Changeset b0a5f1

Timestamp:

Apr 22, 2010, 2:13:32 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:

cfe56d

Parents:

620a3f

Message:

BUGFIX of Tesselation::AddTesselationLine() - comparing Vector against Vector is numerically unstable.

• Instead of checking the Vector of both Centers by operator==, we use DistanceSquared().
• This fixes a bug in tesselating bpti with radius 1.5, where three lines remained open due to not being correctly associated with their degenerated other sides.

File:

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

src/tesselation.cpp

@@ -1800 +1800 @@
         // get open line
         for (TesselPointList::const_iterator CandidateChecker = Finder->second->pointlist.begin(); CandidateChecker != Finder->second->pointlist.end(); ++CandidateChecker) {
-          if ((*(CandidateChecker) == candidate->node) && (OptCenter == NULL || *OptCenter == Finder->second->OptCenter)) { // stop searching if candidate matches
+          if ((*(CandidateChecker) == candidate->node) && (OptCenter == NULL || OptCenter->DistanceSquared(&Finder->second->OptCenter) < MYEPSILON )) { // stop searching if candidate matches
+            DoLog(1) && (Log() << Verbose(1) << "ACCEPT: Candidate " << *(*CandidateChecker) << " has the right center " << Finder->second->OptCenter << "." << endl);
             insertNewLine = false;
             WinningLine = FindLine->second;
             break;
+          } else {
+            DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *(*CandidateChecker) << "'s center " << Finder->second->OptCenter << " does not match desired on " << *OptCenter << "." << endl);
           }
         }