Changeset a2028e

Timestamp:

Oct 14, 2009, 11:10:47 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:

6cd79d

Parents:

f74d08

Message:

UnitTest AnalysisCorrelationToSurface revealed two bugs:

• BUGFIX: if multiple triangles are closest to a point, the code failed in Tesselation::FindTriangles(). This is fixed: the externalized initialization steps were put together again into the four loops, hence the ..->end() check was in the loop again.
• BUGFIX: If the AngleZero derived from the reference in Tesselation::GetCircleOfConnectedPoints() is 0, we end up with no closest triangle. This is fixed: first point in connected circle taken as reference instead, and criticalExit() if still not unzero

Location:

src

Files:

• tesselation.cpp (modified) (8 diffs)
• tesselationhelpers.cpp (modified) (1 diff)

src/tesselation.cpp

@@ -8 +8 @@
 #include <fstream>
 
+#include "helpers.hpp"
 #include "linkedcell.hpp"
 #include "tesselation.hpp"
@@ -2511 +2512 @@
     return NULL;
   }
-
+  *out << Verbose(1) << "Finding closest Tesselpoint to " << *x << " ... " << endl;
   trianglePoints[0] = FindClosestPoint(x, SecondPoint, LC);
   
@@ -2661 +2662 @@
   bool takePoint = false;
 
+  *out << Verbose(3) << "Begin of GetAllConnectedPoints" << endl;
+
   // find the respective boundary point
   PointMap::iterator PointRunner = PointsOnBoundary.find(Point->nr);
@@ -2700 +2703 @@
   }
 
+  *out << Verbose(3) << "End of GetAllConnectedPoints" << endl;
   return connectedPoints;
 };
@@ -2726 +2730 @@
   Vector helper;
 
+  *out << Verbose(2) << "Begin of GetCircleOfConnectedPoints" << endl;
+
   // calculate central point
   for (set<TesselPoint*>::iterator TesselRunner = connectedPoints->begin(); TesselRunner != connectedPoints->end(); TesselRunner++)
@@ -2741 +2747 @@
 
   // construct one orthogonal vector
-  if (Reference != NULL)
+  if (Reference != NULL) {
     AngleZero.CopyVector(Reference);
+    AngleZero.SubtractVector(Point->node);
+    AngleZero.ProjectOntoPlane(&PlaneNormal);
+  }
+  if ((Reference == NULL) || (AngleZero.NormSquared() < MYEPSILON )) {
+    *out << Verbose(4) << "Using alternatively " << *(*connectedPoints->begin())->node << " as angle 0 referencer." << endl;
+    AngleZero.CopyVector((*connectedPoints->begin())->node);
+    AngleZero.SubtractVector(Point->node);
+    AngleZero.ProjectOntoPlane(&PlaneNormal);
+    if (AngleZero.NormSquared() < MYEPSILON) {
+      cerr << Verbose(0) << "CRITIAL: AngleZero is 0 even with alternative reference. The algorithm has to be changed here!" << endl;
+      performCriticalExit();
+    }
+  }
+  *out << Verbose(4) << "INFO: Reference vector on this plane representing angle 0 is " << AngleZero << "." << endl;
+  if (AngleZero.NormSquared() > MYEPSILON)
+    OrthogonalVector.MakeNormalVector(&PlaneNormal, &AngleZero);
   else
-    AngleZero.CopyVector((*connectedPoints->begin())->node);
-  AngleZero.SubtractVector(Point->node);
-  AngleZero.ProjectOntoPlane(&PlaneNormal);
-  *out << Verbose(4) << "INFO: Reference vector on this plane representing angle 0 is " << AngleZero << "." << endl;
-  OrthogonalVector.MakeNormalVector(&PlaneNormal, &AngleZero);
+    OrthogonalVector.MakeNormalVector(&PlaneNormal);
   *out << Verbose(4) << "INFO: OrthogonalVector on plane is " << OrthogonalVector << "." << endl;
 
@@ -2766 +2784 @@
 
   delete(connectedPoints);
+
+  *out << Verbose(2) << "End of GetCircleOfConnectedPoints" << endl;
+
   return connectedCircle;
 }
@@ -3223 +3244 @@
   for (int i = 0; i < 3; i++) {
     if (TrianglePoints[i] != NULL) {
-      for (int j = i; j < 3; j++) {
+      for (int j = i+1; j < 3; j++) {
         if (TrianglePoints[j] != NULL) {
-          FindLine = TrianglePoints[i]->lines.find(TrianglePoints[j]->node->nr);
-          if (FindLine != TrianglePoints[i]->lines.end()) {
-            for (; FindLine->first == TrianglePoints[j]->node->nr; FindLine++) {
-              FindTriangle = FindLine->second->triangles.begin();
-              for (; FindTriangle != FindLine->second->triangles.end(); FindTriangle++) {
-                if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
-                  result->push_back(FindTriangle->second);
-                }
+          for (FindLine = TrianglePoints[i]->lines.find(TrianglePoints[j]->node->nr); // is a multimap!
+              (FindLine != TrianglePoints[i]->lines.end()) && (FindLine->first == TrianglePoints[j]->node->nr);
+              FindLine++) {
+            for (FindTriangle = FindLine->second->triangles.begin();
+                FindTriangle != FindLine->second->triangles.end();
+                FindTriangle++) {
+              if (FindTriangle->second->IsPresentTupel(TrianglePoints)) {
+                result->push_back(FindTriangle->second);
               }
             }
-            // Is it sufficient to consider one of the triangle lines for this.
-            return result;
-
           }
+          // Is it sufficient to consider one of the triangle lines for this.
+          return result;
         }
       }

src/tesselationhelpers.cpp

@@ -635 +635 @@
         }
       }
-
+  // output
+  if (closestPoint != NULL) {
+    cout << Verbose(2) << "Closest point is " << *closestPoint;
+    if (SecondPoint != NULL)
+      cout << " and second closest is " << *SecondPoint;
+    cout << "." << endl;
+  }
   return closestPoint;
 };