Changeset 2ebfd7 for src/Fragmentation/Summation/Containers/MPQCData.hpp

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:

4a3df8

Parents:

ec1aae

git-author:

Frederik Heber <heber@…> (06/08/16 13:22:46)

git-committer:

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

Message:

MPQCData::assignWithDownsampledGrid() uses downsample().

• in order to avoid any unnecessary copying of the grids we implemented an additional assignment-like function that copies all values but the grid which is first cut down to a desired level size. We use full weight restriction as is used in vmg's stencils.hpp.

File:

• src/Fragmentation/Summation/Containers/MPQCData.hpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/MPQCData.hpp

@@ -57 +57 @@
     return !(*this == other);
   }
+
+  /** Assignment operator with a downsampled grid.
+   *
+   * All values are taken over (with self-assignment check), but the grid
+   * is sampled down to the desired \a _level (left untouched if larger
+   * than grid level contained in \a other).
+   *
+   * \param instance instance to assign, containing desired grid and level
+   * \param other instance to get values and grid from
+   */
+  static void assignWithDownsampledGrid(
+      MPQCData &instance,
+      const MPQCData &other);
 
   /// Energie structure