Changeset a9b2a0a for molecuilder/src/boundary.cpp

Timestamp:

Oct 27, 2009, 4:11:22 PM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

069034

Parents:

55a71b

Message:

Huge refactoring to make const what is const (ticket #38), continued.

• too many changes because of too many cross-references to be able to list them up here.
• NOTE that "make check" runs fine and did catch several error.
• note that we had to use const_iterator several times when the map, ... was declared const.
• at times we changed an allocated LinkedCell LCList(...) into

const LinkedCell *LCList;
LCList = new LinkedCell(...);

• also mutable (see ticket #5) was used, e.g. for molecule::InternalPointer (PointCloud changes are allowed, because they are just accounting).

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

File:

• molecuilder/src/boundary.cpp (modified) (45 diffs)

molecuilder/src/boundary.cpp

@@ -26 +26 @@
  * \param *BoundaryPoints NDIM set of boundary points defining the convex envelope on each projected plane
  * \param *mol molecule structure representing the cluster
+ * \param *&TesselStruct Tesselation structure with triangles
  * \param IsAngstroem whether we have angstroem or atomic units
  * \return NDIM array of the diameters
  */
-double *GetDiametersOfCluster(ofstream *out, Boundaries *BoundaryPtr, molecule *mol, bool IsAngstroem)
+double *GetDiametersOfCluster(ofstream *out, const Boundaries *BoundaryPtr, const molecule *mol, Tesselation *&TesselStruct, const bool IsAngstroem)
 {
   // get points on boundary of NULL was given as parameter
   bool BoundaryFreeFlag = false;
-  Boundaries *BoundaryPoints = BoundaryPtr;
   double OldComponent = 0.;
   double tmp = 0.;
@@ -42 +42 @@
   int component = 0;
   int Othercomponent = 0;
-  Boundaries::iterator Neighbour;
-  Boundaries::iterator OtherNeighbour;
+  Boundaries::const_iterator Neighbour;
+  Boundaries::const_iterator OtherNeighbour;
   double *GreatestDiameter = new double[NDIM];
 
-  if (BoundaryPoints == NULL) {
+  const Boundaries *BoundaryPoints;
+  if (BoundaryPtr == NULL) {
     BoundaryFreeFlag = true;
-    BoundaryPoints = GetBoundaryPoints(out, mol);
+    BoundaryPoints = GetBoundaryPoints(out, mol, TesselStruct);
   } else {
+    BoundaryPoints = BoundaryPtr;
     *out << Verbose(1) << "Using given boundary points set." << endl;
   }
@@ -63 +65 @@
           Othercomponent = (axis + 1 + ((j + 1) & 1)) % NDIM;
           //*out << Verbose(1) << "Current component is " << component << ", Othercomponent is " << Othercomponent << "." << endl;
-          for (Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner
-              != BoundaryPoints[axis].end(); runner++)
-            {
+          for (Boundaries::const_iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++) {
               //*out << Verbose(2) << "Current runner is " << *(runner->second.second) << "." << endl;
               // seek for the neighbours pair where the Othercomponent sign flips
@@ -74 +74 @@
               DistanceVector.CopyVector(&runner->second.second->x);
               DistanceVector.SubtractVector(&Neighbour->second.second->x);
-              do
-                { // seek for neighbour pair where it flips
+              do { // seek for neighbour pair where it flips
                   OldComponent = DistanceVector.x[Othercomponent];
                   Neighbour++;
@@ -83 +82 @@
                   DistanceVector.SubtractVector(&Neighbour->second.second->x);
                   //*out << Verbose(3) << "OldComponent is " << OldComponent << ", new one is " << DistanceVector.x[Othercomponent] << "." << endl;
-                }
-              while ((runner != Neighbour) && (fabs(OldComponent / fabs(
+                } while ((runner != Neighbour) && (fabs(OldComponent / fabs(
                   OldComponent) - DistanceVector.x[Othercomponent] / fabs(
                   DistanceVector.x[Othercomponent])) < MYEPSILON)); // as long as sign does not flip
-              if (runner != Neighbour)
-                {
+              if (runner != Neighbour) {
                   OtherNeighbour = Neighbour;
                   if (OtherNeighbour == BoundaryPoints[axis].begin()) // make it wrap around
@@ -133 +130 @@
  * \param *out output stream for debugging
  * \param *mol molecule structure representing the cluster
- */
-Boundaries *GetBoundaryPoints(ofstream *out, molecule *mol)
+ * \param *&TesselStruct pointer to Tesselation structure
+ */
+Boundaries *GetBoundaryPoints(ofstream *out, const molecule *mol, Tesselation *&TesselStruct)
 {
   atom *Walker = NULL;
@@ -148 +146 @@
   Vector ProjectedVector;
   Boundaries *BoundaryPoints = new Boundaries[NDIM]; // first is alpha, second is (r, nr)
-  double radius = 0.;
   double angle = 0.;
 
