Changeset 057c8a for src/Actions/FragmentationAction

Timestamp:

Oct 11, 2015, 7:11:15 AM (9 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:

d200ae

Parents:

9593d1

git-author:

Frederik Heber <heber@…> (02/07/15 11:18:59)

git-committer:

Frederik Heber <heber@…> (10/11/15 07:11:15)

Message:

FIX: When there's just a single fragment, don't remove the fullsolution.

• this usually causes some assert to hit when we test the long-range calculation on a single water molecule where there's only a single fragment and it conincides with the full molecule. Hence, the full solution calculation does not cause an extra fragment job.

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -625 +625 @@
   if (DoLongrange) {
     if ( const_cast<const World &>(World::getInstance()).getAllAtoms().size() == 0) {
-      STATUS("Please load the full molecule intostd::map<JobId_t, VMGData> longrangeData the world before starting this action.");
+      STATUS("Please load the full molecule into std::map<JobId_t, VMGData> longrangeData the world before starting this action.");
       return Action::failure;
     }
@@ -635 +635 @@
     // remove full solution corresponding to full_sample from map (must be highest ids), has to be treated extra
     std::map<JobId_t, VMGData>::iterator iter = longrangeData.end();
-    for (size_t i=0;i<full_sample.size();++i)
-      --iter;
+    std::advance(iter, -full_sample.size());
     std::map<JobId_t, VMGData>::iterator remove_iter = iter;
     std::vector<VMGData> fullsolutionData;
     for (; iter != longrangeData.end(); ++iter)
       fullsolutionData.push_back(iter->second);
-    longrangeData.erase(remove_iter, longrangeData.end());
+    if (longrangeData.size() > 1) // when there's just a single fragment, it corresponds to full solution
+      longrangeData.erase(remove_iter, longrangeData.end());
 
     // Final phase: sum up and print result