Changeset 94db13 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:

20bb3b

Parents:

83a425

git-author:

Frederik Heber <heber@…> (10/25/14 21:56:32)

git-committer:

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

Message:

Again changes to obtain correct longrange forces, also forces are optional.

• renamed particle_forces -> forces to make it consistent with MPQCData_Fused.
• MPQCData_Fused and VMGData_Fused are structs and no longer namespace as the latter cannot serve as template arguments.
• split off forces in VMGData into VMGDataForceMap_t and VMGDataForceVector_t.
• changed ConvertMPQCDataToForceMap() into template function ConvertDataToForceMap(), working also on VMGDataForceMap_t.
• this required changes in FragmentationShortRangeResults.
• FragmentationLongRangeResults now also converts the longrange forces correctly.
• AnalyseFragmentResults now prints also a ..VMGForces.dat file.
• VMGData's forces are now optional to some degree and analysis chain can deal with it.
• introducing forces we must still maintain working code when results without forces are calculated (e.g. as in the regression tests). Hence, a boolean im VMGData and FragmentationLongRangeResults states whether forces have been found or not and whether these should be summed up or not subsequently.

File:

• src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp (modified) (2 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);
@@ -125 +126 @@
         longrangeData, VMGMatrixNrLookup, container, subsetmap,
         Result_LongRange_fused, Result_perIndexSet_LongRange);
+
+    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));
+    }
 
     // then sum up