Changeset 620a3f

Timestamp:

Apr 22, 2010, 2:10:08 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:

b0a5f1

Parents:

f04f11

Message:

BUGFIX in Tesselation::FindThirdPointForTesselation() - regarding three points in a line

• three points in a line, i.e. the baseline with the candidate on this extended line, is numerically unstable.
• GetCenterofCircumCircle() warns already about "aum of angle"s
• now, candidate is rejected if the distance from both baseline's endpoints to the NewPlaneCenter is not equal as it should be.
• i.e. the error message present before has been converted into an additional check.

• This solved problems with tesselating a CNT (6,0) with radius 1.5 which has lots of triples in a line.

File:

• src/tesselation.cpp (modified) (1 diff)

src/tesselation.cpp

@@ -3255 +3255 @@
                     if (radius < RADIUS * RADIUS) {
                       otherradius = CandidateLine.BaseLine->endpoints[1]->node->node->DistanceSquared(&NewPlaneCenter);
-                      if (fabs(radius - otherradius) > HULLEPSILON) {
-                        DoeLog(1) && (eLog() << Verbose(1) << "Distance to center of circumcircle is not the same from each corner of the triangle: " << fabs(radius - otherradius) << endl);
-                      }
-                      // construct both new centers
-                      NewSphereCenter.CopyVector(&NewPlaneCenter);
-                      OtherNewSphereCenter.CopyVector(&NewPlaneCenter);
-                      helper.CopyVector(&NewNormalVector);
-                      helper.Scale(sqrt(RADIUS * RADIUS - radius));
-                      DoLog(2) && (Log() << Verbose(2) << "INFO: Distance of NewPlaneCenter " << NewPlaneCenter << " to either NewSphereCenter is " << helper.Norm() << " of vector " << helper << " with sphere radius " << RADIUS << "." << endl);
-                      NewSphereCenter.AddVector(&helper);
-                      DoLog(2) && (Log() << Verbose(2) << "INFO: NewSphereCenter is at " << NewSphereCenter << "." << endl);
-                      // OtherNewSphereCenter is created by the same vector just in the other direction
-                      helper.Scale(-1.);
-                      OtherNewSphereCenter.AddVector(&helper);
-                      DoLog(2) && (Log() << Verbose(2) << "INFO: OtherNewSphereCenter is at " << OtherNewSphereCenter << "." << endl);
-
-                      alpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, NewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
-                      Otheralpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, OtherNewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
-                      alpha = min(alpha, Otheralpha);
-
-                      // if there is a better candidate, drop the current list and add the new candidate
-                      // otherwise ignore the new candidate and keep the list
-                      if (CandidateLine.ShortestAngle > (alpha - HULLEPSILON)) {
-                        if (fabs(alpha - Otheralpha) > MYEPSILON) {
-                          CandidateLine.OptCenter.CopyVector(&NewSphereCenter);
-                          CandidateLine.OtherOptCenter.CopyVector(&OtherNewSphereCenter);
+                      if (fabs(radius - otherradius) < HULLEPSILON) {
+                        // construct both new centers
+                        NewSphereCenter.CopyVector(&NewPlaneCenter);
+                        OtherNewSphereCenter.CopyVector(&NewPlaneCenter);
+                        helper.CopyVector(&NewNormalVector);
+                        helper.Scale(sqrt(RADIUS * RADIUS - radius));
+                        DoLog(2) && (Log() << Verbose(2) << "INFO: Distance of NewPlaneCenter " << NewPlaneCenter << " to either NewSphereCenter is " << helper.Norm() << " of vector " << helper << " with sphere radius " << RADIUS << "." << endl);
+                        NewSphereCenter.AddVector(&helper);
+                        DoLog(2) && (Log() << Verbose(2) << "INFO: NewSphereCenter is at " << NewSphereCenter << "." << endl);
+                        // OtherNewSphereCenter is created by the same vector just in the other direction
+                        helper.Scale(-1.);
+                        OtherNewSphereCenter.AddVector(&helper);
+                        DoLog(2) && (Log() << Verbose(2) << "INFO: OtherNewSphereCenter is at " << OtherNewSphereCenter << "." << endl);
+
+                        alpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, NewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
+                        Otheralpha = GetPathLengthonCircumCircle(CircleCenter, CirclePlaneNormal, CircleRadius, OtherNewSphereCenter, OldSphereCenter, NormalVector, SearchDirection);
