Changeset ce7bfd for src/Tesselation/CandidateForTesselation.cpp
- Timestamp:
- Apr 4, 2012, 11:30:11 AM (13 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:
- 03a589
- Parents:
- 2a3124
- git-author:
- Frederik Heber <heber@…> (03/13/12 19:35:15)
- git-committer:
- Frederik Heber <heber@…> (04/04/12 11:30:11)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Tesselation/CandidateForTesselation.cpp
r2a3124 rce7bfd 50 50 OtherShortestAngle(2. * M_PI) 51 51 { 52 Info FunctionInfo(__func__);52 //Info FunctionInfo(__func__); 53 53 } 54 54 ; … … 65 65 OtherShortestAngle(2. * M_PI) 66 66 { 67 Info FunctionInfo(__func__);67 //Info FunctionInfo(__func__); 68 68 }; 69 69 … … 84 84 bool CandidateForTesselation::CheckValidity(const double RADIUS, const LinkedCell_deprecated *LC) const 85 85 { 86 Info FunctionInfo(__func__);86 //Info FunctionInfo(__func__); 87 87 88 88 const double radiusSquared = RADIUS * RADIUS; … … 92 92 93 93 if (!pointlist.empty()) 94 LOG( 1, "INFO: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ...");94 LOG(3, "DEBUG: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..."); 95 95 else 96 LOG( 1, "INFO: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ...");96 LOG(3, "DEBUG: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..."); 97 97 // check baseline for OptCenter and OtherOptCenter being on sphere's surface 98 98 for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) { … … 115 115 return false; 116 116 } else { 117 LOG( 1, "Candidate " << *Walker << " is inside by " << distance << ".");117 LOG(3, "DEBUG: Candidate " << *Walker << " is inside by " << distance << "."); 118 118 } 119 119 } 120 120 } 121 121 122 LOG( 1, "INFO: Checking whether sphere contains no others points ...");122 LOG(2, "DEBUG: Checking whether sphere contains no others points ..."); 123 123 bool flag = true; 124 124 for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) { … … 126 126 TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, (*VRunner)); 127 127 128 LOG(1, "The following atoms are inside sphere at " << (*VRunner) << ":"); 129 for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner) 130 LOG(1, " " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "."); 128 { 129 LOG(3, "DEBUG: The following atoms are inside sphere at " << (*VRunner) << ":"); 130 for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner) 131 LOG(3, "DEBUG: " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "."); 132 } 131 133 132 134 // remove baseline's endpoints and candidates 133 135 for (int i = 0; i < 2; i++) { 134 LOG( 1, "INFO: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << ".");136 LOG(3, "DEBUG: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << "."); 135 137 ListofPoints->remove(BaseLine->endpoints[i]->node); 136 138 } 137 139 for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) { 138 LOG( 1, "INFO: removing candidate tesselpoint " << *(*Runner) << ".");140 LOG(3, "DEBUG: removing candidate tesselpoint " << *(*Runner) << "."); 139 141 ListofPoints->remove(*Runner); 140 142 }
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