Ignore:
Timestamp:
May 18, 2016, 10:02:57 PM (9 years ago)
Author:
Frederik Heber <heber@…>
Branches:
Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, 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_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, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, 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:
797a40
Parents:
4f42c9
git-author:
Frederik Heber <heber@…> (03/08/16 17:26:53)
git-committer:
Frederik Heber <heber@…> (05/18/16 22:02:57)
Message:

FitPartialChargesAction sets atom's particlename after fitting.

File:
1 edited

Legend:

Unmodified
Added
Removed
  • src/Actions/PotentialAction/FitPartialChargesAction.cpp

    r4f42c9 rf20b4b  
    403403{
    404404  // check for selected atoms
    405   const World &world = const_cast<const World &>(World::getInstance());
     405  const World &world = World::getConstInstance();
    406406  const std::vector<const atom *> selected_atoms = world.getSelectedAtoms();
    407407  if (selected_atoms.empty()) {
     
    531531      GraphIndices,
    532532      atom_particlenames);
    533   for (std::vector<const atom *>::const_iterator atomiter = selected_atoms.begin();
    534       atomiter != selected_atoms.end(); ++atomiter) {
    535     const atom * const walker = *atomiter;
    536     const atomId_t walkerid = walker->getId();
     533  for (World::AtomSelectionIterator atomiter = World::getInstance().beginAtomSelection();
     534      atomiter != World::getInstance().endAtomSelection(); ++atomiter) {
     535    atom * const walker = atomiter->second;
     536    const atomId_t walkerid = atomiter->first;
    537537    const detail::GraphIndices_t::right_const_iterator graphiter =
    538538        GraphIndices.right.find(walkerid);
     
    550550    ASSERT( nameiter != particlesetiter->second.end(),
    551551        "PotentialFitPartialChargesAction::performCall() - ");
     552    walker->setParticleName(nameiter->second);
    552553    LOG(1, "INFO: atom " << *walker << " received the following particle "
    553         << nameiter->second);
     554        << walker->getParticleName());
    554555  }
    555556
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