Changeset f07f86d for src/unittests

Timestamp:

Apr 20, 2010, 10:34:43 AM (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:

b60a29

Parents:

061b06

git-author:

Frederik Heber <heber@…> (04/20/10 09:26:30)

git-committer:

Frederik Heber <heber@…> (04/20/10 10:34:43)

Message:

Rewrite of tesselation procedure: treatment of degenerated triangles.

The central idea is that when matching open lines are present, then we have to check whether candidate matches desired ThirdPoint and that the calculated OptCenter matches as well. The latter is essential for degenerated triangles, that can only be decerned by their (Other)OptCenter.

• BoundaryTriangleSetCheckDegeneracy() moved back to Tesselation and gets points from TPS.-
• Tesselation:.AddCandidateTriangle()
  • candidates are now in TPS
  • sole parameter is CandidateLine which contains other data to be stored in the new triangle.
  • which is done here not in AddCandidatePolygon() anymore
• Tesselation::AddTesselationLine()
  • new parameter OptCenter to pick the right OpenLine if multiples present
    • functions adapted: Tesselation::RemovePointFromTesselatedSurface(), Tesselation::AddBoundaryPointByDegeneratedTriangle(), Tesselation::CorrectAllDegeneratedPolygons()
  • when an open line is present, we check whether the candidate matches ThirdPoint and OptCenter's match as well
• FIX: CandidateForTesselation::CheckValidity()
  • endpoint and candidate inside check have both been wrong way round (< instead of >)
  • MYEPSILON replaced by HULLEPSILON (there are case with 1.16e-13)
• Tesselation::FindStartingTriangle()
  • if one axis fail for obtaining a starting triangle, the other two are tried as well
  • For this BaseLine is now a pointer, allocated newly for each axis
• Tesselation::AddCandidatePolygon()
  • everything is done in either AddCandidateTriangle() or AddDegeneratedTriangle()
  • only setting TPS to the current three endpoints and calling CheckDegeneracy() remains
• Tesselation::AddDegeneratedTriangle()
  • parameter triangle replaced by CandidateLine
  • no more LineCase et al, but subsequent creation of two triangles and everything done in AddTesselationLine()
• FIX: Tesselation::FindThirdPointForTesselation() - we check whether we actually have candidates before CheckValidity() is called.

Asparagine is now tesselated correctly from radius 1.5 up to 25.

(No files)