Changeset 3f64ee for src/Fragmentation/Summation

Timestamp:

Aug 9, 2013, 2:20:36 PM (11 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, 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_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

58fcbe5

Parents:

b5f548

git-author:

Frederik Heber <heber@…> (07/17/13 10:02:19)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:36)

Message:

Extracted SamplingGrid::getDiscreteWindowIndices() from SamplingGrid::addWindowOntoWindow().

• this allows others to know when window starts and ends in discrete steps.
• FIX: getDiscreteWindowIndices() needs to check for zero length for divide by zero.

Location:

src/Fragmentation/Summation/SetValues

Files:

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

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -455 +455 @@
 }
 
+void SamplingGrid::getDiscreteWindowIndices(
+    const double *larger_wbegin,
+    const double *larger_wend,
+    const double *smaller_wbegin,
+    const double *smaller_wend,
+    size_t *pre_offset,
+    size_t *post_offset,
+    size_t *length,
+    size_t *total) const
+{
+  const size_t gridpoints_axis = getGridPointsPerAxis();
+  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<3;++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 = (double)gridpoints_axis/(end[index] - begin[index]);
+      // delta is conversion factor from box length to discrete length, i.e. number of points
+      pre_offset[index] = delta*(smaller_wbegin[index] - larger_wbegin[index])+round_offset;
+      length[index] = delta*(smaller_wend[index] - smaller_wbegin[index])+round_offset;
+      post_offset[index] = delta*(larger_wend[index] - smaller_wend[index])+round_offset;
+      total[index] = delta*(larger_wend[index] - larger_wbegin[index])+round_offset;
+    } else {
+      pre_offset[index] = 0;
+      length[index] = 0;
+      post_offset[index] = 0;
+      total[index] = 0;
+    }
+    // total is used as safe-guard against loss due to discrete conversion
+    ASSERT( pre_offset[index]+post_offset[index]+length[index] == total[index],
+        "SamplingGrid::getDiscreteWindowIndices() - pre, post, and length don't sum up to total for "
+        +toString(index)+"th component.");
+  }
+}
+
 void SamplingGrid::addWindowOntoWindow(
     const double larger_wbegin[3],
@@ -476 +514 @@
 #endif
   // the only issue are indices
-  const size_t gridpoints_axis = getGridPointsPerAxis();
   size_t pre_offset[3];
   size_t post_offset[3];
   size_t length[3];
   size_t total[3];
-  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<3;++index) {
-    // 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 = (double)gridpoints_axis/(end[index] - begin[index]);
-    // delta is conversion factor from box length to discrete length, i.e. number of points
-    pre_offset[index] = delta*(smaller_wbegin[index] - larger_wbegin[index])+round_offset;
-    length[index] = delta*(smaller_wend[index] - smaller_wbegin[index])+round_offset;
-    post_offset[index] = delta*(larger_wend[index] - smaller_wend[index])+round_offset;
-    total[index] = delta*(larger_wend[index] - larger_wbegin[index])+round_offset;
-    // total is used as safe-guard against loss due to discrete conversion
-    ASSERT( pre_offset[index]+post_offset[index]+length[index] == total[index],
-        "SamplingGrid::addWindowOntoWindow() - pre, post, and length don't sum up to total for "
-        +toString(index)+"th component.");
-  }
+  getDiscreteWindowIndices(
+      larger_wbegin, larger_wend,
+      smaller_wbegin, smaller_wend,
+      pre_offset,
+      post_offset,
+      length,
+      total
+      );
   // assert that calculated lengths match with given vector sizes
 #ifndef NDEBUG

src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

@@ -199 +199 @@
   void setWindow(const double _begin_window[3], const double _end_window[3]);
 
+  /** Helper function to convert begin_window and end_window that are w.r.t.
+   * to domain [begin:end] to indices that can be used when traversing the grid.
+   *
+   * \param larger_wbegin begin of domain
+   * \param larger_wend end of domain
+   * \param smaller_wbegin begin of window
+   * \param smaller_wend end of window
+   * \param pre_offset discrete length from 0 to start of window
+   * \param post_offset discrete length from end of window to end
+   * \param length discrete length of window
+   * \param total total number of points for checking, should be sum of other three
+   */
+  void getDiscreteWindowIndices(
+      const double *larger_wbegin,
+      const double *larger_wend,
+      const double *smaller_wbegin,
+      const double *smaller_wend,
+      size_t *pre_offset,
+      size_t *post_offset,
+      size_t *length,
+      size_t *total) const;
+
 private:
   /** Sets the size of the domain.