Changeset 86234b for src/boundary.cpp

Timestamp:

Jul 9, 2009, 9:45:00 AM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

542ab3

Parents:

018741

Message:

BUGFIX: Memory leak due to special triangles and similar lines in BoundaryPointSet::lines multimap, corrected some output messages, AddTriangleToLines()->AddTriangle()

• BUGFIX: destructor of BoundaryLineSet erases in the BoundaryPointSet::lines _all_ lines with key endpoints[i]->Nr instead of just the one line we are just removing (note: due to degenerated triangles, there may be more than one line with the same endpoints, the key in LineMap however is just the endpoint number). Now, we do equal_range and check whether the line === this.
• BoundaryPointSet::AddLine() has more sensible message, stating that line is added to a point not other wat round
• some identation and automated line wraps fixed
• AddTriangleToLines() renamed to AddTriangle(), as the triangle to line adding is done in the triangles constructor. Here, we just add the triangle to tesselation class' global list

File:

• src/boundary.cpp (modified) (13 diffs)

src/boundary.cpp

@@ -8 +8 @@
 
 #define DEBUG 1
-#define DoSingleStepOutput 1
+#define DoSingleStepOutput 0
 #define DoTecplotOutput 1
-#define DoRaster3DOutput 1
+#define DoRaster3DOutput 0
 #define DoVRMLOutput 1
 #define TecplotSuffix ".dat"
@@ -45 +45 @@
 void BoundaryPointSet::AddLine(class BoundaryLineSet *line)
 {
-  cout << Verbose(6) << "Adding " << *this << " to line " << *line << "."
-      << endl;
+  cout << Verbose(6) << "Adding line " << *line << " to " << *this << "." << endl;
   if (line->endpoints[0] == this)
     {
@@ -100 +99 @@
   for (int i = 0; i < 2; i++) {
     cout << Verbose(5) << "Erasing Line Nr. " << Nr << " in boundary point " << *endpoints[i] << "." << endl;
-    endpoints[i]->lines.erase(Numbers[i]);
+    // as there may be multiple lines with same endpoints, we have to go through each and find in the endpoint's line list this line set
+    pair<LineMap::iterator, LineMap::iterator> erasor = endpoints[i]->lines.equal_range(Numbers[i]);
+    for (LineMap::iterator Runner = erasor.first; Runner != erasor.second; Runner++)
+      if ((*Runner).second == this) {
+        endpoints[i]->lines.erase(Runner);
+        break;
+      }
     if (endpoints[i]->lines.empty()) {
       cout << Verbose(5) << *endpoints[i] << " has no more lines it's attached to, erasing." << endl;
@@ -196 +201 @@
     lines[i]->triangles.erase(Nr);
     if (lines[i]->triangles.empty()) {
-      cout << Verbose(5) << *lines[i] << " is no more attached to any triangle, erasing." << endl;
       if (lines[i] != NULL) {
+        cout << Verbose(5) << *lines[i] << " is no more attached to any triangle, erasing." << endl;
         delete (lines[i]);
         lines[i] = NULL;
@@ -203 +208 @@
         cerr << "ERROR: This line " << i << " has already been free'd." << endl;
     } else
-      cout << Verbose(5) << *lines[i] << " is still attached to a triangle." << endl;
+      cout << Verbose(5) << *lines[i] << " is still attached to another triangle." << endl;
   }
 }
@@ -1471 +1476 @@
   TPS[n] = new class BoundaryPointSet(Candidate);
   InsertUnique = PointsOnBoundary.insert(PointPair(Candidate->nr, TPS[n]));
-  if (InsertUnique.second) // if new point was not present before, increase counter
-    {
-      PointsOnBoundaryCount++;
-    }
-  else
-    {
-      delete TPS[n];
-      cout << Verbose(2) << "Atom " << *((InsertUnique.first)->second->node)
-          << " gibt's schon in der PointMap." << endl;
-      TPS[n] = (InsertUnique.first)->second;
-    }
+  if (InsertUnique.second) { // if new point was not present before, increase counter
+    PointsOnBoundaryCount++;
+  } else {
+    delete TPS[n];
+    cout << Verbose(2) << "Atom " << *((InsertUnique.first)->second->node) << " is already present in PointsOnBoundary." << endl;
+    TPS[n] = (InsertUnique.first)->second;
+  }
 }
 ;
@@ -1504 +1505 @@
       if (FindLine->second->TrianglesCount < 2) {
         insertNewLine = false;
-        cout << Verbose(2)
-        << "Using existing line " << *FindLine->second << endl;
+        cout << Verbose(2) << "Using existing line " << *FindLine->second << endl;
 
         BPS[0] = FindLine->second->endpoints[0];
@@ -1532 +1532 @@
 void Tesselation::AlwaysAddTriangleLine(class BoundaryPointSet *a, class BoundaryPointSet *b, int n)
 {
-  cout << Verbose(2)
-    << "Adding line which has not been used before between "
-    << *(a->node) << " and " << *(b->node) << "." << endl;
+  cout << Verbose(2) << "Adding line between " << *(a->node) << " and " << *(b->node) << "." << endl;
   BPS[0] = a;
   BPS[1] = b;
-  BLS[n] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);
-
+  BLS[n] = new class BoundaryLineSet(BPS, LinesOnBoundaryCount);  // this also adds the line to the local maps
+  // add line to global map
   LinesOnBoundary.insert(LinePair(LinesOnBoundaryCount, BLS[n]));
+  // increase counter
   LinesOnBoundaryCount++;
 };
@@ -1547 +1546 @@
  */
 void
-Tesselation::AddTriangleToLines()
-{
-
-  cout << Verbose(1) << "Adding triangle to its lines" << endl;
-  int i = 0;
+Tesselation::AddTriangle()
+{
+  cout << Verbose(1) << "Adding triangle to global TrianglesOnBoundary map." << endl;
+
+  // add triangle to global map
   TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
   TrianglesOnBoundaryCount++;
 
-  /*
-   * this is apparently done when constructing triangle
-
-   for (i=0; i<3; i++)
-   {
-   BLS[i]->AddTriangle(BTS);
-   }
-   */
+  // NOTE: add triangle to local maps is done in constructor of BoundaryTriangleSet
 }
 ;
@@ -2868 +2860 @@
           // ... and triangles to the Maps of the Tesselation class
           BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-          AddTriangleToLines();
+          AddTriangle();
           // ... and calculate its normal vector (with correct orientation)
           (*it)->OptCenter.Scale(-1.);
@@ -2921 +2913 @@
     }
   if (counter > 1) {
-    cout << Verbose(2) << "INFO: Degenerate triangle is ok, there is only at most " << counter << " new line needed." << endl;
+    cout << Verbose(2) << "INFO: Degenerate triangle is ok, at least two, here " << counter << ", existing lines are used." << endl;
     result = true;
   }
@@ -3050 +3042 @@
 
       BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-      AddTriangleToLines();
+      AddTriangle();
       (*it)->OptCenter.Scale(-1.);
       BTS->GetNormalVector((*it)->OptCenter);
@@ -3071 +3063 @@
 
           BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-          //TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
-          AddTriangleToLines();
+          AddTriangle();
 
           (*it)->OtherOptCenter.Scale(-1.);