Changeset b8d215 for src/Tesselation/CandidateForTesselation.cpp
- Timestamp:
- Oct 19, 2014, 5:13:10 PM (10 years ago)
- 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:
- 6d5280
- Parents:
- dfe054
- git-author:
- Frederik Heber <heber@…> (09/25/14 18:26:03)
- git-committer:
- Frederik Heber <heber@…> (10/19/14 17:13:10)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Tesselation/CandidateForTesselation.cpp
rdfe054 rb8d215 108 108 109 109 if (!pointlist.empty()) 110 LOG(3, "DEBUG: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ...");110 LOG(3, "DEBUG: Checking validity whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..."); 111 111 else 112 LOG(3, "DEBUG: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ...");112 LOG(3, "DEBUG: Checking validity whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..."); 113 113 // check baseline for OptCenter and OtherOptCenter being on sphere's surface 114 114 for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) { … … 131 131 return false; 132 132 } else { 133 LOG( 3, "DEBUG: Candidate " << *Walker << " is inside by " << distance << ".");133 LOG(4, "DEBUG: Candidate " << *Walker << " is inside by " << distance << "."); 134 134 } 135 135 } 136 136 } 137 137 138 LOG( 2, "DEBUG: Checkingwhether sphere contains no others points ...");138 LOG(3, "DEBUG: Checking validity whether sphere contains no others points ..."); 139 139 bool flag = true; 140 140 for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) { … … 143 143 144 144 { 145 LOG( 3, "DEBUG: The following atoms are inside sphere at " << (*VRunner) << ":");145 LOG(4, "DEBUG: The following atoms are inside sphere at " << (*VRunner) << ":"); 146 146 for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner) 147 LOG( 3, "DEBUG: " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << ".");147 LOG(4, "DEBUG: " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "."); 148 148 } 149 149 150 150 // remove baseline's endpoints and candidates 151 151 for (int i = 0; i < 2; i++) { 152 LOG( 3, "DEBUG: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << ".");152 LOG(5, "DEBUG: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << "."); 153 153 ListofPoints->remove(BaseLine->endpoints[i]->node); 154 154 } 155 155 for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) { 156 LOG( 3, "DEBUG: removing candidate tesselpoint " << *(*Runner) << ".");156 LOG(5, "DEBUG: removing candidate tesselpoint " << *(*Runner) << "."); 157 157 ListofPoints->remove(*Runner); 158 158 }
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