Changeset 3690e4 for src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

Timestamp:

Feb 2, 2016, 5:50:29 PM (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:

9ae11c

Parents:

d1831e (diff), 62d092 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1

File:

• src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) (5 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -65 +65 @@
     const KeySetsContainer& _ForceKeySet) :
     KeySet(_KeySet),
-    ForceKeySet(_ForceKeySet)
+    ForceKeySet(_ForceKeySet),
+    hasForces((!longrangeData.empty()) && (longrangeData.begin()->second.hasForces))
 {
   initLookups(fragmentData, longrangeData);
@@ -126 +127 @@
         Result_LongRange_fused, Result_perIndexSet_LongRange);
 
+    IndexedVectors::indices_t fullindices;
+    if (hasLongRangeForces()) {
+      // force has extra data converter (this is similar to MPQCData's forces
+      std::map<JobId_t, VMGDataForceMap_t> VMGData_Force_fused;
+      convertDatatoForceMap<VMGData, VMGDataForceMap_t, VMGDataFused>(
+          longrangeData, ForceKeySet, VMGData_Force_fused);
+      Result_ForceLongRange_fused.resize(MaxLevel); // we need the results of correct size already
+      AllLevelOrthogonalSummator<VMGDataForceMap_t> forceSummer(
+                  subsetmap,
+                  VMGData_Force_fused,
+                  container->getContainer(),
+                  VMGMatrixNrLookup,
+                  Result_ForceLongRange_fused,
+                  Result_perIndexSet_LongRange_Force);
+      boost::mpl::for_each<VMGDataForceVector_t>(boost::ref(forceSummer));
+      // build full force index set
+      KeySetsContainer::ArrayOfIntVectors::const_iterator arrayiter = ForceKeySet.KeySets.begin();
+      std::set<IndexedVectors::index_t> sorted_indices;
+      for (;arrayiter != ForceKeySet.KeySets.end(); ++arrayiter) {
+        sorted_indices.insert(arrayiter->begin(), arrayiter->end());
+      }
+      sorted_indices.erase(-1);
+      fullindices.insert(fullindices.begin(), sorted_indices.begin(), sorted_indices.end());
+    }
+
+    // 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 +177 @@
       // 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;
@@ -202 +233 @@
           + boost::fusion::at_key<VMGDataFused::nuclei_shortrange>(instance);
       Result_LongRangeIntegrated_fused.push_back(instance);
+
+      if (hasLongRangeForces()) {
+        VMGDataLongRangeForceMap_t forceinstance;
+        IndexedVectors fullforces( fullindices, fullsolutionData[level-1].forces);
+        IndexedVectors longrangeforces =
+            boost::fusion::at_key<VMGDataFused::forces>(Result_ForceLongRange_fused[level-1]);
+        boost::fusion::at_key<VMGDataFused::forces_shortrange>(forceinstance) =
+            fullforces;
+        fullforces -= longrangeforces;
+        boost::fusion::at_key<VMGDataFused::forces_longrange>(forceinstance) =
+            fullforces;
+        Result_ForcesLongRangeIntegrated_fused.push_back(forceinstance);
+      }
     }
 //    {
@@ -207 +251 @@
 //      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