Changeset 1953f9 for src/tesselation.cpp

Timestamp:

Aug 7, 2009, 9:12:19 AM (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:

f3278b

Parents:

9f97c5

Message:

FIX: We have to check whether we create a degenerate triangle also on its first occurence! I.e. in all cases we don't want to create two lines in place were one is already with two triangles attached.

This fixed a bug with cholesterol immediately.

File:

• src/tesselation.cpp (modified) (7 diffs)

src/tesselation.cpp

@@ -1101 +1101 @@
 ;
 
-
-
 /** Checks whether the triangle consisting of the three points is already present.
  * Searches for the points in Tesselation::PointsOnBoundary and checks their
@@ -1327 +1325 @@
   cout << Verbose(0) << "Begin of Find_next_suitable_triangle\n";
   bool result = true;
+  bool degenerateTriangle = false;
   CandidateList *Opt_Candidates = new CandidateList();
 
@@ -1423 +1422 @@
       AddTrianglePoint(BaseRay->endpoints[1]->node, 2);
 
-      AddTriangleLine(TPS[0], TPS[1], 0);
-      AddTriangleLine(TPS[0], TPS[2], 1);
-      AddTriangleLine(TPS[1], TPS[2], 2);
-
-      BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-      AddTriangle();
-      (*it)->OptCenter.Scale(-1.);
-      BTS->GetNormalVector((*it)->OptCenter);
-      (*it)->OptCenter.Scale(-1.);
-
-      cout << "--> New triangle with " << *BTS << " and normal vector " << BTS->NormalVector
-        << " for this triangle ... " << endl;
+      if (CheckLineCriteriaforDegeneratedTriangle(TPS)) {
+        AddTriangleLine(TPS[0], TPS[1], 0);
+        AddTriangleLine(TPS[0], TPS[2], 1);
+        AddTriangleLine(TPS[1], TPS[2], 2);
+
+        BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
+        AddTriangle();
+        (*it)->OptCenter.Scale(-1.);
+        BTS->GetNormalVector((*it)->OptCenter);
+        (*it)->OptCenter.Scale(-1.);
+
+        cout << "--> New triangle with " << *BTS << " and normal vector " << BTS->NormalVector
+          << " for this triangle ... " << endl;
       //cout << Verbose(1) << "We have "<< TrianglesOnBoundaryCount << " for line " << *BaseRay << "." << endl;
+      } else {
+        cout << Verbose(1) << "WARNING: This triangle consisting of ";
+        cout << *(*it)->point << ", ";
+        cout << *BaseRay->endpoints[0]->node << " and ";
+        cout << *BaseRay->endpoints[1]->node << " ";
+        cout << "exists and is not added, as it does not seem helpful!" << endl;
+        result = false;
+      }
     } else if (existentTrianglesCount == 1) { // If there is a planar region within the structure, we need this triangle a second time.
         AddTrianglePoint((*it)->point, 0);
@@ -1449 +1457 @@
 
           BTS = new class BoundaryTriangleSet(BLS, TrianglesOnBoundaryCount);
-          AddTriangle();
+          AddTriangle();  // add to global map
 
           (*it)->OtherOptCenter.Scale(-1.);
@@ -1802 +1810 @@
 
                 // check for three unique points
-                //cout << Verbose(2) << "INFO: Current Candidate is " << *Candidate << " at " << Candidate->x << "." << endl;
+                //cout << Verbose(2) << "INFO: Current Candidate is " << *Candidate << " at " << Candidate->node << "." << endl;
                 if ((Candidate != BaseLine->endpoints[0]->node) && (Candidate != BaseLine->endpoints[1]->node) ){
 
@@ -1863 +1871 @@
                       } else {
                         if ((optCandidate != NULL) && (optCandidate->point != NULL)) {
-                          //cout << Verbose(2) << "REJECT: Old candidate: " << *(optCandidate->point) << " is better than " << alpha << " with " << *ShortestAngle << "." << endl;
+                          //cout << Verbose(2) << "REJECT: Old candidate " << *(optCandidate->point) << " with " << *ShortestAngle << " is better than new one " << *Candidate << " with " << alpha << " ." << endl;
                         } else {
                           //cout << Verbose(2) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl;
@@ -1870 +1878 @@
 
                     } else {
-                      //cout << Verbose(2) << "REJECT: NewSphereCenter " << NewSphereCenter << " is too far away: " << radius << "." << endl;
+                      //cout << Verbose(2) << "REJECT: NewSphereCenter " << NewSphereCenter << " for " << *Candidate << " is too far away: " << radius << "." << endl;
                     }
                   } else {