Changeset f20b4b
- Timestamp:
- May 18, 2016, 10:02:57 PM (9 years ago)
- 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)
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/Actions/PotentialAction/FitPartialChargesAction.cpp
r4f42c9 rf20b4b 403 403 { 404 404 // check for selected atoms 405 const World &world = const_cast<const World &>(World::getInstance());405 const World &world = World::getConstInstance(); 406 406 const std::vector<const atom *> selected_atoms = world.getSelectedAtoms(); 407 407 if (selected_atoms.empty()) { … … 531 531 GraphIndices, 532 532 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; 537 537 const detail::GraphIndices_t::right_const_iterator graphiter = 538 538 GraphIndices.right.find(walkerid); … … 550 550 ASSERT( nameiter != particlesetiter->second.end(), 551 551 "PotentialFitPartialChargesAction::performCall() - "); 552 walker->setParticleName(nameiter->second); 552 553 LOG(1, "INFO: atom " << *walker << " received the following particle " 553 << nameiter->second);554 << walker->getParticleName()); 554 555 } 555 556
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