@@ -172 +169 @@
 
       // correct for negative side
-      radius = ProjectedVector.NormSquared();
+      const double radius = ProjectedVector.NormSquared();
       if (fabs(radius) > MYEPSILON)
         angle = ProjectedVector.Angle(&AngleReferenceVector);
@@ -188 +185 @@
         *out << Verbose(2) << "Present vector: " << *BoundaryTestPair.first->second.second << endl;
         *out << Verbose(2) << "New vector: " << *Walker << endl;
-        double tmp = ProjectedVector.NormSquared();
-        if ((tmp - BoundaryTestPair.first->second.first) > MYEPSILON) {
-          BoundaryTestPair.first->second.first = tmp;
+        const double ProjectedVectorNorm = ProjectedVector.NormSquared();
+        if ((ProjectedVectorNorm - BoundaryTestPair.first->second.first) > MYEPSILON) {
+          BoundaryTestPair.first->second.first = ProjectedVectorNorm;
           BoundaryTestPair.first->second.second = Walker;
-          *out << Verbose(2) << "Keeping new vector due to larger projected distance " << tmp << "." << endl;
-        } else if (fabs(tmp - BoundaryTestPair.first->second.first) < MYEPSILON) {
+          *out << Verbose(2) << "Keeping new vector due to larger projected distance " << ProjectedVectorNorm << "." << endl;
+        } else if (fabs(ProjectedVectorNorm - BoundaryTestPair.first->second.first) < MYEPSILON) {
           helper.CopyVector(&Walker->x);
           helper.SubtractVector(MolCenter);
-          tmp = helper.NormSquared();
+          const double oldhelperNorm = helper.NormSquared();
           helper.CopyVector(&BoundaryTestPair.first->second.second->x);
           helper.SubtractVector(MolCenter);
-          if (helper.NormSquared() < tmp) {
+          if (helper.NormSquared() < oldhelperNorm) {
             BoundaryTestPair.first->second.second = Walker;
             *out << Verbose(2) << "Keeping new vector due to larger distance to molecule center " << helper.NormSquared() << "." << endl;
           } else {
-            *out << Verbose(2) << "Keeping present vector due to larger distance to molecule center " << tmp << "." << endl;
+            *out << Verbose(2) << "Keeping present vector due to larger distance to molecule center " << oldhelperNorm << "." << endl;
           }
         } else {
-          *out << Verbose(2) << "Keeping present vector due to larger projected distance " << tmp << "." << endl;
+          *out << Verbose(2) << "Keeping present vector due to larger projected distance " << ProjectedVectorNorm << "." << endl;
         }
       }
@@ -305 +302 @@
 /** Tesselates the convex boundary by finding all boundary points.
  * \param *out output stream for debugging
- * \param *mol molecule structure with Atom's and Bond's
+ * \param *mol molecule structure with Atom's and Bond's.
  * \param *TesselStruct Tesselation filled with points, lines and triangles on boundary on return
  * \param *LCList atoms in LinkedCell list
@@ -311 +308 @@
  * \return *TesselStruct is filled with convex boundary and tesselation is stored under \a *filename.
  */
-void FindConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LCList, const char *filename)
+void FindConvexBorder(ofstream *out, const molecule* mol, Tesselation *&TesselStruct, const LinkedCell *LCList, const char *filename)
 {
   bool BoundaryFreeFlag = false;
@@ -318 +315 @@
   cout << Verbose(1) << "Begin of FindConvexBorder" << endl;
 
