Changeset fb3485

Timestamp:

Feb 15, 2013, 5:09:58 PM (12 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:

313f83

Parents:

c0e8fb

git-author:

Frederik Heber <heber@…> (01/31/13 13:25:31)

git-committer:

Frederik Heber <heber@…> (02/15/13 17:09:58)

Message:

Refactored copy routine out of AddOntoWindow().

• this is preparatory for preparing a shrinking and copying into a smaller window functionalities.

Location:

src/Jobs/Grid

Files:

• SamplingGrid.cpp (modified) (6 diffs)
• SamplingGrid.hpp (modified) (2 diffs)

src/Jobs/Grid/SamplingGrid.cpp ¶

@@ -42 +42 @@
 #include "Jobs/Grid/SamplingGrid.hpp"
 
+#include <boost/bind.hpp>
 #include <limits>
 
@@ -333 +334 @@
 }
 
+static void addElements(
+    double &dest,
+    const double &source,
+    const double prefactor)
+{
+  dest += prefactor*(source);
+}
+
 void SamplingGrid::addOntoWindow(
     const double _begin_window[3],
@@ -339 +348 @@
     const double prefactor)
 {
+  addWindowOntoWindow(
+      begin_window,
+      end_window,
+      _begin_window,
+      _end_window,
+      sampled_grid,
+      _sampled_grid,
+      boost::bind(addElements, _1, _2, boost::cref(prefactor)),
+      thiswindow);
+}
+
+void SamplingGrid::addWindowOntoWindow(
+    const double wbegin[3],
+    const double wend[3],
+    const double other_wbegin[3],
+    const double other_wend[3],
+    sampledvalues_t &sampled_grid,
+    const sampledvalues_t &other_sampled_grid,
+    boost::function<void (double &, const double &)> op,
+    enum LargerWindow choice)
+{
 #ifndef NDEBUG
   for(size_t index=0;index<3;++index) {
-    ASSERT( _begin_window[index] >= begin_window[index],
-        "SamplingGrid::addOntoWindow() - given window starts earlier in component "
+    ASSERT( other_wbegin[index] >= wbegin[index],
+        "SamplingGrid::addWindowOntoWindow() - given smaller window starts earlier than larger window in component "
         +toString(index)+".");
-    ASSERT( _end_window[index] <= end_window[index],
-        "SamplingGrid::addOntoWindow() - given window ends later in component "
+    ASSERT( other_wend[index] <= wend[index],
+        "SamplingGrid::addWindowOntoWindow() - given smaller window ends later than larger window in component "
         +toString(index)+".");
   }
@@ -364 +394 @@
     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*(_begin_window[index] - begin_window[index])+round_offset;
-    length[index] = delta*(_end_window[index] - _begin_window[index])+round_offset;
-    post_offset[index] = delta*(end_window[index] - _end_window[index])+round_offset;
-    total[index] = delta*(end_window[index] - begin_window[index])+round_offset;
+    pre_offset[index] = delta*(other_wbegin[index] - wbegin[index])+round_offset;
+    length[index] = delta*(other_wend[index] - other_wbegin[index])+round_offset;
+    post_offset[index] = delta*(wend[index] - other_wend[index])+round_offset;
+    total[index] = delta*(wend[index] - 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::addOntoWindow() - pre, post, and length don't sum up to total for "
+        "SamplingGrid::addWindowOntoWindow() - pre, post, and length don't sum up to total for "
         +toString(index)+"th component.");
   }
@@ -376 +406 @@
 #ifndef NDEBUG
   const size_t calculated_size = length[0]*length[1]*length[2];
-  ASSERT( calculated_size == _sampled_grid.size(),
-      "SamplingGrid::addOntoWindow() - not enough sampled values given: "
-      +toString(calculated_size)+" != "+toString(_sampled_grid.size())+".");
+  ASSERT( calculated_size == other_sampled_grid.size(),
+      "SamplingGrid::addWindowOntoWindow() - not enough sampled values given: "
+      +toString(calculated_size)+" != "+toString(other_sampled_grid.size())+".");
   ASSERT( calculated_size <=  sampled_grid.size(),
-      "SamplingGrid::addOntoWindow() - not enough sampled values available: "
+      "SamplingGrid::addWindowOntoWindow() - not enough sampled values available: "
       +toString(calculated_size)+" <= "+toString(sampled_grid.size())+".");
   const size_t total_size = total[0]*total[1]*total[2];
   ASSERT( total_size == sampled_grid.size(),
-      "SamplingGrid::addOntoWindow() - total size is not equal to number of present points: "
+      "SamplingGrid::addWindowOntoWindow() - total size is not equal to number of present points: "
       +toString(total_size)+" != "+toString(sampled_grid.size())+".");
 #endif
@@ -390 +420 @@
 //  size_t counter = 0;
   sampledvalues_t::iterator griditer = sampled_grid.begin();
-  std::advance(griditer, pre_offset[0]*total[1]*total[2]);
-  sampledvalues_t::const_iterator copyiter = _sampled_grid.begin();
+  sampledvalues_t::const_iterator copyiter = other_sampled_grid.begin();
+  if (choice == thiswindow)
+    std::advance(griditer, pre_offset[0]*total[1]*total[2]);
+  else
+    std::advance(copyiter, pre_offset[0]*total[1]*total[2]);
   for(N[0]=0; N[0] < length[0]; ++N[0]) {
-    std::advance(griditer, pre_offset[1]*total[2]);
+    if (choice == thiswindow)
+      std::advance(griditer, pre_offset[1]*total[2]);
+    else
+      std::advance(copyiter, pre_offset[1]*total[2]);
     for(N[1]=0; N[1] < length[1]; ++N[1]) {
-      std::advance(griditer, pre_offset[2]);
+      if (choice == thiswindow)
+        std::advance(griditer, pre_offset[2]);
+      else
+        std::advance(copyiter, pre_offset[2]);
       for(N[2]=0; N[2] < length[2]; ++N[2]) {
         ASSERT( griditer != sampled_grid.end(),
-            "SamplingGrid::addOntoWindow() - griditer is already at end of window.");
-        ASSERT( copyiter != _sampled_grid.end(),
-            "SamplingGrid::addOntoWindow() - griditer is already at end of window.");
-        *griditer++ += prefactor*(*copyiter++);
+            "SamplingGrid::addWindowOntoWindow() - griditer is already at end of window.");
+        ASSERT( copyiter != other_sampled_grid.end(),
+            "SamplingGrid::addWindowOntoWindow() - griditer is already at end of window.");
+        op(*griditer, *copyiter);
+        ++griditer;
+        ++copyiter;
       }
-      std::advance(griditer, post_offset[2]);
+      if (choice == thiswindow)
+        std::advance(griditer, post_offset[2]);
+      else
+        std::advance(copyiter, post_offset[2]);
     }
-    std::advance(griditer, post_offset[1]*total[2]);
+    if (choice == thiswindow)
+      std::advance(griditer, post_offset[1]*total[2]);
+    else
+      std::advance(copyiter, post_offset[1]*total[2]);
   }
 #ifndef NDEBUG
-  std::advance(griditer, post_offset[0]*total[1]*total[2]);
+  if (choice == thiswindow)
+    std::advance(griditer, post_offset[0]*total[1]*total[2]);
+  else
+    std::advance(copyiter, post_offset[0]*total[1]*total[2]);
   ASSERT( griditer == sampled_grid.end(),
-      "SamplingGrid::addOntoWindow() - griditer is not at end of window.");
-  ASSERT( copyiter == _sampled_grid.end(),
-      "SamplingGrid::addOntoWindow() - copyiter is not at end of window.");
+      "SamplingGrid::addWindowOntoWindow() - griditer is not at end of window.");
+  ASSERT( copyiter == other_sampled_grid.end(),
+      "SamplingGrid::addWindowOntoWindow() - copyiter is not at end of window.");
 #endif
   LOG(2, "DEBUG: Grid after adding other is " << sampled_grid << ".");

