Changeset d56e21 for src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

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:

6a5eb2

Parents:

91e7658

git-author:

Frederik Heber <heber@…> (05/26/16 15:36:26)

git-committer:

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

Message:

Added padWithZerosForEvenNumberedSamples(), required by downsample().

• added unit test function.

File:

• src/Fragmentation/Summation/SetValues/SamplingGrid.cpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -780 +780 @@
 }
 
+void SamplingGrid::padWithZerosForEvenNumberedSamples()
+{
+  size_t wbegin_index[NDIM];
+  size_t wend_index[NDIM];
+  size_t wlength_index[NDIM];
+  getDiscreteWindowIndices(wbegin_index, wlength_index, wend_index);
+
+  // calculate new window (always extend it such that both indices are even)
+  bool changed = false;
+  size_t wnewbegin_index[NDIM];
+  size_t wnewend_index[NDIM];
+  for(size_t i=0;i<NDIM;++i) {
+    // We require begin and end of window on even indices (and inside grid).
+    wnewbegin_index[i] = wbegin_index[i];
+    if ((wnewbegin_index[i] % (size_t)2) != 0) {
+      if (wnewbegin_index[i] > 0)
+        --wnewbegin_index[i];
+      else
+        wnewbegin_index[i] = 0;
+      changed = true;
+    }
+    wnewend_index[i] = wend_index[i];
+    if ((wnewend_index[i] % (size_t)2) != 0) {
+      if (wnewend_index[i] < getGridPointsPerAxis())
+        ++wnewend_index[i];
+      else
+        wnewend_index[i] = getGridPointsPerAxis();
+      changed = true;
+    }
+    ASSERT( (wbegin_index[i] >= 0) && (wend_index[i] <= getGridPointsPerAxis()),
+        "SamplingGrid::padWithZerosForEvenNumberedSamples() - indices "
+        +toString(wbegin_index[i])+" and "+toString(wend_index[i])+" larger than grid "
+        +toString(getGridPointsPerAxis())+".");
+  }
+  if (changed) {
+    double begin_newwindow[NDIM];
+    double end_newwindow[NDIM];
+    for(size_t i=0;i<NDIM;++i) {
+      const double delta = getDeltaPerAxis(i);
+      begin_newwindow[i] = begin[i]+delta*wnewbegin_index[i];
+      end_newwindow[i] = begin[i]+delta*wnewend_index[i];
+    }
+    // extend window
+    extendWindow(begin_newwindow, end_newwindow);
+  }
+  ASSERT( getWindowGridPoints() % (size_t)8 == 0,
+      "SamplingGrid::padWithZerosForEvenNumberedSamples() - new size "
+      +toString(getWindowGridPoints())+" is still not divisible by 8.");
+}
+
 void SamplingGrid::downsample(
     SamplingGrid& instance,