Changeset c4aeda for src/Actions

Timestamp:

May 18, 2016, 10:02:54 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, 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:

8eafd6

Parents:

ed0f88

git-author:

Frederik Heber <heber@…> (03/10/16 12:15:04)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:02:54)

Message:

FitPartialChargesAction associates each atom with its particle as in the fit.

File:

• src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) (1 diff)

src/Actions/PotentialAction/FitPartialChargesAction.cpp

@@ -516 +516 @@
       GraphIndices,
       atom_particlenames);
-  LOG(1, "INFO: The atoms received the following particles " << atom_particlenames);
+  for (World::AtomSelectionConstIterator atomiter = world.beginAtomSelection();
+      atomiter != world.endAtomSelection(); ++atomiter) {
+    const atom * const walker = atomiter->second;
+    const detail::GraphIndices_t::right_const_iterator graphiter =
+        GraphIndices.right.find(atomiter->first);
+    ASSERT( graphiter != GraphIndices.right.end(),
+        "PotentialFitPartialChargesAction::performCall() - ");
+    const detail::AtomsGraphIndices_t &graphindex = graphiter->second;
+    const detail::AtomParticleNames_t::const_iterator particlesetiter =
+        atom_particlenames.find(graphindex);
+    ASSERT( particlesetiter != atom_particlenames.end(),
+        "PotentialFitPartialChargesAction::performCall() - ");
+    const std::map<atomicNumber_t, std::string>::const_iterator nameiter =
+        particlesetiter->second.find(walker->getElementNo());
+    ASSERT( nameiter != particlesetiter->second.end(),
+        "PotentialFitPartialChargesAction::performCall() - ");
+    LOG(1, "INFO: atom " << *walker << " received the following particle " << nameiter->second);
+  }
 
   return Action::success;