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-              r02bfde
+              r12298c
 #define DEBUG 1
+#define DoTecplotOutput 0
+#define DoRaster3DOutput 1
+#define TecplotSuffix ".dat"
+#define Raster3DSuffix ".r3d"
 // ======================================== Points on Boundary =================================
 …
+}
+;
+/** Creates the objects in a raster3d file (renderable with a header.r3d)
+ * \param *out output stream for debugging
+ * \param *tecplot output stream for tecplot data
+ * \param *Tess Tesselation structure with constructed triangles
+ * \param *mol molecule structure with atom positions
+ */
+void write_raster3d_file(ofstream *out, ofstream *rasterfile, class Tesselation *Tess, class molecule *mol)
+{
+  atom *Walker = mol->start;
+  bond *Binder = mol->first;
+  int i;
+  Vector *center = mol->DetermineCenterOfAll(out);
+  if (rasterfile != NULL) {
+    //cout << Verbose(1) << "Writing Raster3D file ... ";
+    *rasterfile << "# Raster3D object description, created by MoleCuilder" << endl;
+    *rasterfile << "@header.r3d" << endl;
+    *rasterfile << "# All atoms as spheres" << endl;
+    while (Walker->next != mol->end) {
+      Walker = Walker->next;
+      *rasterfile << "2" << endl << "  "; // 2 is sphere type
+      for (i=0;i<NDIM;i++)
+        *rasterfile << Walker->x.x[i]+center->x[i] << " ";
+      *rasterfile << "\t0.1\t1. 1. 1." << endl; // radius 0.05 and white as colour
+    }
+    *rasterfile << "# All bonds as vertices" << endl;
+    while (Binder->next != mol->last) {
+      Binder = Binder->next;
+      *rasterfile << "3" << endl << "  "; // 2 is round-ended cylinder type
+      for (i=0;i<NDIM;i++)
+        *rasterfile << Binder->leftatom->x.x[i]+center->x[i] << " ";
+      *rasterfile << "\t0.03\t";
+      for (i=0;i<NDIM;i++)
+        *rasterfile << Binder->rightatom->x.x[i]+center->x[i] << " ";
+      *rasterfile << "\t0.03\t0. 0. 1." << endl; // radius 0.05 and blue as colour
+    }
+    *rasterfile << "# All tesselation triangles" << endl;
+    for (TriangleMap::iterator TriangleRunner = Tess->TrianglesOnBoundary.begin(); TriangleRunner != Tess->TrianglesOnBoundary.end(); TriangleRunner++) {
+      *rasterfile << "1" << endl << "  "; // 1 is triangle type
+      for (i=0;i<3;i++) { // print each node
+        for (int j=0;j<NDIM;j++)  // and for each node all NDIM coordinates
+          *rasterfile << TriangleRunner->second->endpoints[i]->node->x.x[j]+center->x[j] << " ";
+        *rasterfile << "\t";
+      }
+      *rasterfile << "1. 0. 0." << endl;  // red as colour
+      *rasterfile << "18" << endl << "  0.5 0.5 0.5" << endl; // 18 is transparency type for previous object
+    }
+  } else {
+    cerr << "ERROR: Given rasterfile is " << rasterfile << "." << endl;
+  }
+  delete(center);
+};
 /*
 …
 /** This function finds a triangle to a line, adjacent to an existing one.
  * @param out   output stream for debugging
- * @param tecplot output stream for writing found triangles in TecPlot format
  * @param mol molecule structure with all atoms and bonds
  * @param Line current baseline to search from
 …
  * @param N number of found triangles
  */
 void Tesselation::Find_next_suitable_triangle(ofstream *out, ofstream *tecplot,
+void Tesselation::Find_next_suitable_triangle(ofstream *out,
     molecule* mol, BoundaryLineSet &Line, BoundaryTriangleSet &T,
     const double& RADIUS, int N)
+    const double& RADIUS, int N, const char *tempbasename)
+{
   cout << Verbose(1) << "Begin of Find_next_suitable_triangle\n";
 …
   Vector Chord;
   ofstream *tempstream = NULL;
   char filename[255];
+  char NumberName[255];
   double tmp;
   //atom* Walker;
 …
       cout << "Letzter Winkel bei " << TrianglesOnBoundaryCount << " Winkel ist " << Storage[2] << endl;
+  if ((TrianglesOnBoundaryCount % 1) == 0)
+    {
