @@
  * \param PointsOnBoundary set of boundary points defining the convex envelope of the cluster
  */
-void
-Tesselation::GuessStartingTriangle()
+void Tesselation::GuessStartingTriangle()
 {
         Info FunctionInfo(__func__);
@@ -3378 +3377 @@
  * @param *LC LinkedCell structure
  *
- * @return >0 if outside, ==0 if on surface, <0 if inside (Note that distance can be at most LinkedCell::RADIUS.)
- */
-double Tesselation::GetDistanceSquaredToSurface(const Vector &Point, const LinkedCell* const LC) const
+ * @return >0 if outside, ==0 if on surface, <0 if inside
+ */
+double Tesselation::GetDistanceSquaredToTriangle(const Vector &Point, const BoundaryTriangleSet* const triangle) const
 {
   Info FunctionInfo(__func__);
-  class BoundaryTriangleSet *result = FindClosestTriangleToVector(&Point, LC);
   Vector Center;
   Vector helper;
@@ -3390 +3388 @@
   double distance = 0.;
 
-  if (result == NULL) {// is boundary point or only point in point cloud?
-    Log() << Verbose(1) << Point << " is the only point in vicinity." << endl;
-    return LC->RADIUS;
+  if (triangle == NULL) {// is boundary point or only point in point cloud?
+    Log() << Verbose(1) << "No triangle given!" << endl;
+    return -1.;
   } else {
-    Log() << Verbose(1) << "INFO: Closest triangle found is " << *result << " with normal vector " << result->NormalVector << "." << endl;
-  }
-
-  result->GetCenter(&Center);
+    Log() << Verbose(1) << "INFO: Closest triangle found is " << *triangle << " with normal vector " << triangle->NormalVector << "." << endl;
+  }
+
+  triangle->GetCenter(&Center);
   Log() << Verbose(2) << "INFO: Central point of the triangle is " << Center << "." << endl;
   DistanceToCenter.CopyVector(&Center);
@@ -3404 +3402 @@
 
   // check whether we are on boundary
-  if (fabs(DistanceToCenter.ScalarProduct(&result->NormalVector)) < MYEPSILON) {
+  if (fabs(DistanceToCenter.ScalarProduct(&triangle->NormalVector)) < MYEPSILON) {
     // calculate whether inside of triangle
     DistanceToCenter.CopyVector(&Point);
     Center.CopyVector(&Point);
-    Center.SubtractVector(&result->NormalVector); // points towards MolCenter
-    DistanceToCenter.AddVector(&result->NormalVector); // points outside
+    Center.SubtractVector(&triangle->NormalVector); // points towards MolCenter
+    DistanceToCenter.AddVector(&triangle->NormalVector); // points outside
     Log() << Verbose(1) << "INFO: Calling Intersection with " << Center << " and " << DistanceToCenter << "." << endl;
-    if (result->GetIntersectionInsideTriangle(&Center, &DistanceToCenter, &Intersection)) {
+    if (triangle->GetIntersectionInsideTriangle(&Center, &DistanceToCenter, &Intersection)) {
       Log() << Verbose(1) << Point << " is inner point: sufficiently close to boundary, " << Intersection << "." << endl;
       return 0.;
@@ -3420 +3418 @@
   } else {
     // calculate smallest distance
-    distance = result->GetClosestPointInsideTriangle(&Point, &Intersection);
+    distance = triangle->GetClosestPointInsideTriangle(&Point, &Intersection);
     Log() << Verbose(1) << "Closest point on triangle is " << Intersection << "." << endl;
-    distance = Min(distance, (LC->RADIUS*LC->RADIUS));
 
     // then check direction to boundary
-    if (DistanceToCenter.ScalarProduct(&result->NormalVector) > MYEPSILON) {
+    if (DistanceToCenter.ScalarProduct(&triangle->NormalVector) > MYEPSILON) {
       Log() << Verbose(1) << Point << " is an inner point, " << distance << " below surface." << endl;
       return -distance;
@@ -3433 +3430 @@
     }
   }
+};
+
+/** Calculates distance to a tesselated surface.
+ * Combines \sa FindClosestTrianglesToVector() and \sa GetDistanceSquaredToTriangle().
+ * \param &Point point to calculate distance from
+ * \param *LC needed for finding closest points fast
+ * \return distance squared to closest point on surface
+ */
+double Tesselation::GetDistanceSquaredToSurface(const Vector &Point, const LinkedCell* const LC) const
+{
+  BoundaryTriangleSet *triangle = FindClosestTriangleToVector(&Point, LC);
+  const double distance = GetDistanceSquaredToTriangle(Point, triangle);
+  return Min(distance, LC->RADIUS);
 };
 
@@ -3695 +3705 @@
  * @return list of the all points linked to the provided one
  */
-list< TesselPointList *> * Tesselation::GetPathsOfConnectedPoints(const TesselPoint* const Point) const
+ListOfTesselPointList * Tesselation::GetPathsOfConnectedPoints(const TesselPoint* const Point) const
 {
         Info FunctionInfo(__func__);
@@ -3811 +3821 @@
  * @return list of the closed paths
  */
-list<TesselPointList *> * Tesselation::GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const
+ListOfTesselPointList * Tesselation::GetClosedPathsOfConnectedPoints(const TesselPoint* const Point) const
 {
         Info FunctionInfo(__func__);