-  if (mol->TesselStruct != NULL) // free if allocated
-    delete(mol->TesselStruct);
-  mol->TesselStruct = new class Tesselation;
+  if (TesselStruct != NULL) // free if allocated
+    delete(TesselStruct);
+  TesselStruct = new class Tesselation;
 
   // 1. Find all points on the boundary
   if (BoundaryPoints == NULL) {
       BoundaryFreeFlag = true;
-      BoundaryPoints = GetBoundaryPoints(out, mol);
+      BoundaryPoints = GetBoundaryPoints(out, mol, TesselStruct);
   } else {
       *out << Verbose(1) << "Using given boundary points set." << endl;
@@ -348 +345 @@
   for (int axis = 0; axis < NDIM; axis++)
     for (Boundaries::iterator runner = BoundaryPoints[axis].begin(); runner != BoundaryPoints[axis].end(); runner++)
-        if (!mol->TesselStruct->AddBoundaryPoint(runner->second.second, 0))
+        if (!TesselStruct->AddBoundaryPoint(runner->second.second, 0))
           *out << Verbose(3) << "WARNING: Point " << *(runner->second.second) << " is already present!" << endl;
 
-  *out << Verbose(2) << "I found " << mol->TesselStruct->PointsOnBoundaryCount << " points on the convex boundary." << endl;
+  *out << Verbose(2) << "I found " << TesselStruct->PointsOnBoundaryCount << " points on the convex boundary." << endl;
   // now we have the whole set of edge points in the BoundaryList
 
@@ -362 +359 @@
 
   // 3a. guess starting triangle
-  mol->TesselStruct->GuessStartingTriangle(out);
+  TesselStruct->GuessStartingTriangle(out);
 
   // 3b. go through all lines, that are not yet part of two triangles (only of one so far)
-  mol->TesselStruct->TesselateOnBoundary(out, mol);
+  TesselStruct->TesselateOnBoundary(out, mol);
 
   // 3c. check whether all atoms lay inside the boundary, if not, add to boundary points, segment triangle into three with the new point
-  if (!mol->TesselStruct->InsertStraddlingPoints(out, mol, LCList))
+  if (!TesselStruct->InsertStraddlingPoints(out, mol, LCList))
     *out << Verbose(1) << "Insertion of straddling points failed!" << endl;
 
-  *out << Verbose(2) << "I created " << mol->TesselStruct->TrianglesOnBoundary.size() << " intermediate triangles with " << mol->TesselStruct->LinesOnBoundary.size() << " lines and " << mol->TesselStruct->PointsOnBoundary.size() << " points." << endl;
+  *out << Verbose(2) << "I created " << TesselStruct->TrianglesOnBoundary.size() << " intermediate triangles with " << TesselStruct->LinesOnBoundary.size() << " lines and " << TesselStruct->PointsOnBoundary.size() << " points." << endl;
 
