Changeset 52a789 for src/Actions

Timestamp:

Sep 14, 2016, 6:42:53 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

760fa22

Parents:

11edf0

git-author:

Frederik Heber <heber@…> (05/29/16 17:05:43)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:42:53)

Message:

AnalyseFragmentationResultsAction now uses downsampled charge grids from results container.

File:

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

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -64 +64 @@
 #include "Atom/atom.hpp"
 #include "Element/element.hpp"
+#include "Fragmentation/Exporters/ExportGraph_ToJobs.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
@@ -82 +83 @@
 #if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
 #include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
+#include "Fragmentation/Summation/Containers/GridDownsampler.hpp"
 #include "Fragmentation/Summation/Containers/VMGData.hpp"
 #include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
@@ -681 +683 @@
     }
 
-    FragmentationChargeDensity summedChargeDensity(shortrangedata,keysets);
+    std::map<JobId_t, VMGData> longrangeData = container.getLongRangeResults();
+
+    std::map<JobId_t, MPQCData> shortrangedata_downsampled;
+    {
+      ASSERT( !longrangeData.empty(),
+          "FragmentationAnalyseFragmentationResultsAction::performCall() - longrangeData is empty?");
+      // get required level from longrange full potential solution
+      const int level = longrangeData.rbegin()->second.sampled_potential.level;
+      SamplingGridProperties domain(ExportGraph_ToJobs::getDomainGrid(level));
+      GridDownsampler::downsample(shortrangedata, domain, shortrangedata_downsampled);
+      ASSERT( !shortrangedata_downsampled.empty(),
+          "FragmentationAnalyseFragmentationResultsAction::performCall() - downsampled data still empty?");
+    }
+    FragmentationChargeDensity summedChargeDensity(shortrangedata_downsampled, keysets);
     const std::vector<SamplingGrid> full_sample = summedChargeDensity.getFullSampledGrid();
 
-    std::map<JobId_t, VMGData> longrangeData = container.getLongRangeResults();
     // remove full solution corresponding to full_sample from map (must be highest ids), has to be treated extra
     std::map<JobId_t, VMGData>::iterator iter = longrangeData.end();
@@ -715 +729 @@
 
     FragmentationLongRangeResults longrangeresults(
-        shortrangedata,longrangeData,keysets, forcekeysets);
+        shortrangedata, longrangeData, keysets, forcekeysets);
     longrangeresults(
         shortrangedata,