Changeset 48b47a

Timestamp:

Jan 13, 2010, 2:01:55 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:

7b36fe

Parents:

9dbea5

Message:

FillWithMolecule() is now working correctly.

• FillWithMolecule() was almost working except for some positions very much outside. The problem was that a single closest point was found and its first line seen as shortest, despite all other connected lines were equally short due the point always being the one with shortest distance. This kept triangles better aligned from being excluded as they not necessarily belong to the first line

• This was fixed by introducing a LineSet ClosestLines in Tesselation::FindClosestTrianglesToVector().
  • If a candidate has equal distance, he is added to the list.
  • If a candidate has smaller distance, the list is cleared beforehand.
  • As only the adjacent triangles of the found lines are returned, depending routines don't notice the change.

Signed-off-by: Frederik Heber <heber@…>

File:

• src/tesselation.cpp (modified) (4 diffs)

src/tesselation.cpp

@@ -3135 +3135 @@
   // for each point, check its lines, remember closest
   Log() << Verbose(1) << "Finding closest BoundaryTriangle to " << *x << " ... " << endl;
-  BoundaryLineSet *ClosestLine = NULL;
+  LineSet ClosestLines;
   double MinDistance = 1e+16;
   Vector BaseLineIntersection;
@@ -3157 +3157 @@
 
       if ((lengthEndA > lengthBase) || (lengthEndB > lengthBase) || ((lengthEndA < MYEPSILON) || (lengthEndB < MYEPSILON))) {  // intersection would be outside, take closer endpoint
-        if ((lengthEndA < MinDistance) && (lengthEndA < lengthEndB)) {
-          ClosestLine = LineRunner->second;
-          MinDistance = lengthEndA;
-          Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[0]->node << " is closer with " << lengthEndA << "." << endl;
-        } else if (lengthEndB < MinDistance) {
-          ClosestLine = LineRunner->second;
-          MinDistance = lengthEndB;
-          Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[1]->node << " is closer with " << lengthEndB << "." << endl;
-        } else {
+        const double lengthEnd = Min(lengthEndA, lengthEndB);
+        if (lengthEnd - MinDistance < -MYEPSILON) { // new best line
+          ClosestLines.clear();
+          ClosestLines.insert(LineRunner->second);
+          MinDistance = lengthEnd;
+          Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[0]->node << " is closer with " << lengthEnd << "." << endl;
+        } else if  (fabs(lengthEnd - MinDistance) < MYEPSILON) { // additional best candidate
+          ClosestLines.insert(LineRunner->second);
+          Log() << Verbose(1) << "ACCEPT: Line " << *LineRunner->second << " to endpoint " << *LineRunner->second->endpoints[1]->node << " is equally good with " << lengthEnd << "." << endl;
+        } else { // line is worse
           Log() << Verbose(1) << "REJECT: Line " << *LineRunner->second << " to either endpoints is further away than present closest line candidate: " << lengthEndA << ", " << lengthEndB << ", and distance is longer than baseline:" << lengthBase << "." << endl;
         }
@@ -3179 +3180 @@
           eLog() << Verbose(0) << "Algorithmic error: In second case we have intersection outside of baseline!" << endl;
         }
-        if ((ClosestLine == NULL) || (distance < MinDistance)) {
-          ClosestLine = LineRunner->second;
+        if ((ClosestLines.empty()) || (distance < MinDistance)) {
+          ClosestLines.insert(LineRunner->second);
           MinDistance = distance;
-          Log() << Verbose(1) << "ACCEPT: Intersection in between endpoints, new closest line " << *LineRunner->second << " is " << *ClosestLine << " with projected distance " << MinDistance << "." << endl;
+          Log() << Verbose(1) << "ACCEPT: Intersection in between endpoints, new closest line " << *LineRunner->second << " is " << *ClosestLines.begin() << " with projected distance " << MinDistance << "." << endl;
         } else {
           Log() << Verbose(2) << "REJECT: Point is further away from line " << *LineRunner->second << " than present closest line: " << distance << " >> " << MinDistance << "." << endl;
@@ -3192 +3193 @@
 
   // check whether closest line is "too close" :), then it's inside
-  if (ClosestLine == NULL) {
+  if (ClosestLines.empty()) {
     Log() << Verbose(0) << "Is the only point, no one else is closeby." << endl;
     return NULL;
   }
   TriangleList * candidates = new TriangleList;
-  for (TriangleMap::iterator Runner = ClosestLine->triangles.begin(); Runner != ClosestLine->triangles.end(); Runner++) {
+  for (LineSet::iterator LineRunner = ClosestLines.begin(); LineRunner != ClosestLines.end(); LineRunner++)
+    for (TriangleMap::iterator Runner = (*LineRunner)->triangles.begin(); Runner != (*LineRunner)->triangles.end(); Runner++) {
     candidates->push_back(Runner->second);
   }