- Timestamp:
- Apr 15, 2013, 6:13:46 PM (12 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:
- a3fc46
- Parents:
- eb32b6
- git-author:
- Frederik Heber <heber@…> (03/09/13 13:08:18)
- git-committer:
- Frederik Heber <heber@…> (04/15/13 18:13:46)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp
reb32b6 r1b5a40 112 112 writeTable<MPQCDataEnergyMap_t, MPQCDataEnergyVector_noeigenvalues_t >()( 113 113 results.Result_Energy_fused, results.getMaxLevel()); 114 LOG( 0, "Energy table is \n" << energyresult);114 LOG(2, "DEBUG: Energy table is \n" << energyresult); 115 115 std::string filename; 116 116 filename += FRAGMENTPREFIX + std::string("_Energy.dat"); … … 125 125 writeTable<MPQCDataEnergyMap_t, MPQCDataEigenvalues_t >()( 126 126 results.Result_Energy_fused, results.getMaxLevel()); 127 LOG( 0, "Eigenvalue table is \n" << eigenvalueresult);127 LOG(2, "DEBUG: Eigenvalue table is \n" << eigenvalueresult); 128 128 std::string filename; 129 129 filename += FRAGMENTPREFIX + std::string("_Eigenvalues.dat"); … … 138 138 writeTable<MPQCDataEnergyMap_t, MPQCDataEigenhistogram_t >()( 139 139 results.Result_Energy_fused, results.getMaxLevel()); 140 LOG( 0, "Eigenhistogram table is \n" << eigenhistogramresult);140 LOG(2, "DEBUG: Eigenhistogram table is \n" << eigenhistogramresult); 141 141 std::string filename; 142 142 filename += FRAGMENTPREFIX + std::string("_Eigenhistogram.dat"); … … 151 151 writeTable<MPQCDataEnergyMap_t, MPQCDataEigenvalues_t >()( 152 152 results.Result_Energy_fused, results.getMaxLevel()); 153 LOG( 0, "Eigenvalue table is \n" << eigenvalueresult);153 LOG(2, "DEBUG: Eigenvalue table is \n" << eigenvalueresult); 154 154 std::string filename; 155 155 filename += FRAGMENTPREFIX + std::string("_Eigenvalues.dat"); … … 161 161 writeTable<MPQCDataForceMap_t, MPQCDataForceVector_t>()( 162 162 results.Result_Force_fused, results.getMaxLevel()); 163 LOG( 0, "Force table is \n" << forceresult);163 LOG(2, "DEBUG: Force table is \n" << forceresult); 164 164 std::string filename; 165 165 filename += FRAGMENTPREFIX + std::string("_Forces.dat"); … … 176 176 writeTable<MPQCDataTimeMap_t, MPQCDataTimeVector_noflops_t >()( 177 177 results.Result_Time_fused, results.getMaxLevel()); 178 LOG( 0, "Times table is \n" << timesresult);178 LOG(2, "DEBUG: Times table is \n" << timesresult); 179 179 std::string filename; 180 180 filename += FRAGMENTPREFIX + std::string("_Times.dat"); … … 198 198 writeTable<VMGDataMap_t, VMGDataVector_t >()( 199 199 results.Result_LongRange_fused, results.getMaxLevel(), 2); 200 LOG( 0, "VMG table is \n" << gridresult);200 LOG(2, "DEBUG: VMG table is \n" << gridresult); 201 201 std::string filename; 202 202 filename += FRAGMENTPREFIX + std::string("_VMGEnergy.dat"); … … 209 209 writeTable<VMGDataLongRangeMap_t, VMGDataLongRangeVector_t >()( 210 210 results.Result_LongRangeIntegrated_fused, results.getMaxLevel(), 2); 211 LOG( 0, "LongRange table is \n" << gridresult);211 LOG(2, "DEBUG: LongRange table is \n" << gridresult); 212 212 std::string filename; 213 213 filename += FRAGMENTPREFIX + std::string("_LongRangeEnergy.dat"); … … 277 277 homology_container.insert(values); 278 278 279 LOG(1, "INFO: Listing all present atomic ids ..."); 280 std::stringstream output; 281 for (World::AtomIterator iter = World::getInstance().getAtomIter(); 282 iter != World::getInstance().atomEnd(); ++iter) 283 output << (*iter)->getId() << " "; 284 LOG(1, "INFO: { " << output.str() << "} ."); 279 if (DoLog(2)) { 280 LOG(2, "DEBUG: Listing all present atomic ids ..."); 281 std::stringstream output; 282 for (World::AtomIterator iter = World::getInstance().getAtomIter(); 283 iter != World::getInstance().atomEnd(); ++iter) 284 output << (*iter)->getId() << " "; 285 LOG(2, "DEBUG: { " << output.str() << "} ."); 286 } 285 287 286 288 // for debugging: print container 287 LOG(1, "INFO: Listing all present homologies ..."); 288 for (HomologyContainer::container_t::const_iterator iter = 289 homology_container.begin(); iter != homology_container.end(); ++iter) { 290 LOG(1, "INFO: graph " << iter->first << " has Fragment " 291 << iter->second.first << " and associated energy " << iter->second.second << "."); 289 if (DoLog(2)) { 290 LOG(2, "DEBUG: Listing all present homologies ..."); 291 for (HomologyContainer::container_t::const_iterator iter = 292 homology_container.begin(); iter != homology_container.end(); ++iter) { 293 LOG(2, "DEBUG: graph " << iter->first << " has Fragment " 294 << iter->second.first << " and associated energy " << iter->second.second << "."); 295 } 292 296 } 293 297
Note:
See TracChangeset
for help on using the changeset viewer.