+    cout << Verbose(1) << "Writing temporary non convex hull to file testEnvelope-" << TriangleFilesWritten << "d.dat.\n";
+    sprintf(filename, "testEnvelope-%d.dat", TriangleFilesWritten);
+    tempstream = new ofstream(filename, ios::trunc);
+    write_tecplot_file(out, tempstream, this, mol, TriangleFilesWritten++);
+    tempstream->close();
+    tempstream->flush();
+    delete(tempstream);
+  if ((TrianglesOnBoundaryCount % 10) == 0) {
+    sprintf(NumberName, "-%d", TriangleFilesWritten);
+    if (DoTecplotOutput) {
+      string NameofTempFile(tempbasename);
+      NameofTempFile.append(NumberName);
+      NameofTempFile.append(TecplotSuffix);
+      cout << Verbose(1) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n";
+      tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
+      write_tecplot_file(out, tempstream, this, mol, TriangleFilesWritten);
+      tempstream->close();
+      tempstream->flush();
+      delete(tempstream);
+    }
+    if (DoRaster3DOutput) {
+      string NameofTempFile(tempbasename);
+      NameofTempFile.append(NumberName);
+      NameofTempFile.append(Raster3DSuffix);
+      cout << Verbose(1) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n";
+      tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
+      write_raster3d_file(out, tempstream, this, mol);
+      tempstream->close();
+      tempstream->flush();
+      delete(tempstream);
+    }
+    if (DoTecplotOutput || DoRaster3DOutput)
+      TriangleFilesWritten++;
+  }
+  if (TrianglesOnBoundaryCount >189 and TrianglesOnBoundaryCount < 200 )
+    {
+      cerr << Verbose(0)
+          << "WARNING: Already more than " << TrianglesOnBoundaryCount-1 << "triangles, construction probably has crashed." << endl;
+      write_tecplot_file(out, tecplot, this, mol, TriangleFilesWritten);
+      cout << Verbose(2) << "This is currently added candidate" << Opt_Candidate << endl;
+    }
+  // Konstruiere nun neues Dreieck am Ende der Liste der Dreiecke
+      // Konstruiere nun neues Dreieck am Ende der Liste der Dreiecke
   cout << Verbose(2) << " Optimal candidate is " << *Opt_Candidate << endl;
 …
+;
 void Find_non_convex_border(ofstream *out, ofstream *tecplot, molecule* mol)
+void Find_non_convex_border(ofstream *out, const char *filename, molecule* mol)
+{
   int N = 0;
 …
   cout << Verbose(0) << "Begin of Find_non_convex_border\n";
   bool flag = false;  // marks whether we went once through all baselines without finding any without two triangles
   Tess->Find_starting_triangle(mol, RADIUS);
 …
       if (baseline->second->TrianglesCount == 1)
+        {
           Tess->Find_next_suitable_triangle(out, tecplot, mol,
+          Tess->Find_next_suitable_triangle(out, mol,
               *(baseline->second),
               *(((baseline->second->triangles.begin()))->second), RADIUS, N); //the line is there, so there is a triangle, but only one.
+              *(((baseline->second->triangles.begin()))->second), RADIUS, N, filename); //the line is there, so there is a triangle, but only one.
           flag = true;
+        }
 …
+    }
   cout << Verbose(1) << "Writing final tecplot file\n";
+  write_tecplot_file(out, tecplot, Tess, mol, -1);
+  if (DoTecplotOutput) {
+    string Name(filename);
+    Name.append(TecplotSuffix);
+    ofstream tecplot(Name.c_str(), ios::trunc);
+    write_tecplot_file(out, &tecplot, Tess, mol, -1);
+    tecplot.close();
+  }
+  if (DoRaster3DOutput) {
+    string Name(filename);
+    Name.append(Raster3DSuffix);
+    ofstream raster(Name.c_str(), ios::trunc);
+    write_raster3d_file(out, &raster, Tess, mol);
+    raster.close();
+  }
   cout << Verbose(0) << "End of Find_non_convex_border\n";

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Changeset 12298c for src/boundary.cpp

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src/boundary.cpp

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