Changeset 67fec1 for src/Fragmentation/Automation/FragmentationResults.cpp

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:

cd2591

Parents:

82cbe4

git-author:

Frederik Heber <heber@…> (09/13/12 08:17:08)

git-committer:

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

Message:

Changed VMGDataMap to contain entries for electron, nuclei, and total contributions.

• due to now sampled potential for nuclei, we store these in the table file as well and also the difference as the total contribution.

File:

• src/Fragmentation/Automation/FragmentationResults.cpp (modified) (2 diffs)

src/Fragmentation/Automation/FragmentationResults.cpp

@@ -162 +162 @@
       // 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.;
+      boost::fusion::at_key<VMGDataFused::electron_longrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::electron_shortrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::nuclei_longrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::nuclei_shortrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::total_longrange>(instance) = 0.;
+      boost::fusion::at_key<VMGDataFused::total_shortrange>(instance) = 0.;
       Result_LongRangeIntegrated_fused.push_back(instance);
     }
@@ -174 +176 @@
           boost::fusion::at_key<MPQCDataFused::sampled_grid>(Result_Grid_fused[level-1]);
       SamplingGrid full_sample_solution = fullsolutionData[level-2].sampled_potential;
+      full_sample_solution *= charge_weight;
       const SamplingGrid &short_range_correction =
           boost::fusion::at_key<VMGDataFused::sampled_potential>(Result_LongRange_fused[level-1]);
-  //    LOG(0, "Remaining long-range energy from energy_potential is " << full_sample_solution.integral()-epotentialSummer.getFullContribution() << ".");
       full_sample_solution -= short_range_correction;
+      double full_solution_energy = fullsolutionData[level-2].e_long;
+      const double short_range_energy =
+          boost::fusion::at_key<VMGDataFused::energy_long>(Result_LongRange_fused[level-1]);
+      full_solution_energy -= short_range_energy;
 
       // multiply element-wise with charge distribution
       VMGDataLongRangeMap_t instance;
-//      boost::fusion::at_key<VMGDataFused::potential_longrange>(instance) = full_sample_solution.integral();
-////      LOG(0, "Remaining long-range potential integral of level " << level << " is "
-////          << full_sample_solution.integral() << ".");
-//      boost::fusion::at_key<VMGDataFused::potential_shortrange>(instance) = short_range_correction.integral();
-////      LOG(0, "Short-range correction potential integral of level " << level << " is "
-////          << short_range_correction.integral() << ".");
-      boost::fusion::at_key<VMGDataFused::energy_longrange>(instance) = full_sample_solution.integral();
-      LOG(0, "Remaining long-range energy from potential integral of level " << level << " is "
-          << full_sample_solution.integral() << ".");
-      boost::fusion::at_key<VMGDataFused::energy_shortrange>(instance) = short_range_correction.integral();
-      LOG(0, "Short-range correction energy from potential integral of level " << level << " is "
-          << short_range_correction.integral() << ".");
+      boost::fusion::at_key<VMGDataFused::electron_longrange>(instance) = .5*full_sample_solution.integral();
+//      LOG(0, "Remaining long-range potential integral of level " << level << " is "
+//          << full_sample_solution.integral() << ".");
+      boost::fusion::at_key<VMGDataFused::electron_shortrange>(instance) = .5*short_range_correction.integral();
+//      LOG(0, "Short-range correction potential integral of level " << level << " is "
+//          << short_range_correction.integral() << ".");
+      boost::fusion::at_key<VMGDataFused::nuclei_longrange>(instance) = full_solution_energy;
+//      LOG(0, "Remaining long-range energy from potential integral of level " << level << " is "
+//          << full_solution_energy << ".");
+      boost::fusion::at_key<VMGDataFused::nuclei_shortrange>(instance) = short_range_energy;
+//      LOG(0, "Short-range correction energy from potential integral of level " << level << " is "
+//          << short_range_energy << ".");
+      boost::fusion::at_key<VMGDataFused::total_longrange>(instance) =
+          boost::fusion::at_key<VMGDataFused::electron_longrange>(instance) - full_solution_energy;
+      boost::fusion::at_key<VMGDataFused::total_shortrange>(instance) =
+          boost::fusion::at_key<VMGDataFused::electron_shortrange>(instance) - short_range_energy;
       Result_LongRangeIntegrated_fused.push_back(instance);
     }