Changeset d76d65 for src/Actions

Timestamp:

Apr 29, 2014, 12:42:44 PM (11 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:

5eaa23

Parents:

5c78e3

git-author:

Frederik Heber <heber@…> (08/30/13 21:07:00)

git-committer:

Frederik Heber <heber@…> (04/29/14 12:42:44)

Message:

FIX: MPQCDataFragmentMap_t can be summed up in FragmentationShortRangeResults already.

• removed from FragmentationLongRangeResults and FragmentationChargeDensity.
• this allows to store also short-range only homologies (and calculate potentials without long-range info).

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (4 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -295 +295 @@
     // obtain fragment
     std::map<IndexSet::ptr, std::pair< MPQCDataFragmentMap_t, MPQCDataFragmentMap_t> >::const_iterator fragmentiter
-        = longrangeresults.Result_perIndexSet_Fragment.find(index);
-    ASSERT( fragmentiter != longrangeresults.Result_perIndexSet_Fragment.end(),
+        = shortrangeresults.Result_perIndexSet_Fragment.find(index);
+    ASSERT( fragmentiter != shortrangeresults.Result_perIndexSet_Fragment.end(),
         "appendToHomologyFile() - cannot find index "+toString(*index)
         +" in FragmentResults.");
@@ -357 +357 @@
     for (HomologyContainer::container_t::const_iterator iter =
         homology_container.begin(); iter != homology_container.end(); ++iter) {
-      LOG(2, "DEBUG: graph " << iter->first
+      std::stringstream output;
+      output << "DEBUG: graph " << iter->first
           << " has Fragment " << iter->second.fragment
-          << ", associated energy " << iter->second.energy
-          << ", and sampled grid integral " << iter->second.charge_distribution.integral()
-          << ".");
+          << ", associated energy " << iter->second.energy;
+      if (iter->second.containsGrids)
+        output  << ", and sampled grid integral " << iter->second.charge_distribution.integral();
+      output << ".";
+      LOG(2, output.str());
     }
   }
@@ -610 +613 @@
   if (DoLongrange) {
     if ( World::getInstance().getAllAtoms().size() == 0) {
-      ELOG(1, "Please load the full molecule into the world before starting this action.");
+      ELOG(1, "Please load the full molecule intostd::map<JobId_t, VMGData> longrangeData the world before starting this action.");
       return Action::failure;
     }
@@ -640 +643 @@
     // append all keysets to homology file
     appendToHomologies(shortrangeresults, longrangeresults, params.DoStoreGrids.get());
+  } else {
+    // append all keysets to homology file with short-range info only (without grids)
+    std::map<JobId_t, VMGData> longrangeData;
+    FragmentationLongRangeResults longrangeresults(
+        shortrangedata,longrangeData,keysets, forcekeysets);
+    appendToHomologies(shortrangeresults, longrangeresults, false);
   }
 #else
   if (DoLongrange)
     ELOG(2, "File contains long-range information but long-range analysis capability not compiled in.");
+
+  // append all keysets to homology file with short-range info only (without grids)
+  {
+    std::map<JobId_t, VMGData> longrangeData;
+    FragmentationLongRangeResults longrangeresults(
+        shortrangedata,longrangeData,keysets, forcekeysets);
+    appendToHomologies(shortrangeresults, longrangeresults, false);
+  }
 #endif