   // 4. Store triangles in tecplot file
@@ -380 +377 @@
       OutputName.append(TecplotSuffix);
       ofstream *tecplot = new ofstream(OutputName.c_str());
-      WriteTecplotFile(out, tecplot, mol->TesselStruct, mol, 0);
+      WriteTecplotFile(out, tecplot, TesselStruct, mol, 0);
       tecplot->close();
       delete(tecplot);
@@ -389 +386 @@
       OutputName.append(Raster3DSuffix);
       ofstream *rasterplot = new ofstream(OutputName.c_str());
-      WriteRaster3dFile(out, rasterplot, mol->TesselStruct, mol);
+      WriteRaster3dFile(out, rasterplot, TesselStruct, mol);
       rasterplot->close();
       delete(rasterplot);
@@ -400 +397 @@
   do {
     AllConvex = true;
-    for (LineMap::iterator LineRunner = mol->TesselStruct->LinesOnBoundary.begin(); LineRunner != mol->TesselStruct->LinesOnBoundary.end(); LineRunner++) {
+    for (LineMap::iterator LineRunner = TesselStruct->LinesOnBoundary.begin(); LineRunner != TesselStruct->LinesOnBoundary.end(); LineRunner++) {
       line = LineRunner->second;
       *out << Verbose(1) << "INFO: Current line is " << *line << "." << endl;
@@ -407 +404 @@
 
         // flip the line
-        if (mol->TesselStruct->PickFarthestofTwoBaselines(out, line) == 0.)
+        if (TesselStruct->PickFarthestofTwoBaselines(out, line) == 0.)
           *out << Verbose(1) << "ERROR: Correction of concave baselines failed!" << endl;
         else {
-          mol->TesselStruct->FlipBaseline(out, line);
+          TesselStruct->FlipBaseline(out, line);
           *out << Verbose(1) << "INFO: Correction of concave baselines worked." << endl;
         }
@@ -418 +415 @@
 
   // 3e. we need another correction here, for TesselPoints that are below the surface (i.e. have an odd number of concave triangles surrounding it)
-//  if (!mol->TesselStruct->CorrectConcaveTesselPoints(out))
+//  if (!TesselStruct->CorrectConcaveTesselPoints(out))
 //    *out << Verbose(1) << "Correction of concave tesselpoints failed!" << endl;
 
-  *out << Verbose(2) << "I created " << mol->TesselStruct->TrianglesOnBoundary.size() << " triangles with " << mol->TesselStruct->LinesOnBoundary.size() << " lines and " << mol->TesselStruct->PointsOnBoundary.size() << " points." << endl;
+  *out << Verbose(2) << "I created " << TesselStruct->TrianglesOnBoundary.size() << " triangles with " << TesselStruct->LinesOnBoundary.size() << " lines and " << TesselStruct->PointsOnBoundary.size() << " points." << endl;
 
   // 4. Store triangles in tecplot file
@@ -429 +426 @@
       OutputName.append(TecplotSuffix);
       ofstream *tecplot = new ofstream(OutputName.c_str());
-      WriteTecplotFile(out, tecplot, mol->TesselStruct, mol, 0);
+      WriteTecplotFile(out, tecplot, TesselStruct, mol, 0);
       tecplot->close();
       delete(tecplot);
@@ -437 +434 @@
       OutputName.append(Raster3DSuffix);
       ofstream *rasterplot = new ofstream(OutputName.c_str());
-      WriteRaster3dFile(out, rasterplot, mol->TesselStruct, mol);
+      WriteRaster3dFile(out, rasterplot, TesselStruct, mol);
       rasterplot->close();
       delete(rasterplot);
@@ -458 +455 @@
  * \return true - all removed, false - something went wrong
  */
-bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename)
+bool RemoveAllBoundaryPoints(ofstream *out, class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename)
 {
   int i=0;
@@ -481 +478 @@
     // store envelope
     sprintf(number, "-%04d", i++);
-    StoreTrianglesinFile(out, mol, filename, number);
+    StoreTrianglesinFile(out, mol, (const Tesselation *&)TesselStruct, filename, number);
   }
 
@@ -511 +508 @@
  * \return volume difference between the non- and the created convex envelope
  */
-double ConvexizeNonconvexEnvelope(ofstream *out, class Tesselation *TesselStruct, molecule *mol, char *filename)
+double ConvexizeNonconvexEnvelope(ofstream *out, class Tesselation *&TesselStruct, const molecule * const mol, const char * const filename)
 {
   double volume = 0;
@@ -539 +536 @@
     sprintf(dummy, "-first-%d", run);
     //CalculateConcavityPerBoundaryPoint(out, TesselStruct);
-    StoreTrianglesinFile(out, mol, filename, dummy);
+    StoreTrianglesinFile(out, mol, (const Tesselation *&)TesselStruct, filename, dummy);
 