+                        alpha = min(alpha, Otheralpha);
+
+                        // if there is a better candidate, drop the current list and add the new candidate
+                        // otherwise ignore the new candidate and keep the list
+                        if (CandidateLine.ShortestAngle > (alpha - HULLEPSILON)) {
+                          if (fabs(alpha - Otheralpha) > MYEPSILON) {
+                            CandidateLine.OptCenter.CopyVector(&NewSphereCenter);
+                            CandidateLine.OtherOptCenter.CopyVector(&OtherNewSphereCenter);
+                          } else {
+                            CandidateLine.OptCenter.CopyVector(&OtherNewSphereCenter);
+                            CandidateLine.OtherOptCenter.CopyVector(&NewSphereCenter);
+                          }
+                          // if there is an equal candidate, add it to the list without clearing the list
+                          if ((CandidateLine.ShortestAngle - HULLEPSILON) < alpha) {
+                            CandidateLine.pointlist.push_back(Candidate);
+                            DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found an equally good candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
+                          } else {
+                            // remove all candidates from the list and then the list itself
+                            CandidateLine.pointlist.clear();
+                            CandidateLine.pointlist.push_back(Candidate);
+                            DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found a better candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
+                          }
+                          CandidateLine.ShortestAngle = alpha;
+                          DoLog(0) && (Log() << Verbose(0) << "INFO: There are " << CandidateLine.pointlist.size() << " candidates in the list now." << endl);
                         } else {
-                          CandidateLine.OptCenter.CopyVector(&OtherNewSphereCenter);
-                          CandidateLine.OtherOptCenter.CopyVector(&NewSphereCenter);
+                          if ((Candidate != NULL) && (CandidateLine.pointlist.begin() != CandidateLine.pointlist.end())) {
+                            DoLog(1) && (Log() << Verbose(1) << "REJECT: Old candidate " << *(*CandidateLine.pointlist.begin()) << " with " << CandidateLine.ShortestAngle << " is better than new one " << *Candidate << " with " << alpha << " ." << endl);
+                          } else {
+                            DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl);
+                          }
                         }
-                        // if there is an equal candidate, add it to the list without clearing the list
-                        if ((CandidateLine.ShortestAngle - HULLEPSILON) < alpha) {
-                          CandidateLine.pointlist.push_back(Candidate);
-                          DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found an equally good candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
-                        } else {
-                          // remove all candidates from the list and then the list itself
-                          CandidateLine.pointlist.clear();
-                          CandidateLine.pointlist.push_back(Candidate);
-                          DoLog(0) && (Log() << Verbose(0) << "ACCEPT: We have found a better candidate: " << *(Candidate) << " with " << alpha << " and circumsphere's center at " << CandidateLine.OptCenter << "." << endl);
-                        }
-                        CandidateLine.ShortestAngle = alpha;
-                        DoLog(0) && (Log() << Verbose(0) << "INFO: There are " << CandidateLine.pointlist.size() << " candidates in the list now." << endl);
                       } else {
-                        if ((Candidate != NULL) && (CandidateLine.pointlist.begin() != CandidateLine.pointlist.end())) {
-                          DoLog(1) && (Log() << Verbose(1) << "REJECT: Old candidate " << *(*CandidateLine.pointlist.begin()) << " with " << CandidateLine.ShortestAngle << " is better than new one " << *Candidate << " with " << alpha << " ." << endl);
-                        } else {
-                          DoLog(1) && (Log() << Verbose(1) << "REJECT: Candidate " << *Candidate << " with " << alpha << " was rejected." << endl);
-                        }
+                        DoLog(1) && (Log() << Verbose(1) << "REJECT: Distance to center of circumcircle is not the same from each corner of the triangle: " << fabs(radius - otherradius) << endl);
                       }
                     } else {