Changeset 5a5196 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:

a82602

Parents:

d4f31f

git-author:

Frederik Heber <heber@…> (09/07/12 15:20:22)

git-committer:

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

Message:

FIX: Now we OrthogonalSumPerLevel potential * charge per fragment.

• otherwise the short_range_correction yields the full coulomb interaction and we obtain zero for the remaining long_range energy.

File:

• src/Fragmentation/Automation/FragmentationResults.cpp (modified) (3 diffs)

src/Fragmentation/Automation/FragmentationResults.cpp

@@ -60 +60 @@
 FragmentationResults::FragmentationResults(
     const std::map<JobId_t,MPQCData> &fragmentData,
-    const std::map<JobId_t,VMGData> &longrangeData,
+    std::map<JobId_t,VMGData> &longrangeData,
     const std::vector<VMGData> &fullsolutionData,
     const std::string &KeySetFilename,
@@ -133 +133 @@
       OrthogonalSumUpPerLevel<MPQCDataFragmentMap_t, MPQCData, MPQCDataFragmentVector_t>(
           fragmentData, MPQCMatrixNrLookup, container, subsetmap);
+
+    // multiply each short-range potential with the respective charge
+    std::map<JobId_t,MPQCData>::const_iterator mpqciter = fragmentData.begin();
+    std::map<JobId_t,VMGData>::iterator vmgiter = longrangeData.begin();
+    for (; vmgiter != longrangeData.end(); ++mpqciter, ++vmgiter) {
+      vmgiter->second.sampled_potential *= mpqciter->second.sampled_grid;
+    }
+    // then sum up
     Result_LongRange_fused =
       OrthogonalSumUpPerLevel<VMGDataMap_t, VMGData, VMGDataVector_t>(
@@ -173 +181 @@
       // 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 "
+//      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::potential_shortrange>(instance) = short_range_correction.integral();
-      LOG(0, "Short-range correction potential integral of level " << level << " is "
+      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::energy_longrange>(instance) = full_sample_solution.integral(charge_weight);
-      LOG(0, "Remaining long-range energy from potential integral of level " << level << " is "
-          << full_sample_solution.integral(charge_weight) << ".");
-      boost::fusion::at_key<VMGDataFused::energy_shortrange>(instance) = short_range_correction.integral(charge_weight);
-      LOG(0, "Short-range correction energy from potential integral of level " << level << " is "
-          << short_range_correction.integral(charge_weight) << ".");
       Result_LongRangeIntegrated_fused.push_back(instance);
     }