Changeset aac19f for src/Tesselation/boundary.cpp

Timestamp:

Oct 19, 2014, 5:13:11 PM (10 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:

e2396e

Parents:

2ef2cc

git-author:

Frederik Heber <heber@…> (10/09/14 08:27:36)

git-committer:

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

Message:

ConvexizeNonconvexEnvelope() uses now RemoveFullConcavePointFromTesselatedSurface().

• with this convexization of a nonconvex tesselated surface seems to be robustly working as we can now deal also with points with degeneracies.

File:

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

src/Tesselation/boundary.cpp

@@ -556 +556 @@
       point = PointRunner->second;
       LOG(2, "INFO: Current point is " << *point << ".");
-      bool all_lines_concave = true;
-      for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
-        line = LineRunner->second;
+      // check that at least a single line is concave
+      LineMap::iterator LineRunner = point->lines.begin();
+      for (; LineRunner != point->lines.end(); LineRunner++) {
+        const BoundaryLineSet * line = LineRunner->second;
         LOG(3, "INFO: Current line of point " << *point << " is " << *line << ".");
-        all_lines_concave &= !line->CheckConvexityCriterion();
+        if (!line->CheckConvexityCriterion())
+          break;
       }
-      if (all_lines_concave) {
-        // remove the point if needed
-        LOG(1, "... point " << *point << " cannot be on convex envelope, all lines concave.");
-        volume += TesselStruct->RemovePointFromTesselatedSurface(point);
-        Concavity = true;
+      // remove the point if needed
+      if (LineRunner != point->lines.end()) {
+        const double tmp = TesselStruct->RemoveFullConcavePointFromTesselatedSurface(point);
+        if (tmp > 0.) {
+          volume += tmp;
+          Concavity = true;
+        }
       }
       PointRunner = PointAdvance;