Changeset 94db13 for src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp

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.hpp (modified) (3 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp

@@ -87 +87 @@
   }
 
+  const bool hasLongRangeForces() const
+  { return hasForces; }
+
 private:
   void initLookups(
@@ -100 +103 @@
   IndexSetContainer::ptr container;
   SubsetMap::ptr subsetmap;
+  //!> indicates whether the longrange results contain VMG forces data or not
+  bool hasForces;
 
 public:
   //!> results per level of summed up sampled grid charge
   std::vector<MPQCDataGridMap_t> Result_Grid_fused;
-  //!> results per level of summed up long range energy and forces
+  //!> results per level of summed up long range energies
   std::vector<VMGDataMap_t> Result_LongRange_fused;
+  //!> results per level of summed up long range forces
+  std::vector<VMGDataForceMap_t> Result_ForceLongRange_fused;
   //!> results per level of summed up long range potential grids
   std::vector<VMGDataGridMap_t> Result_GridLongRange_fused;
@@ -113 +120 @@
   //!> 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 energy and forces
+  //!> results per IndexSet of summed up long range energies
   std::map<IndexSet::ptr, std::pair<VMGDataMap_t, VMGDataMap_t> > Result_perIndexSet_LongRange;
+  //!> results per IndexSet of summed up long range forces
+  std::map<IndexSet::ptr, std::pair<VMGDataForceMap_t, VMGDataForceMap_t> > Result_perIndexSet_LongRange_Force;
   //!> results per IndexSet of summed up long range potential grids
   std::map<IndexSet::ptr, std::pair<VMGDataGridMap_t, VMGDataGridMap_t> > Result_perIndexSet_LongRange_Grid;