Changeset 0fc0b5 for molecuilder/src/boundary.cpp

Timestamp:

Aug 7, 2009, 9:13:21 AM (16 years ago)

Author:

Frederik Heber <heber@…>

Children:

ef5521

Parents:

8f9a8e

Message:

Test case of filling a simulation domain with water included.

File:

• molecuilder/src/boundary.cpp (modified) (3 diffs)

molecuilder/src/boundary.cpp

@@ -863 +863 @@
 
             // insert into Filling
+
+            // FIXME: gives completely different results if CopyAtoms[..] used instead of Walker, why???
             *out << Verbose(4) << "Filling atom " << *Walker << ", translated to " << AtomTranslations << ", at final position is " << (CopyAtoms[Walker->nr]->x) << "." << endl;
             Filling->AddAtom(CopyAtoms[Walker->nr]);
@@ -930 +932 @@
       if (!failflag)
         cerr << "WARNING: Find_next_suitable_triangle failed." << endl;
+      // write temporary envelope
+      if ((DoSingleStepOutput && (mol->TesselStruct->TrianglesOnBoundaryCount % SingleStepWidth == 0))) { // if we have a new triangle and want to output each new triangle configuration
+        TriangleMap::iterator runner = mol->TesselStruct->TrianglesOnBoundary.end();
+        runner--;
+        class BoundaryTriangleSet *triangle = runner->second;
+        if (triangle != NULL) {
+          sprintf(NumberName, "-%04d-%s_%s_%s", TriangleFilesWritten, triangle->endpoints[0]->node->Name, triangle->endpoints[1]->node->Name, triangle->endpoints[2]->node->Name);
+          if (DoTecplotOutput) {
+            string NameofTempFile(filename);
+            NameofTempFile.append(NumberName);
+            for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
+            NameofTempFile.erase(npos, 1);
+            NameofTempFile.append(TecplotSuffix);
+            *out << Verbose(1) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n";
+            tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
+            write_tecplot_file(out, tempstream, mol->TesselStruct, mol, TriangleFilesWritten);
+            tempstream->close();
+            tempstream->flush();
+            delete(tempstream);
+          }
+
+          if (DoRaster3DOutput) {
+            string NameofTempFile(filename);
+            NameofTempFile.append(NumberName);
+            for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
+            NameofTempFile.erase(npos, 1);
+            NameofTempFile.append(Raster3DSuffix);
+            *out << Verbose(1) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n";
+            tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
+            write_raster3d_file(out, tempstream, mol->TesselStruct, mol);
+    //        // include the current position of the virtual sphere in the temporary raster3d file
+    //        // make the circumsphere's center absolute again
+    //        helper.CopyVector(BaseRay->endpoints[0]->node->node);
+    //        helper.AddVector(BaseRay->endpoints[1]->node->node);
+    //        helper.Scale(0.5);
+    //        (*it)->OptCenter.AddVector(&helper);
+    //        Vector *center = mol->DetermineCenterOfAll(out);
+    //        (*it)->OptCenter.SubtractVector(center);
+    //        delete(center);
+    //        // and add to file plus translucency object
+    //        *tempstream << "# current virtual sphere\n";
+    //        *tempstream << "8\n  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0\n";
+    //        *tempstream << "2\n  " << (*it)->OptCenter.x[0] << " "
+    //          << (*it)->OptCenter.x[1] << " " << (*it)->OptCenter.x[2]
+    //          << "\t" << RADIUS << "\t1 0 0\n";
+    //        *tempstream << "9\n  terminating special property\n";
+            tempstream->close();
+            tempstream->flush();
+            delete(tempstream);
+          }
+        }
+        if (DoTecplotOutput || DoRaster3DOutput)
+          TriangleFilesWritten++;
+      }
     } else {
       //cout << Verbose(1) << "Line " << *baseline->second << " has " << baseline->second->TrianglesCount << " triangles adjacent" << endl;
@@ -941 +997 @@
       baseline = mol->TesselStruct->LinesOnBoundary.begin();   // restart if we reach end due to newly inserted lines
       flag = false;
-    }
-
-    // write temporary envelope
-    if ((DoSingleStepOutput && (mol->TesselStruct->TrianglesOnBoundaryCount % 1 == 0))) { // if we have a new triangle and want to output each new triangle configuration
-      class BoundaryTriangleSet *triangle = (mol->TesselStruct->TrianglesOnBoundary.end()--)->second;
-      sprintf(NumberName, "-%04d-%s_%s_%s", TriangleFilesWritten, triangle->endpoints[0]->node->Name, triangle->endpoints[1]->node->Name, triangle->endpoints[2]->node->Name);
-      if (DoTecplotOutput) {
-        string NameofTempFile(filename);
-        NameofTempFile.append(NumberName);
-        for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
-        NameofTempFile.erase(npos, 1);
-        NameofTempFile.append(TecplotSuffix);
-        *out << Verbose(1) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n";
-        tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
-        write_tecplot_file(out, tempstream, mol->TesselStruct, mol, TriangleFilesWritten);
-        tempstream->close();
-        tempstream->flush();
-        delete(tempstream);
-      }
-
-      if (DoRaster3DOutput) {
-        string NameofTempFile(filename);
-        NameofTempFile.append(NumberName);
-        for(size_t npos = NameofTempFile.find_first_of(' '); npos != string::npos; npos = NameofTempFile.find(' ', npos))
-        NameofTempFile.erase(npos, 1);
-        NameofTempFile.append(Raster3DSuffix);
-        *out << Verbose(1) << "Writing temporary non convex hull to file " << NameofTempFile << ".\n";
-        tempstream = new ofstream(NameofTempFile.c_str(), ios::trunc);
-        write_raster3d_file(out, tempstream, mol->TesselStruct, mol);
-//        // include the current position of the virtual sphere in the temporary raster3d file
-//        // make the circumsphere's center absolute again
-//        helper.CopyVector(BaseRay->endpoints[0]->node->node);
-//        helper.AddVector(BaseRay->endpoints[1]->node->node);
-//        helper.Scale(0.5);
-//        (*it)->OptCenter.AddVector(&helper);
-//        Vector *center = mol->DetermineCenterOfAll(out);
-//        (*it)->OptCenter.SubtractVector(center);
-//        delete(center);
-//        // and add to file plus translucency object
-//        *tempstream << "# current virtual sphere\n";
-//        *tempstream << "8\n  25.0    0.6     -1.0 -1.0 -1.0     0.2        0 0 0 0\n";
-//        *tempstream << "2\n  " << (*it)->OptCenter.x[0] << " "
-//          << (*it)->OptCenter.x[1] << " " << (*it)->OptCenter.x[2]
-//          << "\t" << RADIUS << "\t1 0 0\n";
-//        *tempstream << "9\n  terminating special property\n";
-        tempstream->close();
-        tempstream->flush();
-        delete(tempstream);
-      }
-      if (DoTecplotOutput || DoRaster3DOutput)
-        TriangleFilesWritten++;
     }
   }