Changeset 83a425 for src/Fragmentation/Summation

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/Fragmentation/Summation

Files:

• Containers/FragmentationLongRangeResults.cpp (modified) (3 diffs)
• Containers/FragmentationLongRangeResults.hpp (modified) (2 diffs)
• Containers/VMGDataMap.hpp (modified) (2 diffs)
• Converter/DataConverter.hpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -126 +126 @@
         Result_LongRange_fused, Result_perIndexSet_LongRange);
 
+    // then sum up
+    OrthogonalSumUpPerLevel<VMGDataGridMap_t, VMGData, VMGDataGridVector_t>(
+        longrangeData, VMGMatrixNrLookup, container, subsetmap,
+        Result_GridLongRange_fused, Result_perIndexSet_LongRange_Grid);
+
     Result_LongRangeIntegrated_fused.reserve(MaxLevel);
     // NOTE: potential for level 1 is wrongly calculated within a molecule
@@ -146 +151 @@
       // the full solution.
       const SamplingGrid &short_range_correction =
-          boost::fusion::at_key<VMGDataFused::sampled_potential>(Result_LongRange_fused[level-1]);
+          boost::fusion::at_key<VMGDataFused::sampled_potential>(Result_GridLongRange_fused[level-1]);
       double electron_short_range_energy = short_range_correction.integral();
       full_sample_solution -= short_range_correction;
@@ -207 +212 @@
 //      SamplingGrid full_sample_solution = fullsolutionData.back().sampled_potential;
 //      const SamplingGrid &short_range_correction =
-//          boost::fusion::at_key<VMGDataFused::sampled_potential>(Result_LongRange_fused.back()).getFullContribution();
+//          boost::fusion::at_key<VMGDataFused::sampled_potential>(Result_GridLongRange_fused.back()).getFullContribution();
 //      full_sample_solution -= short_range_correction;
 //      // multiply element-wise with charge distribution

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp

@@ -104 +104 @@
   //!> results per level of summed up sampled grid charge
   std::vector<MPQCDataGridMap_t> Result_Grid_fused;
-  //!> results per level of summed up long range potential grids and energy
+  //!> results per level of summed up long range energy and forces
   std::vector<VMGDataMap_t> Result_LongRange_fused;
+  //!> results per level of summed up long range potential grids
+  std::vector<VMGDataGridMap_t> Result_GridLongRange_fused;
   //!> results per level of summed up long range true energy
   std::vector<VMGDataLongRangeMap_t> Result_LongRangeIntegrated_fused;
@@ -111 +113 @@
   //!> results per IndexSet of summed up sampled grid charge
   std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t,MPQCDataGridMap_t> > Result_perIndexSet_Grid;
-  //!> results per IndexSet of summed up long range potential grids and energy
+  //!> results per IndexSet of summed up long range energy and forces
   std::map<IndexSet::ptr, std::pair<VMGDataMap_t, VMGDataMap_t> > Result_perIndexSet_LongRange;
+  //!> results per IndexSet of summed up long range potential grids
+  std::map<IndexSet::ptr, std::pair<VMGDataGridMap_t, VMGDataGridMap_t> > Result_perIndexSet_LongRange_Grid;
   // we don't need the map pendant for Result_LongRangeIntegrated_fused, as this
   // quantity makes sense only level-wise

src/Fragmentation/Summation/Containers/VMGDataMap.hpp

@@ -33 +33 @@
  */
 typedef boost::fusion::map<
-    boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
-    boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >,
     boost::fusion::pair<VMGDataFused::nuclei_long, double >,
     boost::fusion::pair<VMGDataFused::electron_long, double >,
@@ -41 +39 @@
 
 typedef boost::mpl::list<
-    VMGDataFused::sampled_potential,
-    VMGDataFused::both_sampled_potential,
     VMGDataFused::nuclei_long,
     VMGDataFused::electron_long,
         VMGDataFused::particle_forces
 > VMGDataVector_t;
+
+typedef boost::fusion::map<
+    boost::fusion::pair<VMGDataFused::sampled_potential, SamplingGrid >,
+    boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >
+> VMGDataGridMap_t;
+
+typedef boost::mpl::list<
+    VMGDataFused::sampled_potential,
+    VMGDataFused::both_sampled_potential
+> VMGDataGridVector_t;
 
 /** This boost::fusion map defines key-value or rather key-type pairs with

src/Fragmentation/Summation/Converter/DataConverter.hpp

@@ -88 +88 @@
     LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
     VMGDataMap_t instance;
+    boost::fusion::at_key<VMGDataFused::nuclei_long>(instance) = extractedData.nuclei_long;
+    boost::fusion::at_key<VMGDataFused::electron_long>(instance) = extractedData.electron_long;
+    VMGData_fused.insert( std::make_pair(dataiter->first, instance) );
+  }
+}
+
+template <>
+inline void convertDataTo<VMGData, VMGDataGridMap_t>(
+    const std::map<JobId_t, VMGData> &longrangeData,
+    std::map<JobId_t, VMGDataGridMap_t> &VMGData_fused)
+{
+  // energy_t
+  VMGData_fused.clear();
+  for(std::map<JobId_t, VMGData>::const_iterator dataiter = longrangeData.begin();
+      dataiter != longrangeData.end(); ++dataiter) {
+    const VMGData &extractedData = dataiter->second;
+    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
+    VMGDataGridMap_t instance;
     boost::fusion::at_key<VMGDataFused::sampled_potential>(instance) = extractedData.sampled_potential;
     boost::fusion::at_key<VMGDataFused::both_sampled_potential>(instance) = extractedData.both_sampled_potential;
-    boost::fusion::at_key<VMGDataFused::nuclei_long>(instance) = extractedData.nuclei_long;
-    boost::fusion::at_key<VMGDataFused::electron_long>(instance) = extractedData.electron_long;
     VMGData_fused.insert( std::make_pair(dataiter->first, instance) );
   }