Changeset 45f4b6b 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:

4c648a

Parents:

ebadb4

git-author:

Frederik Heber <heber@…> (06/12/16 08:35:06)

git-committer:

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

Message:

FragmentationLongRangeResults requires additional zeroinstance in operator.

• Extra charge summation in FragmentationLongRangeResults needs to set zero instance, too.

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationLongRangeResults.cpp (modified) (3 diffs)
• FragmentationLongRangeResults.hpp (modified) (2 diffs)

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -104 +104 @@
     const std::vector<VMGData> &fullsolutionData,
     const std::vector<SamplingGrid> &full_sample,
+    const SamplingGrid &_zero_globalgrid,
     const IndexedVectors::indices_t &_implicit_charges_indices)
 {
@@ -115 +116 @@
     OrthogonalSumUpPerLevel<MPQCDataGridMap_t, MPQCData, MPQCDataGridVector_t>
         chargesummation(fragmentData);
+    // charges and potential use same grid, hence same zero instance
+    chargesummation.setZeroInstance<MPQCDataFused::sampled_grid>(_zero_globalgrid);
     chargesummation(MPQCMatrixNrLookup, container, subsetmap, Result_Grid_fused, 
         Result_perIndexSet_Grid);
@@ -167 +170 @@
     OrthogonalSumUpPerLevel<VMGDataGridMap_t, VMGData, VMGDataGridVector_t> vmggridsummation(
         longrangeData);
+    vmggridsummation.setZeroInstance<VMGDataFused::sampled_potential>(_zero_globalgrid);
+    vmggridsummation.setZeroInstance<VMGDataFused::both_sampled_potential>(_zero_globalgrid);
     vmggridsummation(VMGMatrixNrLookup, container, subsetmap,
         Result_GridLongRange_fused, Result_perIndexSet_LongRange_Grid);

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp

@@ -65 +65 @@
    * @param fullsolutionData long-range solution
    * @param full_sample sampled density
+   * @param _zero_globalgrid zero instance to use in summation, i.e. to
+   *        enforce coarser grid on the global level for both potential
+   *        grids
    * @param _implicit_charges_indices indices of implicit charges that do not
    *        belong to other fragments (we obtain forces for those from the
@@ -74 +77 @@
       const std::vector<VMGData> &fullsolutionData,
       const std::vector<SamplingGrid> &full_sample,
+      const SamplingGrid &_zero_globalgrid,
       const IndexedVectors::indices_t &_implicit_charges_indices = IndexedVectors::indices_t());