Changeset f0ebac for src/boundary.cpp

Timestamp:

Jul 7, 2009, 9:12:54 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:

018741

Parents:

ce4d22

Message:

BUGFIX: Initial edge for starting triangle may be up to TWICE the sphere's radius

Find_second_point_for_tesselation() - now checks norm of vector against 2.*RADIUS

File:

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

src/boundary.cpp

@@ -2708 +2708 @@
             // check if we only have one unique point yet ...
             if (a != Candidate) {
-        // Calculate center of the circle with radius RADIUS through points a and Candidate
+              // Calculate center of the circle with radius RADIUS through points a and Candidate
               Vector OrthogonalizedOben, a_Candidate, Center;
               double distance, scaleFactor;
@@ -2714 +2714 @@
               OrthogonalizedOben.CopyVector(&Oben);
               a_Candidate.CopyVector(&(a->x));
-         a_Candidate.SubtractVector(&(Candidate->x));
-         OrthogonalizedOben.ProjectOntoPlane(&a_Candidate);
-         OrthogonalizedOben.Normalize();
-        distance = 0.5 * a_Candidate.Norm();
-        scaleFactor = sqrt(((RADIUS * RADIUS) - (distance * distance)));
-        OrthogonalizedOben.Scale(scaleFactor);
+              a_Candidate.SubtractVector(&(Candidate->x));
+              OrthogonalizedOben.ProjectOntoPlane(&a_Candidate);
+              OrthogonalizedOben.Normalize();
+              distance = 0.5 * a_Candidate.Norm();
+              scaleFactor = sqrt(((RADIUS * RADIUS) - (distance * distance)));
+              OrthogonalizedOben.Scale(scaleFactor);
 
               Center.CopyVector(&(Candidate->x));
-        Center.AddVector(&(a->x));
-        Center.Scale(0.5);
-        Center.AddVector(&OrthogonalizedOben);
+              Center.AddVector(&(a->x));
+              Center.Scale(0.5);
+              Center.AddVector(&OrthogonalizedOben);
 
               AngleCheck.CopyVector(&Center);
@@ -2730 +2730 @@
               norm = a_Candidate.Norm();
               // second point shall have smallest angle with respect to Oben vector
-              if (norm < RADIUS) {
+              if (norm < RADIUS*2.) {
                 angle = AngleCheck.Angle(&Oben);
                 if (angle < Storage[0]) {
@@ -2749 +2749 @@
           }
         } else {
-        cout << "Linked cell list is empty." << endl;
+          cout << "Linked cell list is empty." << endl;
         }
       }