Changeset 94db13 for src/Fragmentation/Summation/Converter

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/Converter/DataConverter.hpp (modified) (2 diffs)

src/Fragmentation/Summation/Converter/DataConverter.hpp

@@ -113 +113 @@
 #endif
 
-inline void convertMPQCDatatoForceMap(
-    const std::map<JobId_t, MPQCData> &fragmentData,
+template <class datatype, class dataforcemap, class dataforcefused>
+inline void convertDatatoForceMap(
+    const std::map<JobId_t, datatype> &fragmentData,
     const KeySetsContainer &ForceKeySet,
-    std::map<JobId_t, MPQCDataForceMap_t> &MPQCData_Force_fused)
+    std::map<JobId_t, dataforcemap> &Data_Force_fused)
 {
   // forces
   ASSERT( ForceKeySet.KeySets.size() == fragmentData.size(),
       "FragmentationAutomationAction::performCall() - indices and fragmentData differ in size.");
-  MPQCData_Force_fused.clear();
-  std::map<JobId_t, MPQCData>::const_iterator dataiter = fragmentData.begin();
+  Data_Force_fused.clear();
+  typename std::map<JobId_t, datatype>::const_iterator dataiter = fragmentData.begin();
   KeySetsContainer::ArrayOfIntVectors::const_iterator arrayiter = ForceKeySet.KeySets.begin();
   for(;dataiter != fragmentData.end(); ++dataiter, ++arrayiter) {
-    const MPQCData &extractedData = dataiter->second;
-    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
-    MPQCDataForceMap_t instance;
+    const datatype &extractedData = dataiter->second;
+    LOG(4, "DEBUG: Current extracted Data is " << extractedData << ".");
+    dataforcemap instance;
     // must convert int to index_t
     if (DoLog(5)) {
@@ -138 +139 @@
     }
     IndexedVectors::indices_t indices(arrayiter->begin(), arrayiter->end());
-    boost::fusion::at_key<MPQCDataFused::forces>(instance) =
+    boost::fusion::at_key<typename dataforcefused::forces>(instance) =
         IndexedVectors(indices, extractedData.forces);
-    MPQCData_Force_fused.insert( std::make_pair(dataiter->first, instance) );
+    Data_Force_fused.insert( std::make_pair(dataiter->first, instance) );
   }
 }