Changeset d4f31f

Timestamp:

Dec 10, 2012, 10:10:59 AM (12 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:

5a5196

Parents:

19c50e

git-author:

Frederik Heber <heber@…> (09/05/12 14:10:01)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:59)

Message:

FIX: FragmentResults now sums up long-range correction only for level 2 onwards.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (1 diff)
• Fragmentation/Automation/FragmentationResults.cpp (modified) (1 diff)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -328 +328 @@
     const std::string gridresult =
         writeTable<VMGDataLongRangeMap_t, VMGDataLongRangeVector_t >()(
-            results.Result_LongRangeIntegrated_fused, results.getMaxLevel());
+            results.Result_LongRangeIntegrated_fused, results.getMaxLevel(), 2);
     LOG(0, "LongRange table is \n" << gridresult);
     std::string filename;

src/Fragmentation/Automation/FragmentationResults.cpp

@@ -150 +150 @@
 
     Result_LongRangeIntegrated_fused.reserve(MaxLevel);
-    for (size_t level = 1; level <= MaxLevel; ++level) {
+    {
+      // NOTE: potential for level 1 is not calculated as saturation hydrogen
+      // are not removed on this level yet
+      VMGDataLongRangeMap_t instance;
+      boost::fusion::at_key<VMGDataFused::potential_longrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::potential_shortrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::energy_longrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::energy_shortrange>(instance) = 0.;
+      Result_LongRangeIntegrated_fused.push_back(instance);
+    }
+    for (size_t level = 2; level <= MaxLevel; ++level) {
       // we have to fill in the remainder values in the LongRangeMap by hand
       // weight times correct charge density of the same level
-      // NOTE: potential for level 1 is not calculated as saturation hydrogen
-      // are not removed on this level yet
-      const size_t potentiallevel = level < 2 ? 0 : (level-2);
       const SamplingGrid &charge_weight =
           boost::fusion::at_key<MPQCDataFused::sampled_grid>(Result_Grid_fused[level-1]);
-      SamplingGrid full_sample_solution =
-          fullsolutionData[potentiallevel].sampled_potential;
+      SamplingGrid full_sample_solution = fullsolutionData[level-2].sampled_potential;
       const SamplingGrid &short_range_correction =
           boost::fusion::at_key<VMGDataFused::sampled_potential>(Result_LongRange_fused[level-1]);