Changeset ff347f for src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

Timestamp:

Oct 13, 2015, 8:12:54 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:

6e73f5

Parents:

20bb3b

git-author:

Frederik Heber <heber@…> (02/07/15 11:21:09)

git-committer:

Frederik Heber <heber@…> (10/13/15 20:12:54)

Message:

Added gathering of full and longrange forces into extra file.

• added new structs to VMGDataFusedMap for summation.
• tempcommit: we do not have the full index set available, hence it just accumulated all indices from all fragments into a sorted set and use this in lieu of the full index set. We need to check how the full solution is constructed and how indices to the particles and their force vectors can be assigned.
• extended printFullSolution() by another table with short- and long-range forces.

File:

• src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) (3 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -127 +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
@@ -141 +142 @@
                   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());
     }
 
@@ -224 +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);
+      }
     }
 //    {