Changeset 474961 for src/boundary.cpp

Timestamp:

Apr 16, 2010, 12:26:16 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, 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:

d5fea7

Parents:

ebb50e

Message:

New approach to degenerated triangles: Recognize on creation and add both sides at once.

• FindNonConvexBorder(): Approach with constructing a tree of smallest ShortestAngle has bee abandoned.

• new function BoundaryTriangleSet::CheckDegeneracy(): Similar to CandidateForTesselation::CheckValidity()
  • checks by looking whether points are inside the sphere at OtherOptCenter
• new function AddCandidateTriangle(): refactored out of AddCandidatePolygon()
• new function AddDegenerateTriangle(): basically just checks which lines to take, newly created or existing ones and which
• AddCandidatePolygon(): (renamed from AddCandidateTriangle())
  • Now needs radius of sphere and LinkedCell structure (for the degenerated searches), adapted where called
  • calls AddCandidateTriangle() for one triangle in the polygon, subsequently calls CheckDegeneracy()
  • if appropriate, calls AddDegenerateTriangle() for the other side triangle
• rename AlwaysAddTesselationTriangleLine() -> AddNewTesselationTriangleLine()
• new function AddExistingTesselationTriangleLine(), refactored out of AddTriangleLine()

File:

• src/boundary.cpp (modified) (1 diff)

src/boundary.cpp

@@ -1014 +1014 @@
     double ShortestAngle = 4.*M_PI;
     for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      if (Runner->second->T->AngleFromTop < Runner->second->ShortestAngle) {
-        Log() << Verbose(1) << "INFO: Checking candidate is " << *Runner->second->BaseLine << " with point " << *(*Runner->second->pointlist.begin()) << " and angle " << Runner->second->ShortestAngle << endl;
-        if (Runner->second->ShortestAngle < ShortestAngle) {
-          baseline = Runner->second;
-          ShortestAngle = baseline->ShortestAngle;
-          Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl;
-        }
-      } else {
-        Log() << Verbose(1) << "Rejecting openline " << *Runner->second->BaseLine << " with point " << *(*Runner->second->pointlist.begin()) << " and angle " << Runner->second->ShortestAngle << " against angle from top " << Runner->second->T->AngleFromTop << "." << endl;
+      if (Runner->second->ShortestAngle < ShortestAngle) {
+        baseline = Runner->second;
+        ShortestAngle = baseline->ShortestAngle;
+        Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl;
       }
     }
-    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
-      for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-        if (Runner->second->ShortestAngle < ShortestAngle) {
-          baseline = Runner->second;
-          ShortestAngle = baseline->ShortestAngle;
-          Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl;
-        }
-      }
     // 2e. if we found one, add candidate
     if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
       OneLoopWithoutSuccessFlag = false;
     else {
-      TesselStruct->AddCandidatePolygon(*baseline);
+      TesselStruct->AddCandidatePolygon(*baseline, RADIUS, LCList);
     }