     PointRunner = TesselStruct->PointsOnBoundary.begin();
@@ -555 +552 @@
           volume += TesselStruct->RemovePointFromTesselatedSurface(out, point);
           sprintf(dummy, "-first-%d", ++run);
-          StoreTrianglesinFile(out, mol, filename, dummy);
+          StoreTrianglesinFile(out, mol, (const Tesselation *&)TesselStruct, filename, dummy);
           Concavity = true;
           break;
@@ -565 +562 @@
     sprintf(dummy, "-second-%d", run);
     //CalculateConcavityPerBoundaryPoint(out, TesselStruct);
-    StoreTrianglesinFile(out, mol, filename, dummy);
+    StoreTrianglesinFile(out, mol, (const Tesselation *&)TesselStruct, filename, dummy);
 
     // second step: PickFarthestofTwoBaselines
@@ -579 +576 @@
         volume += tmp;
         if (tmp != 0.) {
-          mol->TesselStruct->FlipBaseline(out, line);
+          TesselStruct->FlipBaseline(out, line);
           Concavity = true;
         }
@@ -611 +608 @@
 
   CalculateConcavityPerBoundaryPoint(out, TesselStruct);
-  StoreTrianglesinFile(out, mol, filename, "");
+  StoreTrianglesinFile(out, mol, (const Tesselation *&)TesselStruct, filename, "");
 
   // end
@@ -668 +665 @@
  * \param *out output stream for debugging
  * \param *mol molecule with atoms and bonds
+ * \param *&TesselStruct Tesselation with boundary triangles
  * \param *filename prefix of filename
  * \param *extraSuffix intermediate suffix
  */
-void StoreTrianglesinFile(ofstream *out, molecule *mol, const char *filename, const char *extraSuffix)
+void StoreTrianglesinFile(ofstream *out, const molecule * const mol, const Tesselation *&TesselStruct, const char *filename, const char *extraSuffix)
 {
   // 4. Store triangles in tecplot file
@@ -680 +678 @@
       OutputName.append(TecplotSuffix);
       ofstream *tecplot = new ofstream(OutputName.c_str());
-      WriteTecplotFile(out, tecplot, mol->TesselStruct, mol, 0);
+      WriteTecplotFile(out, tecplot, TesselStruct, mol, 0);
       tecplot->close();
       delete(tecplot);
@@ -689 +687 @@
       OutputName.append(Raster3DSuffix);
       ofstream *rasterplot = new ofstream(OutputName.c_str());
-      WriteRaster3dFile(out, rasterplot, mol->TesselStruct, mol);
+      WriteRaster3dFile(out, rasterplot, TesselStruct, mol);
       rasterplot->close();
       delete(rasterplot);
@@ -701 +699 @@
  * \param *configuration needed for path to store convex envelope file
  * \param *mol molecule structure representing the cluster
+ * \param *&TesselStruct Tesselation structure with triangles on return
  * \param ClusterVolume guesstimated cluster volume, if equal 0 we used VolumeOfConvexEnvelope() instead.
  * \param celldensity desired average density in final cell
@@ -722 +721 @@
 
   IsAngstroem = configuration->GetIsAngstroem();
-  GreatestDiameter = GetDiametersOfCluster(out, BoundaryPoints, mol, IsAngstroem);
-  BoundaryPoints = GetBoundaryPoints(out, mol);
+  GreatestDiameter = GetDiametersOfCluster(out, BoundaryPoints, mol, TesselStruct, IsAngstroem);
+  BoundaryPoints = GetBoundaryPoints(out, mol, TesselStruct);
   LinkedCell LCList(mol, 10.);
-  FindConvexBorder(out, mol, &LCList, NULL);
+  FindConvexBorder(out, mol, TesselStruct, &LCList, NULL);
 