src/Jobs/Grid/SamplingGrid.hpp ¶

@@ -14 +14 @@
 #endif
 
+#include <boost/function.hpp>
 #include <iosfwd>
 #include <vector>
@@ -265 +266 @@
       const double prefactor);
 
+  /** Enum to help in addWindowOntoWindow() decide which iterator needs to be
+   * advanced.
+   */
+  enum LargerWindow {
+    thiswindow,
+    otherwindow
+  };
+
+  /** Helper function to copy one (larger) window into a (smaller) window.
+   *
+   * \note Why do we need the extra \a choice? We need to know which window
+   * tuples is associated with which sampled values that are constrained by
+   * one of them being constant, hence the source values
+   *
+   * \param wbegin start of larger window
+   * \param wend end of larger window
+   * \param other_wbegin start of smaller window
+   * \param other_wend end of smaller window
+   * \param sampled_grid larger set of sampled values
+   * \param other_sampled_grid smaller set of sampled values
+   * \param op operation to perform with the two elements
+   * \param choice indicates which is the larger window
+   */
+  void addWindowOntoWindow(
+      const double wbegin[3],
+      const double wend[3],
+      const double other_wbegin[3],
+      const double other_wend[3],
+      sampledvalues_t &sampled_grid,
+      const sampledvalues_t &other_sampled_grid,
+      boost::function<void (double &, const double &)> op,
+      enum LargerWindow choice);
+
   /** Helper function that contains all the logic of how to superpose two
    * grids.