Changeset 018741

Timestamp:

Jul 7, 2009, 2:48:21 PM (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, 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:

86234b

Parents:

f0ebac

git-author:

Frederik Heber <heber@…> (07/07/09 14:46:22)

git-committer:

Frederik Heber <heber@…> (07/07/09 14:48:21)

Message:

FIX: CheckLineCriteriaforDegeneratedTriangle contains criteria when we may add a special (degenerated) triangle

• new function CheckLineCriteriaforDegeneratedTriangle() that checks whether the special triangle closed at least two present edges and does not create two new edges for one being closed (which is the baseline), i.e. the total number of problems should remain the same or become smaller by degenerated triangles, never bigger
• find_next_suitable_triangle() checks the above criteria when (existentTriangle == 1) and if false, does not add a triangle at all
• some identing fixes

File:

• src/boundary.cpp (modified) (5 diffs)

src/boundary.cpp ¶

@@ -1496 +1496 @@
 
   if (a->lines.find(b->node->nr) != a->lines.end()) {
-        LineMap::iterator FindLine;
+    LineMap::iterator FindLine;
     pair<LineMap::iterator,LineMap::iterator> FindPair;
     FindPair = a->lines.equal_range(b->node->nr);
 
     for (FindLine = FindPair.first; FindLine != FindPair.second; ++FindLine) {
-          // If there is a line with less than two attached triangles, we don't need a new line.
-          if (FindLine->second->TrianglesCount < 2) {
-            insertNewLine = false;
-            cout << Verbose(2)
-                  << "Using existing line " << *FindLine->second << endl;
-
-            BPS[0] = FindLine->second->endpoints[0];
-            BPS[1] = FindLine->second->endpoints[1];
-            BLS[n] = FindLine->second;
-
-            break;
-          }
+      // If there is a line with less than two attached triangles, we don't need a new line.
+      if (FindLine->second->TrianglesCount < 2) {
+        insertNewLine = false;
+        cout << Verbose(2)
+        << "Using existing line " << *FindLine->second << endl;
+
+        BPS[0] = FindLine->second->endpoints[0];
+        BPS[1] = FindLine->second->endpoints[1];
+        BLS[n] = FindLine->second;
+
+        break;
+      }
     }
   }
 
   if (insertNewLine) {
-        AlwaysAddTriangleLine(a, b, n);
+    AlwaysAddTriangleLine(a, b, n);
   }
 }
@@ -2890 +2890 @@
 };
 
+/** Checks for a new special triangle whether one of its edges is already present with one one triangle connected.
+ * This enforces that special triangles (i.e. degenerated ones) should at last close the open-edge frontier and not
+ * make it bigger (i.e. closing one (the baseline) and opening two new ones).
+ * \param TPS[3] nodes of the triangle
+ * \return true - there is such a line (i.e. creation of degenerated triangle is valid), false - no such line (don't create)
+ */
+bool CheckLineCriteriaforDegeneratedTriangle(class BoundaryPointSet *nodes[3])
+{
+  bool result = false;
+  int counter = 0;
+
+  // check all three points
+  for (int i=0;i<3;i++)
+    for (int j=i+1; j<3; j++) {
+      if (nodes[i]->lines.find(nodes[j]->node->nr) != nodes[i]->lines.end()) {  // there already is a line
+        LineMap::iterator FindLine;
+        pair<LineMap::iterator,LineMap::iterator> FindPair;
+        FindPair = nodes[i]->lines.equal_range(nodes[j]->node->nr);
+        for (FindLine = FindPair.first; FindLine != FindPair.second; ++FindLine) {
+          // If there is a line with less than two attached triangles, we don't need a new line.
+          if (FindLine->second->TrianglesCount < 2) {
+            counter++;
+            break;  // increase counter only once per edge
+          }
+        }
+      } else { // no line
+        cout << Verbose(1) << "ERROR: The line between " << nodes[i] << " and " << nodes[j] << " is not yet present, hence no need for a degenerate triangle!" << endl;
+        result = true;
+      }
+    }
+  if (counter > 1) {
+    cout << Verbose(2) << "INFO: Degenerate triangle is ok, there is only at most " << counter << " new line needed." << endl;
+    result = true;
+  }
+  return result;
+};
+
+
 /** This function finds a triangle to a line, adjacent to an existing one.
  * @param out output stream for debugging
@@ -2991 +3029 @@
           cout << Verbose(1) << " Third point candidate is " << *(*it)->point
                 << " with circumsphere's center at " << (*it)->OptCenter << "." << endl;
-          cout << Verbose(1) << " Baseline is " << BaseRay << endl;
+          cout << Verbose(1) << " Baseline is " << *BaseRay << endl;
 
           // check whether all edges of the new triangle still have space for one more triangle (i.e. TriangleCount <2)
@@ -3025 +3063 @@
         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);
-        //TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
-        AddTriangleToLines();
-
-        (*it)->OtherOptCenter.Scale(-1.);
-        BTS->GetNormalVector((*it)->OtherOptCenter);
-        (*it)->OtherOptCenter.Scale(-1.);
-
-        cout << "--> WARNING: Special new triangle with " << *BTS << " and normal vector " << BTS->NormalVector
-        << " for this triangle ... " << endl;
-        cout << Verbose(1) << "We have "<< BaseRay->TrianglesCount << " for line " << BaseRay << "." << endl;
+        // We demand that at most one new degenerate line is created and that this line also already exists (which has to be the case due to existentTrianglesCount == 1)
+        // i.e. at least one of the three lines must be present with TriangleCount <= 1
+        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);
+          //TrianglesOnBoundary.insert(TrianglePair(TrianglesOnBoundaryCount, BTS));
+          AddTriangleToLines();
+
+          (*it)->OtherOptCenter.Scale(-1.);
+          BTS->GetNormalVector((*it)->OtherOptCenter);
+          (*it)->OtherOptCenter.Scale(-1.);
+
+          cout << "--> WARNING: Special new triangle with " << *BTS << " and normal vector " << BTS->NormalVector
+          << " for this triangle ... " << endl;
+          cout << Verbose(1) << "We have "<< BaseRay->TrianglesCount << " 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 {
       cout << Verbose(1) << "This triangle consisting of ";
@@ -3049 +3098 @@
     }
 
-          if ((existentTrianglesCount < 2) && (DoSingleStepOutput && (TrianglesOnBoundaryCount % 1 == 0))) { // if we have a new triangle and want to output each new triangle configuration
+          if ((result) && (existentTrianglesCount < 2) && (DoSingleStepOutput && (TrianglesOnBoundaryCount % 1 == 0))) { // if we have a new triangle and want to output each new triangle configuration
       sprintf(NumberName, "-%04d-%s_%s_%s", TriangleFilesWritten, BTS->endpoints[0]->node->Name, BTS->endpoints[1]->node->Name, BTS->endpoints[2]->node->Name);
       if (DoTecplotOutput) {