Changeset e26c35

Timestamp:

Oct 19, 2014, 5:13:11 PM (11 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:

77eec5

Parents:

d45a5b

git-author:

Frederik Heber <heber@…> (10/08/14 12:46:36)

git-committer:

Frederik Heber <heber@…> (10/19/14 17:13:11)

Message:

FIX: Tesselation::RemovePointFromTesselatedSurface() uses wrong NormalVector.

• with the point to be removed we have a very good measure for a vector pointing inside. Before we used the average of all normal vectors.

File:

• src/Tesselation/tesselation.cpp (modified) (4 diffs)

src/Tesselation/tesselation.cpp

@@ -3345 +3345 @@
   class BoundaryLineSet *line = NULL;
   class BoundaryTriangleSet *triangle = NULL;
-  Vector OldPoint, NormalVector;
+  Vector OldPoint; //, NormalVector;
   double volume = 0;
   int count = 0;
@@ -3381 +3381 @@
   // remove all triangles
   count = 0;
-  NormalVector.Zero();
+//  NormalVector.Zero();
   for (TriangleMap::iterator Runner = Candidates.begin(); Runner != Candidates.end(); Runner++) {
     LOG(3, "DEBUG: Removing triangle " << *(Runner->second) << ".");
-    NormalVector -= Runner->second->NormalVector; // has to point inward
+//    NormalVector -= Runner->second->NormalVector; // has to point inward
     RemoveTesselationTriangle(Runner->second);
     count++;
@@ -3468 +3468 @@
         TriangleCandidates[2] = *EndNode;
         triangle = GetPresentTriangle(TriangleCandidates);
-        if (triangle != NULL) {
+        if (triangle != NULL) {
+          const Vector center = 1./3. * ((*StartNode)->getPosition()
+                  + (*MiddleNode)->getPosition()
+                  + (*EndNode)->getPosition());
+          const Vector NormalVector = OldPoint - center;
           // check orientation of normal vector (that points inside)
           ASSERT( triangle->NormalVector.ScalarProduct(NormalVector) > std::numeric_limits<double>::epsilon()*1e2,
@@ -3497 +3501 @@
         AddTesselationLine(NULL, NULL, TPS[1], TPS[2], 2);
         BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+        const Vector center = 1./3. * ((*StartNode)->getPosition()
+                + (*MiddleNode)->getPosition()
+                + (*EndNode)->getPosition());
+        const Vector NormalVector = OldPoint - center;
         BTS->GetNormalVector(NormalVector);
         AddTesselationTriangle();