Changeset bdc91e for src/tesselation.cpp

Timestamp:

Jul 1, 2010, 2:33:13 PM (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, Candidate_v1.7.0, 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:

edb454

Parents:

8e0c63

git-author:

Frederik Heber <heber@…> (07/01/10 14:26:41)

git-committer:

Frederik Heber <heber@…> (07/01/10 14:33:13)

Message:

MEMFIXES: Tesselation routines were leaking memory.

• FindConvexBorder() - new parameter *BoundartyPts and checks whether it has to GetBoundaryPoints() or not.
• PrepareClustersInWater()
  • MEMFIX: TesselStruct not removed.
  • MEMFIX: GreatestDiameter not removed.
  • MEMFIX: LCList not removed.
  • MEMFIX: BoundaryPoints not removed.
  • GetDiametersOfCluster() uses calculated BoundaryPoints.
• Tesselation::InsertStraddlingPoints()
  • MEMFIX: triangles not removed.
  • MEMFIX: Use Flag to avoid memory leak in case of early return.
• BUGFIX: LinkedCell::GetNeighbourBounds() - returns wrong bounds if current cell is out of bounds and made unnecessary calculations.
• FIX: made type conversion in divison explicit: molecule::CenterOrigin(), molecule::DetermineCenterOfAll(), molecule::DetermineCenterOfGravity()
• Tesselation::FindStartingTriangle() - introduced map for wrapped coordinates axis
• MEMFIX: TriangleIntersectionList::GatherIntersectionsWithTriangles() - used scoped_ptr to avoid memory loss of points

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

File:

• src/tesselation.cpp (modified) (5 diffs)

src/tesselation.cpp

@@ -1648 +1648 @@
   bool AddFlag = false;
   LinkedCell *BoundaryPoints = NULL;
+  bool SuccessFlag = true;
 
   cloud->GoToFirst();
@@ -1661 +1662 @@
     // get the next triangle
     triangles = FindClosestTrianglesToVector(Walker->node, BoundaryPoints);
-    BTS = triangles->front();
-    if ((triangles == NULL) || (BTS->ContainsBoundaryPoint(Walker))) {
+    if (triangles != NULL)
+      BTS = triangles->front();
+    else
+      BTS = NULL;
+    delete triangles;
+    if ((BTS == NULL) || (BTS->ContainsBoundaryPoint(Walker))) {
       DoLog(0) && (Log() << Verbose(0) << "No triangles found, probably a tesselation point itself." << endl);
       cloud->GoToNext();
@@ -1732 +1737 @@
     } else { // something is wrong with FindClosestTriangleToPoint!
       DoeLog(1) && (eLog() << Verbose(1) << "The closest triangle did not produce an intersection!" << endl);
-      return false;
+      SuccessFlag = false;
+      break;
     }
     cloud->GoToNext();
@@ -1739 +1745 @@
   // exit
   delete (Center);
-  return true;
+  delete (BoundaryPoints);
+  return SuccessFlag;
 }
 ;
@@ -2242 +2249 @@
   for (int i = 0; i < NDIM; i++) { // each axis
     LC->n[i] = LC->N[i] - 1; // current axis is topmost cell
-    for (LC->n[(i + 1) % NDIM] = 0; LC->n[(i + 1) % NDIM] < LC->N[(i + 1) % NDIM]; LC->n[(i + 1) % NDIM]++)
-      for (LC->n[(i + 2) % NDIM] = 0; LC->n[(i + 2) % NDIM] < LC->N[(i + 2) % NDIM]; LC->n[(i + 2) % NDIM]++) {
+    const int map[NDIM] = {i, (i + 1) % NDIM, (i + 2) % NDIM};
+    for (LC->n[map[1]] = 0; LC->n[map[1]] < LC->N[map[1]]; LC->n[map[1]]++)
+      for (LC->n[map[2]] = 0; LC->n[map[2]] < LC->N[map[2]]; LC->n[map[2]]++) {
         const LinkedCell::LinkedNodes *List = LC->GetCurrentCell();
         //Log() << Verbose(1) << "Current cell is " << LC->n[0] << ", " << LC->n[1] << ", " << LC->n[2] << " with No. " << LC->index << "." << endl;
         if (List != NULL) {
           for (LinkedCell::LinkedNodes::const_iterator Runner = List->begin(); Runner != List->end(); Runner++) {
-            if ((*Runner)->node->at(i) > maxCoordinate[i]) {
-              DoLog(1) && (Log() << Verbose(1) << "New maximal for axis " << i << " node is " << *(*Runner) << " at " << *(*Runner)->node << "." << endl);
-              maxCoordinate[i] = (*Runner)->node->at(i);
-              MaxPoint[i] = (*Runner);
+            if ((*Runner)->node->at(map[0]) > maxCoordinate[map[0]]) {
+              DoLog(1) && (Log() << Verbose(1) << "New maximal for axis " << map[0] << " node is " << *(*Runner) << " at " << *(*Runner)->node << "." << endl);
+              maxCoordinate[map[0]] = (*Runner)->node->at(map[0]);
+              MaxPoint[map[0]] = (*Runner);
             }
           }