Changeset 2ebfd7 for src/Fragmentation

Timestamp:

Sep 14, 2016, 6:42:53 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, 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.

Location:

src/Fragmentation/Summation/Containers

Files:

• MPQCData.cpp (modified) (1 diff)
• MPQCData.hpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/MPQCData.cpp

@@ -105 +105 @@
 }
 
+void MPQCData::assignWithDownsampledGrid(
+    MPQCData &instance,
+    const MPQCData &other)
+{
+  if (&instance != &other) {
+    instance.energies = other.energies;
+    instance.forces = other.forces;
+    instance.DoLongrange = other.DoLongrange;
+    instance.DoValenceOnly = other.DoValenceOnly;
+    /** We need to return from the local grid of the fragment to the global
+     * grid and change the level in such a way that the gridpoints remain exactly
+     * the same.
+     */
+    SamplingGridProperties domain(instance.sampled_grid);
+    //!> we need to downsample by the difference in levels and by the smaller grid size
+    const double surplus_level = instance.sampled_grid.getSurplusLevel(other.sampled_grid);
+    ASSERT( fabs(surplus_level - round(surplus_level)) < std::numeric_limits<double>::epsilon()*1e4,
+        "MPQCData::assignWithDownsampledGrid() - surplus level is not integer: "
+        +toString(surplus_level));
+    const int downsample_level =
+        (other.sampled_grid.level - instance.sampled_grid.level) + round(surplus_level);
+    // downsample the stored grid values to the coarser grid
+    SamplingGrid::downsample(
+        instance.sampled_grid, other.sampled_grid,
+        other.sampled_grid.level - downsample_level);
+    // then we can simply take over
+#ifndef NDEBUG
+    const size_t window_gridpoints = instance.sampled_grid.getWindowGridPoints();
+#endif
+    static_cast<SamplingGridProperties &>(instance.sampled_grid) = domain;
+    ASSERT(instance.sampled_grid.getWindowGridPoints() == window_gridpoints,
+        "MPQCData::assignWithDownsampledGrid() - number of window gridpoints is "
+        +toString(instance.sampled_grid.getWindowGridPoints())+" and was "+toString(window_gridpoints));
+    instance.positions = other.positions;
+    instance.charges = other.charges;
+    instance.times = other.times;
+    instance.accuracy = other.accuracy;
+    instance.desired_accuracy = other.desired_accuracy;
+  }
+}
+
 std::ostream & operator<<(std::ostream &ost, const MPQCData &data)
 {

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