Changeset 4a3df8 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

Timestamp:

Sep 14, 2016, 6:42:53 PM (9 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:

11edf0

Parents:

2ebfd7

git-author:

Frederik Heber <heber@…> (03/11/16 00:17:35)

git-committer:

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

Message:

Fragmentation.. and ..AutomationAction accept a desired maximum mesh-width.

• this mesh width gives the greatest mesh width that is still acceptable for the fragment grids and if unequal to 0 initiates fragment grids calculated at a possibly higher grid-level than the full solution.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -66 +66 @@
 #include "Fragmentation/Automation/MPQCCommandFragmentController.hpp"
 #endif
+#include "Fragmentation/Exporters/ExportGraph_ToJobs.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
 #include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
@@ -151 +152 @@
 }
 
+static void downsampleChargeData(
+    const std::map<JobId_t, MPQCData> &_shortrangedata,
+    const SamplingGridProperties &_domain,
+    std::map<JobId_t, MPQCData> &_shortrangedata_downsampled
+    )
+{
+  for (std::map<JobId_t, MPQCData>::const_iterator iter = _shortrangedata.begin();
+      iter != _shortrangedata.end(); ++iter) {
+    LOG(2, "INFO: Downsampling charge data from job " << iter->first);
+    MPQCData downsampled(_domain);
+    MPQCData::assignWithDownsampledGrid(downsampled, iter->second);
+    _shortrangedata_downsampled.insert( std::make_pair( iter->first, downsampled ) );
+  }
+}
+
 ActionState::ptr FragmentationFragmentationAutomationAction::performCall() {
   boost::asio::io_service io_service;
@@ -270 +286 @@
 
   // obtain combined charge density
+  std::map<JobId_t, MPQCData> shortrangedata_downsampled;
+  SamplingGridProperties domain(ExportGraph_ToJobs::getDomainGrid(params.level.get()));
+  downsampleChargeData(shortrangedata, domain, shortrangedata_downsampled);
   FragmentationChargeDensity summedChargeDensity(
-      shortrangedata,
+      shortrangedata_downsampled,
       FragmentJobQueue::getInstance().getKeySets());
   const std::vector<SamplingGrid> full_sample = summedChargeDensity.getFullSampledGrid();