Changeset c1948c for src/Fragmentation/Summation

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:

336da8

Parents:

c6da5e

git-author:

Frederik Heber <heber@…> (05/27/16 18:34:23)

git-committer:

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

Message:

Added getDiscreteWindowIndices() and getDiscreteWindowLengthPerAxis() to SamplingGrid.

Location:

src/Fragmentation/Summation/SetValues

Files:

• SamplingGrid.cpp (modified) (1 diff)
• SamplingGrid.hpp (modified) (2 diffs)
• SamplingGrid_inline.hpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -424 +424 @@
       boost::bind(addElements, _1, _2, boost::cref(prefactor)),
       sourcewindow);
+}
+
+void SamplingGrid::getDiscreteWindowIndices(
+    size_t _wbegin[NDIM],
+    size_t _wlength[NDIM],
+    size_t _wend[NDIM]) const
+{
+  const double round_offset =
+      (std::numeric_limits<size_t>::round_style == std::round_toward_zero) ?
+          0.5 : 0.; // need offset to get to round_toward_nearest behavior
+  for(size_t index=0;index<NDIM;++index) {
+    if (fabs(end[index] - begin[index]) > std::numeric_limits<double>::epsilon()*1e4) {
+      // we refrain from using floor/ceil as the window's starts and ends,
+      // the grids have to be compatible (equal level), should always be on
+      // discrete grid point locations.
+      const double delta = getDeltaPerAxis(index);
+      // delta is conversion factor from box length to discrete length, i.e. number of points
+      _wbegin[index] = (begin_window[index] - begin[index])/delta+round_offset;
+      _wlength[index] = (end_window[index] - begin_window[index])/delta+round_offset;
+      _wend[index] = (end_window[index] - begin[index])/delta+round_offset;
+    } else {
+      _wbegin[index] = 0;
+      _wlength[index] = 0;
+      _wend[index] = 0;
+    }
+    // total is used as safe-guard against loss due to discrete conversion
+    ASSERT( (_wend[index] - _wbegin[index]) == _wlength[index],
+        "SamplingGrid::getDiscreteWindowCopyIndices() - end - begin is not equal to length for "
+        +toString(index)+"th component.");
+  }
 }
 

src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

@@ -200 +200 @@
   const double getWindowLengthPerAxis(const size_t axis) const;
 
+  /** Returns the discrete length in grid cells of the window for the given \a axis.
+   *
+   * \param axis axis for which to get step length
+   * \return window length in grid cells for the given axis
+   */
+  const size_t getDiscreteWindowLengthPerAxis(const size_t axis) const;
+
   /** Returns the volume of the domain covered by the current window.
    *
@@ -236 +243 @@
       size_t *length,
       size_t *total) const;
+
+  /** Returns begin, length and end of window relative to the full domain in discrete
+   * grid points, i.e. begin gives the first grid points with the window and end its
+   * last plus 1.
+   */
+  void getDiscreteWindowIndices(
+      size_t _wbegin[NDIM],
+      size_t _wlength[NDIM],
+      size_t _wend[NDIM]) const;
 
   /** Equality operator.

src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp

@@ -38 +38 @@
 inline
 #endif
+const size_t SamplingGrid::getDiscreteWindowLengthPerAxis(const size_t axis) const
+{
+  const double round_offset =
+      (std::numeric_limits<size_t>::round_style == std::round_toward_zero) ?
+          0.5 : 0.; // need offset to get to round_toward_nearest behavior
+  const double length =
+    (double)getGridPointsPerAxis()*getWindowLengthPerAxis(axis)/getTotalLengthPerAxis(axis)+round_offset;
+  return length;
+}
+
+#ifdef HAVE_INLINE
+inline
+#endif
 const size_t SamplingGrid::getWindowGridPoints() const
 {