Changeset f1ef60a for src/boundary.cpp

Timestamp:

Nov 10, 2009, 8:59:00 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:

717e0c

Parents:

9a0dc8

Message:

Attempt to fix tesselation for case 1_2-dimethylbenzene.

• The issue is still the strongly degenerated end of the molecule, that is very flat.
• new function: Tesselation::HasOtherBaselineBetterCandidate() - checks whether for the two other baselines of a proposed triangle there isn't an even better candidate
• Tesselation::FindNextSuitableTriangle() uses the above function.
• FindNonConvexBorder() - instead of jumping to end() if a new line was attempted, we jump to the beginning but only if new line was created succesfully.
• DoSingleStepOutput reactived for this debugging.

• Where the newly installed tesselations did only fail for this molecule, now they fail for all and some segfault. Only this runs through cleanly.

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

File:

• src/boundary.cpp (modified) (2 diffs)

src/boundary.cpp

@@ -994 +994 @@
   while ((baseline != TesselStruct->LinesOnBoundary.end()) || (OneLoopWithoutSuccessFlag)) {
     if (baseline->second->triangles.size() == 1) {
+      CheckListOfBaselines(TesselStruct);
       // 3. find next triangle
       TesselationFailFlag = TesselStruct->FindNextSuitableTriangle(*(baseline->second), *(((baseline->second->triangles.begin()))->second), RADIUS, LCList); //the line is there, so there is a triangle, but only one.
       OneLoopWithoutSuccessFlag = OneLoopWithoutSuccessFlag || TesselationFailFlag;
       if (!TesselationFailFlag)
-        eLog() << Verbose(0) << "WARNING: FindNextSuitableTriangle failed." << endl;
+        eLog() << Verbose(2) << "FindNextSuitableTriangle failed." << endl;
 
       // write temporary envelope
@@ -1006 +1007 @@
         }
       }
-      baseline = TesselStruct->LinesOnBoundary.end();
-      Log() << Verbose(2) << "Baseline set to end." << endl;
+      if (TesselationFailFlag) {
+        baseline = TesselStruct->LinesOnBoundary.begin();
+        OneLoopWithoutSuccessFlag = false;
+        Log() << Verbose(2) << "Baseline set to begin." << endl;
+      }
     } else {
       //Log() << Verbose(1) << "Line " << *baseline->second << " has " << baseline->second->triangles.size() << " triangles adjacent" << endl;
       if (baseline->second->triangles.size() != 2)
-        Log() << Verbose(1) << "ERROR: TESSELATION FINISHED WITH INVALID TRIANGLE COUNT!" << endl;
+        eLog() << Verbose(1) << "TESSELATION FINISHED WITH INVALID TRIANGLE COUNT!" << endl;
     }