Changeset 47d041 for src/Tesselation/CandidateForTesselation.cpp
- Timestamp:
- Nov 3, 2011, 7:44:01 PM (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:
- 41a467
- Parents:
- 50e4e5
- git-author:
- Frederik Heber <heber@…> (10/27/11 11:53:58)
- git-committer:
- Frederik Heber <heber@…> (11/03/11 19:44:01)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Tesselation/CandidateForTesselation.cpp
r50e4e5 r47d041 95 95 96 96 if (!pointlist.empty()) 97 DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..." << endl);97 LOG(1, "INFO: Checking whether sphere contains candidate list and baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..."); 98 98 else 99 DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..." << endl);99 LOG(1, "INFO: Checking whether sphere with no candidates contains baseline " << *BaseLine->endpoints[0] << "<->" << *BaseLine->endpoints[1] << " only ..."); 100 100 // check baseline for OptCenter and OtherOptCenter being on sphere's surface 101 101 for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) { … … 103 103 const double distance = fabs((*VRunner)->DistanceSquared(BaseLine->endpoints[i]->node->getPosition()) - radiusSquared); 104 104 if (distance > HULLEPSILON) { 105 DoeLog(1) && (eLog() << Verbose(1) << "Endpoint " << *BaseLine->endpoints[i] << " is out of sphere at " << *(*VRunner) << " by " << distance << "." << endl);105 ELOG(1, "Endpoint " << *BaseLine->endpoints[i] << " is out of sphere at " << *(*VRunner) << " by " << distance << "."); 106 106 return false; 107 107 } … … 115 115 const double distance = fabs((*VRunner)->DistanceSquared(Walker->getPosition()) - radiusSquared); 116 116 if (distance > HULLEPSILON) { 117 DoeLog(1) && (eLog() << Verbose(1) << "Candidate " << *Walker << " is out of sphere at " << *(*VRunner) << " by " << distance << "." << endl);117 ELOG(1, "Candidate " << *Walker << " is out of sphere at " << *(*VRunner) << " by " << distance << "."); 118 118 return false; 119 119 } else { 120 DoLog(1) && (Log() << Verbose(1) << "Candidate " << *Walker << " is inside by " << distance << "." << endl);120 LOG(1, "Candidate " << *Walker << " is inside by " << distance << "."); 121 121 } 122 122 } 123 123 } 124 124 125 DoLog(1) && (Log() << Verbose(1) << "INFO: Checking whether sphere contains no others points ..." << endl);125 LOG(1, "INFO: Checking whether sphere contains no others points ..."); 126 126 bool flag = true; 127 127 for (list<const Vector *>::const_iterator VRunner = VectorList.begin(); VRunner != VectorList.end(); ++VRunner) { … … 129 129 TesselPointList *ListofPoints = LC->GetPointsInsideSphere(RADIUS, (*VRunner)); 130 130 131 DoLog(1) && (Log() << Verbose(1) << "The following atoms are inside sphere at " << (*VRunner) << ":" << endl);131 LOG(1, "The following atoms are inside sphere at " << (*VRunner) << ":"); 132 132 for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner) 133 DoLog(1) && (Log() << Verbose(1) << " " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "." << endl);133 LOG(1, " " << *(*Runner) << " with distance " << (*Runner)->distance(*(*VRunner)) << "."); 134 134 135 135 // remove baseline's endpoints and candidates 136 136 for (int i = 0; i < 2; i++) { 137 DoLog(1) && (Log() << Verbose(1) << "INFO: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << "." << endl);137 LOG(1, "INFO: removing baseline tesselpoint " << *BaseLine->endpoints[i]->node << "."); 138 138 ListofPoints->remove(BaseLine->endpoints[i]->node); 139 139 } 140 140 for (TesselPointList::const_iterator Runner = pointlist.begin(); Runner != pointlist.end(); ++Runner) { 141 DoLog(1) && (Log() << Verbose(1) << "INFO: removing candidate tesselpoint " << *(*Runner) << "." << endl);141 LOG(1, "INFO: removing candidate tesselpoint " << *(*Runner) << "."); 142 142 ListofPoints->remove(*Runner); 143 143 } 144 144 if (!ListofPoints->empty()) { 145 DoeLog(1) && (eLog() << Verbose(1) << "CheckValidity: There are still " << ListofPoints->size() << " points inside the sphere." << endl);145 ELOG(1, "CheckValidity: There are still " << ListofPoints->size() << " points inside the sphere."); 146 146 flag = false; 147 DoeLog(1) && (eLog() << Verbose(1) << "External atoms inside of sphere at " << *(*VRunner) << ":" << endl);147 ELOG(1, "External atoms inside of sphere at " << *(*VRunner) << ":"); 148 148 for (TesselPointList::const_iterator Runner = ListofPoints->begin(); Runner != ListofPoints->end(); ++Runner) 149 DoeLog(1) && (eLog() << Verbose(1) << " " << *(*Runner) << " at distance " << setprecision(13) << (*Runner)->distance(*(*VRunner)) << setprecision(6) << "." << endl);149 ELOG(1, " " << *(*Runner) << " at distance " << setprecision(13) << (*Runner)->distance(*(*VRunner)) << setprecision(6) << "."); 150 150 151 151 // check with animate_sphere.tcl VMD script 152 152 if (ThirdPoint != NULL) { 153 DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " " << ThirdPoint->Nr + 1 << " " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);153 ELOG(1, "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " " << ThirdPoint->Nr + 1 << " " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2)); 154 154 } else { 155 DoeLog(1) && (eLog() << Verbose(1) << "Check by: ... missing third point ..." << endl);156 DoeLog(1) && (eLog() << Verbose(1) << "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " ??? " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2) << endl);155 ELOG(1, "Check by: ... missing third point ..."); 156 ELOG(1, "Check by: animate_sphere 0 " << BaseLine->endpoints[0]->Nr + 1 << " " << BaseLine->endpoints[1]->Nr + 1 << " ??? " << RADIUS << " " << OldCenter[0] << " " << OldCenter[1] << " " << OldCenter[2] << " " << (*VRunner)->at(0) << " " << (*VRunner)->at(1) << " " << (*VRunner)->at(2)); 157 157 } 158 158 }
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