Changeset 065e82 for src/tesselation.hpp

Timestamp:

Aug 21, 2009, 12:19:08 PM (16 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:

d04966

Parents:

d4fa23

Message:

FIX: Tesselation::RemovePointFromTesselatedSurface() is working correctly now, heptan is de-tesselated without any memory leaks.

• changed some verbosity of AddTesselation...() and RemoveTesselation...() to ease bug-hunting
• new function Tesselation::GetPresentTriangle() which is similar to CheckPresenceofTriangle() but returns the found triangle.
• new function Tesselation::GetAllTriangles() returns list of all triangles to a given boundary point
• the following functions and changes are all needed to recreate triangles after removal of a boundary point in the correct manner.
  • removed GetNeighboursOnCircleOfConnectedPoints(), just use GetCircleOfConnectedPoints()
  • new function Tesselation::GetAllConnectedPoints() which returns all uniquely connected points (set not list)
  • changed function GetCircleOfConnectedPoints() which works on GetAllConnectedPoints() to bring them into order of their angles
  • new function Tesselation::GetPathsOfConnectedPoints() and Tesselation::GetClosedPathsOfConnectedPoints() which build upon one another, getting the closed paths the connected points represent by looking at the adjacency of the triangles
  • changed Tesselation::RemovePointFromTesselatedSurface(): Triangles are marked for removal, then removed in one loop. We use GetClosedPathsOfConnectedPoints() to obtain the correct sequence and then go through each of the closed paths and re-create the triangles as before

File:

• src/tesselation.hpp (modified) (2 diffs)

src/tesselation.hpp

@@ -209 +209 @@
     bool FindNextSuitableTriangle(ofstream *out, BoundaryLineSet &Line, BoundaryTriangleSet &T, const double& RADIUS, int N, LinkedCell *LC);
     int CheckPresenceOfTriangle(ofstream *out, class TesselPoint *Candidates[3]);
+    class BoundaryTriangleSet * GetPresentTriangle(ofstream *out, TesselPoint *Candidates[3]);
 
     // convex envelope
@@ -221 +222 @@
     void RemoveDegeneratedTriangles();
 
-    list<TesselPoint*> * GetCircleOfConnectedPoints(ofstream *out, TesselPoint* Point);
-    list<TesselPoint*> * GetNeighboursOnCircleOfConnectedPoints(ofstream *out, list<TesselPoint*> *connectedPoints, TesselPoint* Point, Vector* Reference);
+    set<TesselPoint*> * GetAllConnectedPoints(ofstream *out, TesselPoint* Point);
+    set<BoundaryTriangleSet*> *GetAllTriangles(ofstream *out, class BoundaryPointSet *Point);
+    list<list<TesselPoint*> *> * GetPathsOfConnectedPoints(ofstream *out, TesselPoint* Point);
+    list<list<TesselPoint*> *> * GetClosedPathsOfConnectedPoints(ofstream *out, TesselPoint* Point);
+    list<TesselPoint*> * GetCircleOfConnectedPoints(ofstream *out, TesselPoint* Point, Vector *Reference = NULL);
     list<BoundaryTriangleSet*> *FindTriangles(TesselPoint* Points[3]);
     list<BoundaryTriangleSet*> * FindClosestTrianglesToPoint(ofstream *out, Vector *x, LinkedCell* LC);