Changeset ff347f for src/Fragmentation/Summation

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.

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationLongRangeResults.cpp (modified) (3 diffs)
• FragmentationLongRangeResults.hpp (modified) (1 diff)
• VMGDataFused.hpp (modified) (1 diff)
• VMGDataMap.hpp (modified) (1 diff)
• VMGData_printKeyNames.hpp (modified) (1 diff)

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);
+      }
     }
 //    {

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp

@@ -117 +117 @@
   //!> results per level of summed up long range true energy
   std::vector<VMGDataLongRangeMap_t> Result_LongRangeIntegrated_fused;
+  //!> results per level of summed up long range true forces
+  std::vector<VMGDataLongRangeForceMap_t> Result_ForcesLongRangeIntegrated_fused;
 
   //!> results per IndexSet of summed up sampled grid charge

src/Fragmentation/Summation/Containers/VMGDataFused.hpp

@@ -42 +42 @@
   struct total_shortrange {};
 
+  struct forces_longrange {};
+  struct forces_shortrange {};
 };
 

src/Fragmentation/Summation/Containers/VMGDataMap.hpp

@@ -96 +96 @@
 > VMGDataLongRangeVector_t;
 
+typedef boost::fusion::map<
+    boost::fusion::pair<VMGDataFused::forces_longrange, IndexedVectors >,
+    boost::fusion::pair<VMGDataFused::forces_shortrange, IndexedVectors >
+> VMGDataLongRangeForceMap_t;
+
+typedef boost::mpl::list<
+    VMGDataFused::forces_longrange,
+    VMGDataFused::forces_shortrange
+> VMGDataLongRangeForceVector_t;
+
 
 #endif /* VMGDATAMAP_HPP_ */

src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp

@@ -46 +46 @@
   (nuclei_shortrange) \
   (total_longrange) \
-  (total_shortrange)
+  (total_shortrange) \
+  (forces_longrange) \
+  (forces_shortrange)
 
 /// we take note of the number of keys in tokensequence as (local) loop bounds below