Changeset 1d9b7aa for src/boundary.cpp

Timestamp:

Aug 19, 2009, 2:31:29 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:

34e0592

Parents:

99c484

Message:

Smaller fixes, but convex tesselation not working yet

• BoundaryPointSet::value initialized.
• ConvexizeNonconvexEnvelope() - iteratively FlipBaselines() and RemovePointFrom...()
• BoundaryLineSet::CheckConvexityCriterion() returns convex if triangles are missing, reduced verbosity
• Tesselation::IsConvexRectangle() - not working due to buggy GetClosestPoint and ClosestPoint was removed too early
• BUGFIX: GetClosestPointBetweenLine() - NewOffset was wrong, projection to relative to plane offset, NewDirection wrong also, as has to be absolute, not relative for GetIntersection...()
• Tesselation::RemovePointFromTesselatedSurface() - we first gather all removal candidates, then erase them, still memory leaks and warnings from valgrind though

File:

• src/boundary.cpp (modified) (3 diffs)

src/boundary.cpp

@@ -624 +624 @@
 
   // First step: RemovePointFromTesselatedSurface
-  PointRunner = TesselStruct->PointsOnBoundary.begin();
-  PointAdvance = PointRunner; // we need an advanced point, as the PointRunner might get removed
-  while (PointRunner != TesselStruct->PointsOnBoundary.end()) {
-    PointAdvance++;
-    point = PointRunner->second;
-    *out << Verbose(1) << "INFO: Current point is " << *point << "." << endl;
-    Concavity = true;
-    for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
+  do {
+    Concavity = false;
+    PointRunner = TesselStruct->PointsOnBoundary.begin();
+    PointAdvance = PointRunner; // we need an advanced point, as the PointRunner might get removed
+    while (PointRunner != TesselStruct->PointsOnBoundary.end()) {
+      PointAdvance++;
+      point = PointRunner->second;
+      *out << Verbose(1) << "INFO: Current point is " << *point << "." << endl;
+      for (LineMap::iterator LineRunner = point->lines.begin(); LineRunner != point->lines.end(); LineRunner++) {
+        line = LineRunner->second;
+        *out << Verbose(2) << "INFO: Current line of point " << *point << " is " << *line << "." << endl;
+      }
+      if (!line->CheckConvexityCriterion(out)) {
+        *out << Verbose(1) << "... point " << *point << " cannot be on convex envelope." << endl;
+        // remove the point
+        Concavity = true;
+        TesselStruct->RemovePointFromTesselatedSurface(out, point);
+      }
+      PointRunner = PointAdvance;
+    }
+
+    //CalculateConcavityPerBoundaryPoint(out, TesselStruct);
+    //StoreTrianglesinFile(out, mol, filename, "-second");
+
+    // second step: PickFarthestofTwoBaselines
+    LineRunner = TesselStruct->LinesOnBoundary.begin();
+    LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
+    while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
+      LineAdvance++;
       line = LineRunner->second;
-      *out << Verbose(2) << "INFO: Current line of point " << *point << " is " << *line << "." << endl;
-      Concavity = Concavity && (!line->CheckConvexityCriterion(out));
-    }
-    if (Concavity) {
-      *out << Verbose(1) << "... point " << *point << " cannot be on convex envelope." << endl;
-      // remove the point
-      TesselStruct->RemovePointFromTesselatedSurface(out, point);
-    }
-    PointRunner = PointAdvance;
-  }
-
-  //CalculateConcavityPerBoundaryPoint(out, TesselStruct);
-  StoreTrianglesinFile(out, mol, filename, "-second");
-
-  // second step: PickFarthestofTwoBaselines
-  LineRunner = TesselStruct->LinesOnBoundary.begin();
-  LineAdvance = LineRunner;  // we need an advanced line, as the LineRunner might get removed
-  while (LineRunner != TesselStruct->LinesOnBoundary.end()) {
-    LineAdvance++;
-    line = LineRunner->second;
-    *out << Verbose(1) << "INFO: Picking farthest baseline for line is " << *line << "." << endl;
-    // take highest of both lines
-    if (TesselStruct->IsConvexRectangle(out, line) == NULL)
-      TesselStruct->PickFarthestofTwoBaselines(out, line);
-    LineRunner = LineAdvance;
-  }
-
-  //CalculateConcavityPerBoundaryPoint(out, TesselStruct);
+      *out << Verbose(1) << "INFO: Picking farthest baseline for line is " << *line << "." << endl;
+      // take highest of both lines
+      if (TesselStruct->IsConvexRectangle(out, line) == NULL) {
+        TesselStruct->PickFarthestofTwoBaselines(out, line);
+        Concavity = true;
+      }
+      LineRunner = LineAdvance;
+    }
+  } while (Concavity);
+  CalculateConcavityPerBoundaryPoint(out, TesselStruct);
   StoreTrianglesinFile(out, mol, filename, "-third");
 
@@ -670 +673 @@
     line = LineRunner->second;
     *out << Verbose(1) << "INFO: Current line is " << *line << "." << endl;
-    if (LineAdvance != TesselStruct->LinesOnBoundary.end())
-      *out << Verbose(1) << "INFO: Next line will be " << *(LineAdvance->second) << "." << endl;
+    //if (LineAdvance != TesselStruct->LinesOnBoundary.end())
+      //*out << Verbose(1) << "INFO: Next line will be " << *(LineAdvance->second) << "." << endl;
     if (!line->CheckConvexityCriterion(out)) {
       *out << Verbose(1) << "... line " << *line << " is concave, flipping it." << endl;
@@ -684 +687 @@
 
   CalculateConcavityPerBoundaryPoint(out, TesselStruct);
+  StoreTrianglesinFile(out, mol, filename, "-fourth");
 
   // end