   // some preparations beforehand
@@ -821 +820 @@
   LinkedCell *LCList[List->ListOfMolecules.size()];
   double phi[NDIM];
+  class Tesselation *TesselStruct[List->ListOfMolecules.size()];
 
   *out << Verbose(0) << "Begin of FillBoxWithMolecule" << endl;
@@ -828 +828 @@
     *out << Verbose(1) << "Pre-creating linked cell lists for molecule " << *ListRunner << "." << endl;
     LCList[i] = new LinkedCell((*ListRunner), 5.); // get linked cell list
-    if ((*ListRunner)->TesselStruct == NULL) {
+    if (TesselStruct[i] == NULL) {
       *out << Verbose(1) << "Pre-creating tesselation for molecule " << *ListRunner << "." << endl;
-      FindNonConvexBorder((ofstream *)&cout, (*ListRunner), LCList[i], 5., NULL);
+      FindNonConvexBorder((ofstream *)&cout, (*ListRunner), TesselStruct[i], (const LinkedCell *&)LCList[i], 5., NULL);
     }
     i++;
@@ -868 +868 @@
         for (MoleculeList::iterator ListRunner = List->ListOfMolecules.begin(); ListRunner != List->ListOfMolecules.end(); ListRunner++) {
           // get linked cell list
-          if ((*ListRunner)->TesselStruct == NULL) {
+          if (TesselStruct[i] == NULL) {
             *out << Verbose(1) << "ERROR: TesselStruct of " << (*ListRunner) << " is NULL. Didn't we pre-create it?" << endl;
             FillIt = false;
-          } else
-            FillIt = FillIt && (!(*ListRunner)->TesselStruct->IsInnerPoint(out, CurrentPosition, LCList[i++]));
+          } else {
+            FillIt = FillIt && (!TesselStruct[i]->IsInnerPoint(out, CurrentPosition, LCList[i]));
+            i++;
+          }
         }
 
@@ -947 +949 @@
  * \param *out output stream for debugging
  * \param *mol molecule structure with Atom's and Bond's
- * \param *Tess Tesselation filled with points, lines and triangles on boundary on return
- * \param *LCList atoms in LinkedCell list
+ * \param *&TesselStruct Tesselation filled with points, lines and triangles on boundary on return
+ * \param *&LCList atoms in LinkedCell list
  * \param RADIUS radius of the virtual sphere
  * \param *filename filename prefix for output of vertex data
  */
-void FindNonConvexBorder(ofstream *out, molecule* mol, class LinkedCell *LCList, const double RADIUS, const char *filename = NULL)
+void FindNonConvexBorder(ofstream *out, const molecule* const mol, Tesselation *&TesselStruct, const LinkedCell *&LCList, const double RADIUS, const char *filename = NULL)
 {
   bool freeLC = false;
@@ -961 +963 @@
 
   *out << Verbose(1) << "Entering search for non convex hull. " << endl;
-  if (mol->TesselStruct == NULL) {
+  if (TesselStruct == NULL) {
     *out << Verbose(1) << "Allocating Tesselation struct ..." << endl;
-    mol->TesselStruct = new Tesselation;
+    TesselStruct= new Tesselation;
   } else {
-    delete(mol->TesselStruct);
+    delete(TesselStruct);
     *out << Verbose(1) << "Re-Allocating Tesselation struct ..." << endl;
-    mol->TesselStruct = new Tesselation;
+    TesselStruct = new Tesselation;
   }
 
@@ -979 +981 @@
 
   // 1. get starting triangle
-  mol->TesselStruct->FindStartingTriangle(out, RADIUS, LCList);
+  TesselStruct->FindStartingTriangle(out, RADIUS, LCList);
 
