Changeset 6613ec for src/boundary.cpp

Timestamp:

Apr 21, 2010, 12:07:01 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, 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:

a67d19

Parents:

bc84ffc

git-author:

Frederik Heber <heber@…> (04/21/10 11:51:53)

git-committer:

Frederik Heber <heber@…> (04/21/10 12:07:01)

Message:

Rewrite of tesselation: treatment of degenerated triangles and polygons

several tricks have been necessary to make it work for heptane:

• AddDegeneratedTriangle() is not used, instead AddCandidateTriangle() gets told which OptCenter to use, i.e. which triangle side to add
• afterwards, in the case of a polygon (multiple candidates for a baseline) we have to set the candidate of internal edges in the polygon to the next point, such that AddTesselationLine() picks the right one
• The we fill other open lines, needed in case of a degenerated triangle
• If CheckDegeneracy() - which removes all candidates from the ListOfPoints, not just the first - results in true
• Then we call AddCandidateTriangle() for the other side of it
• and again in the case of a polygon, set the candidate for the internal edge accordingly.

• new
  • Tesselation::FindCandidatesforOpenLines() - checks for OpenLines with no candidates and calls FindNextSuitableTriangle() for each
  • Tesselation::FindDegeneratedCandidatesforOpenLines() - sets the candidate of an open line between two points to a given point (for above polygons)
  • enum centers is either Opt or OtherOpt for normal or back side of the triangle, used in AddCandidateTriangle()

• associated changes:
  • Tesselation::CheckDegeneracy() - needs current CandidateForTesselation for Baseline's endpoints and candidate list (not just the current trianglre in TPS), removes these instead of TPS
  • lots of identation changes made by eclipse, bust mostly sensible, due to coding on other laptop before
  • Tesselation::AddCandidateTriangle() - picks OptCenter according to given enum centers
  • Tesselation::AddTesselationLine() - in polygon case, a base line may have multiple candidates, though with same OptCenter, we check all of these against desired ThirdNode
  • FindNonConvexBorder() - removed call of CorrectAllDegeneratedPolygons(), as they should be created correctly now

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

File:

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

src/boundary.cpp

@@ -960 +960 @@
   bool freeLC = false;
   bool status = false;
-  CandidateForTesselation *baseline;
-  LineMap::iterator testline;
+  CandidateForTesselation *baseline = NULL;
   bool OneLoopWithoutSuccessFlag = true;  // marks whether we went once through all baselines without finding any without two triangles
   bool TesselationFailFlag = false;
-  BoundaryTriangleSet *T = NULL;
 
   if (TesselStruct == NULL) {
@@ -997 +995 @@
 
     // 2b. find best candidate for each OpenLine
-    for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      baseline = Runner->second;
-      if (baseline->pointlist.empty()) {
-        T = (((baseline->BaseLine->triangles.begin()))->second);
-        Log() << Verbose(1) << "Finding best candidate for open line " << *baseline->BaseLine << " of triangle " << *T << endl;
-        TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*baseline, *T, RADIUS, LCList); //the line is there, so there is a triangle, but only one.
-      }
-    }
+    TesselationFailFlag = TesselStruct->FindCandidatesforOpenLines(RADIUS, LCList);
 
     // 2c. print OpenLines with candidates again
@@ -1062 +1053 @@
   StoreTrianglesinFile(mol, (const Tesselation *&)TesselStruct, filename, "");
 
-  // correct degenerated polygons
-  TesselStruct->CorrectAllDegeneratedPolygons();
-
-  // check envelope for consistency
-  status = CheckListOfBaselines(TesselStruct);
+//  // correct degenerated polygons
+//  TesselStruct->CorrectAllDegeneratedPolygons();
+//
+//  // check envelope for consistency
+//  status = CheckListOfBaselines(TesselStruct);
 
   // write final envelope