Changeset ebadb4 for src/Fragmentation

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:

45f4b6b

Parents:

b5134a

git-author:

Frederik Heber <heber@…> (06/12/16 08:26:13)

git-committer:

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

Message:

FragmentationChargeDensity requires additional zeroinstance in cstor.

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationChargeDensity.cpp (modified) (2 diffs)
• FragmentationChargeDensity.hpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp

@@ -74 +74 @@
 void FragmentationChargeDensity::operator()(
   const std::map<JobId_t,MPQCData> &fragmentData,
-  const KeySetsContainer &KeySet)
+  const KeySetsContainer &KeySet,
+  const SamplingGrid &_zero_globalgrid)
 {
   /// prepare for OrthogonalSummation
@@ -86 +87 @@
   OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t> gridsummation(
       fragmentData);
+  // set zero instance of global level
+  gridsummation.setZeroInstance<MPQCDataFused::sampled_grid>(_zero_globalgrid);
   // and sum up
   gridsummation(MatrixNrLookup, container, subsetmap,

src/Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp

@@ -48 +48 @@
    * @param fragmentData MPQCData resulting from the jobs, each associated to a job
    * @param KeySet KeySets of all (non-hydrogen) atoms
+   * @param _zero_globalgrid zero grid to use in summation (i.e. to enforce
+   *        downsample() in summation)
    */
   void operator()(
       const std::map<JobId_t,MPQCData> &fragmentData,
-      const KeySetsContainer& KeySet);
+      const KeySetsContainer& KeySet,
+      const SamplingGrid &_zero_globalgrid);
 
   std::vector<SamplingGrid> getFullSampledGrid();