   // 2. expand from there
-  baseline = mol->TesselStruct->LinesOnBoundary.begin();
+  baseline = TesselStruct->LinesOnBoundary.begin();
   baseline++; // skip first line
-  while ((baseline != mol->TesselStruct->LinesOnBoundary.end()) || (OneLoopWithoutSuccessFlag)) {
+  while ((baseline != TesselStruct->LinesOnBoundary.end()) || (OneLoopWithoutSuccessFlag)) {
     if (baseline->second->triangles.size() == 1) {
       // 3. find next triangle
-      TesselationFailFlag = mol->TesselStruct->FindNextSuitableTriangle(out, *(baseline->second), *(((baseline->second->triangles.begin()))->second), RADIUS, LCList); //the line is there, so there is a triangle, but only one.
+      TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(out, *(baseline->second), *(((baseline->second->triangles.begin()))->second), RADIUS, LCList); //the line is there, so there is a triangle, but only one.
       OneLoopWithoutSuccessFlag = OneLoopWithoutSuccessFlag || TesselationFailFlag;
       if (!TesselationFailFlag)
@@ -994 +996 @@
       // write temporary envelope
       if (filename != NULL) {
-        if ((DoSingleStepOutput && ((mol->TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
-          mol->TesselStruct->Output(out, filename, mol);
+        if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
+          TesselStruct->Output(out, filename, mol);
         }
       }
-      baseline = mol->TesselStruct->LinesOnBoundary.end();
+      baseline = TesselStruct->LinesOnBoundary.end();
       *out << Verbose(2) << "Baseline set to end." << endl;
     } else {
@@ -1006 +1008 @@
     }
 
-    if ((baseline == mol->TesselStruct->LinesOnBoundary.end()) && (OneLoopWithoutSuccessFlag)) {
-      baseline = mol->TesselStruct->LinesOnBoundary.begin();   // restart if we reach end due to newly inserted lines
+    if ((baseline == TesselStruct->LinesOnBoundary.end()) && (OneLoopWithoutSuccessFlag)) {
+      baseline = TesselStruct->LinesOnBoundary.begin();   // restart if we reach end due to newly inserted lines
       OneLoopWithoutSuccessFlag = false;
     }
@@ -1013 +1015 @@
   }
   // check envelope for consistency
-  CheckListOfBaselines(out, mol->TesselStruct);
+  CheckListOfBaselines(out, TesselStruct);
 
   // look whether all points are inside of the convex envelope, otherwise add them via degenerated triangles
-  //mol->TesselStruct->InsertStraddlingPoints(out, mol, LCList);
+  //->InsertStraddlingPoints(out, mol, LCList);
 //  mol->GoToFirst();
 //  class TesselPoint *Runner = NULL;
@@ -1022 +1024 @@
 //    Runner = mol->GetPoint();
 //    *out << Verbose(1) << "Checking on " << Runner->Name << " ... " << endl;
-//    if (!mol->TesselStruct->IsInnerPoint(out, Runner, LCList)) {
+//    if (!->IsInnerPoint(out, Runner, LCList)) {
 //      *out << Verbose(2) << Runner->Name << " is outside of envelope, adding via degenerated triangles." << endl;
-//      mol->TesselStruct->AddBoundaryPointByDegeneratedTriangle(out, Runner, LCList);
+//      ->AddBoundaryPointByDegeneratedTriangle(out, Runner, LCList);
 //    } else {
 //      *out << Verbose(2) << Runner->Name << " is inside of or on envelope." << endl;
@@ -1032 +1034 @@
 
   // Purges surplus triangles.
-  mol->TesselStruct->RemoveDegeneratedTriangles();
+  TesselStruct->RemoveDegeneratedTriangles();
 
   // check envelope for consistency
-  CheckListOfBaselines(out, mol->TesselStruct);
+  CheckListOfBaselines(out, TesselStruct);
 
   // write final envelope
-  CalculateConcavityPerBoundaryPoint(out, mol->TesselStruct);
-  StoreTrianglesinFile(out, mol, filename, "");
+  CalculateConcavityPerBoundaryPoint(out, TesselStruct);
+  StoreTrianglesinFile(out, mol, (const Tesselation *&)TesselStruct, filename, "");
 
   if (freeLC)