Changeset b5134a for src/Actions

Timestamp:

Sep 14, 2016, 6:43:45 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_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:

ebadb4

Parents:

409a05

git-author:

Frederik Heber <heber@…> (06/12/16 08:44:02)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:45)

Message:

Split operations in FragmentationChargeDensity into cstor and operator().

• adapted AnalyseFragmentationResultsAction, FragmentationAutomationAction, and FragmentationLongRangeResults who use the class.

Location:

src/Actions/FragmentationAction

Files:

• AnalyseFragmentationResultsAction.cpp (modified) (1 diff)
• FragmentationAutomationAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -696 +696 @@
           "FragmentationAnalyseFragmentationResultsAction::performCall() - downsampled data still empty?");
     }
-    FragmentationChargeDensity summedChargeDensity(shortrangedata_downsampled, keysets);
+    FragmentationChargeDensity summedChargeDensity(shortrangedata_downsampled);
+    summedChargeDensity(shortrangedata_downsampled, keysets);
     const std::vector<SamplingGrid> full_sample = summedChargeDensity.getFullSampledGrid();
 

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -276 +276 @@
   GridDownsampler::downsample(shortrangedata, domain, shortrangedata_downsampled);
   FragmentationChargeDensity summedChargeDensity(
-      shortrangedata_downsampled,
+      shortrangedata);
+  summedChargeDensity(
+      shortrangedata,
       FragmentJobQueue::getInstance().getKeySets());
   const std::vector<SamplingGrid> full_sample = summedChargeDensity.getFullSampledGrid();