Changeset f8bd7d

Timestamp:

Apr 12, 2010, 4:45:07 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:

bc3f2a

Parents:

09898c

Message:

FIX: changed the order in which triangles are picked next during tesselation.

• FindNonConvexBorder(): we do a check based on AngleFromTop. We always want AngleFromTop to be smaller than the Runner's ShortestAngle. If then no open line can be found, we discard this criteria.
• FindNonConvexBorder(): also we store initial starting triangle if DoSingleStepOutput

File:

• src/boundary.cpp (modified) (2 diffs)

src/boundary.cpp

@@ -983 +983 @@
   // 1. get starting triangle
   TesselStruct->FindStartingTriangle(RADIUS, LCList);
+  if (filename != NULL) {
+    if ((DoSingleStepOutput && ((TesselStruct->TrianglesOnBoundary.size() % SingleStepWidth == 0)))) { // if we have a new triangle and want to output each new triangle configuration
+      TesselStruct->Output(filename, mol);
+    }
+  }
 
   // 2. expand from there
@@ -1009 +1014 @@
     double ShortestAngle = 4.*M_PI;
     for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
-      if (Runner->second->ShortestAngle < ShortestAngle) {
-        baseline = Runner->second;
-        ShortestAngle = baseline->ShortestAngle;
-        //Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *baseline->point << " and angle " << baseline->ShortestAngle << endl;
+      if (Runner->second->T->AngleFromTop < Runner->second->ShortestAngle) {
+        Log() << Verbose(1) << "INFO: Checking candidate is " << *Runner->second->BaseLine << " with point " << *(*Runner->second->pointlist.begin()) << " and angle " << Runner->second->ShortestAngle << endl;
+        if (Runner->second->ShortestAngle < ShortestAngle) {
+          baseline = Runner->second;
+          ShortestAngle = baseline->ShortestAngle;
+          Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl;
+        }
+      } else {
+        Log() << Verbose(1) << "Rejecting openline " << *Runner->second->BaseLine << " with point " << *(*Runner->second->pointlist.begin()) << " and angle " << Runner->second->ShortestAngle << " against angle from top " << Runner->second->T->AngleFromTop << "." << endl;
       }
     }
+    if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))
+      for (CandidateMap::iterator Runner = TesselStruct->OpenLines.begin(); Runner != TesselStruct->OpenLines.end(); Runner++) {
+        if (Runner->second->ShortestAngle < ShortestAngle) {
+          baseline = Runner->second;
+          ShortestAngle = baseline->ShortestAngle;
+          Log() << Verbose(1) << "New best candidate is " << *baseline->BaseLine << " with point " << *(*baseline->pointlist.begin()) << " and angle " << baseline->ShortestAngle << endl;
+        }
+      }
     // 2e. if we found one, add candidate
     if ((ShortestAngle == 4.*M_PI) || (baseline->pointlist.empty()))