Changeset 83a425 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:

94db13

Parents:

ce9874

git-author:

Frederik Heber <heber@…> (10/25/14 10:49:02)

git-committer:

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

Message:

Split off sampled_potential im VMGDataMap_t into separate fusion container.

• this should correct the output in ..._VMGEnergy.dat

Location:

src/Actions/FragmentationAction

Files:

• AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)
• FragmentationAutomationAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -241 +241 @@
     const FragmentationLongRangeResults &results)
 {
-  // print tables (without eigenvalues, they go extra)
+  // print tables per keyset(without grids, they go extra)
 
   {
@@ -326 +326 @@
 
       // obtain potential distribution
-      std::map<IndexSet::ptr, std::pair< VMGDataMap_t, VMGDataMap_t> >::const_iterator potentialiter
-          = longrangeresults.Result_perIndexSet_LongRange.find(index);
-      ASSERT( potentialiter != longrangeresults.Result_perIndexSet_LongRange.end(),
+      std::map<IndexSet::ptr, std::pair< VMGDataGridMap_t, VMGDataGridMap_t> >::const_iterator potentialiter
+          = longrangeresults.Result_perIndexSet_LongRange_Grid.find(index);
+      ASSERT( potentialiter != longrangeresults.Result_perIndexSet_LongRange_Grid.end(),
           "appendToHomologyFile() - cannot find index "+toString(*index)
           +" in FragmentResults.");
       // add e+n potentials
-      value.potential_distribution = boost::fusion::at_key<VMGDataFused::both_sampled_potential>(potentialiter->second.second); // contributions
+      value.potential_distribution =
+          boost::fusion::at_key<VMGDataFused::both_sampled_potential>(potentialiter->second.second); // contributions
 //      // and re-average to zero (integral is times volume_element which we don't need here)
 //      const double sum =

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -316 +316 @@
         destiter->second.both_sampled_potential = srciter->second.sampled_potential;
         destiter->second.nuclei_long = srciter->second.nuclei_long;
+        destiter->second.particle_forces = srciter->second.particle_forces;
       }
     }