Changeset 313f83 for src/Jobs/Grid/SamplingGrid.hpp

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:

1f1f80

Parents:

fb3485

git-author:

Frederik Heber <heber@…> (01/31/13 13:26:34)

git-committer:

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

Message:

SamplingGrid::operator*=() can now deal with incongruent windows.

• new functions shrinkWindow() and AddIntoWindow() help to allow for shrinking the window to the minimum size of either window, copying the old values onto and multiplying with the other ones from a possibly larger window.

File:

• src/Jobs/Grid/SamplingGrid.hpp (modified) (4 diffs)

src/Jobs/Grid/SamplingGrid.hpp

@@ -128 +128 @@
   /** Element-wise multiplication operator with another SamplingGrid instance \a other.
    *
+   * With non-zero windows we have to pay some more attention here.
+   * Now, the windows may not be congruent but we have to find the intersection
+   * of the two windows and then construct the new window only of this size and
+   * multiply. The trick then is not to copy&change the other grid but to
+   * access it properly.
+   *
    * \param other other instance to sum onto this one.
    * \return ref to this instance
@@ -251 +257 @@
   void extendWindow(const double _begin_window[3], const double _end_window[3]);
 
-  /** Adds another window onto the one in this instance.
+  /** Shrinks the window while keeping the values.
+   *
+   * \param _begin_window new start of window
+   * \param _end_window new end of window
+   */
+  void shrinkWindow(const double _begin_window[3], const double _end_window[3]);
+
+  /** Adds another (smaller) window onto the one in this instance.
    *
    * \note We assume here that the given window fits on the this one.
@@ -266 +279 @@
       const double prefactor);
 
+  /** Adds another (larger) window into the one in this instance.
+   *
+   * \note We assume here that the given window is larger than this one.
+   *
+   * \param _begin_window start of other window
+   * \param _end_window end of other window
+   * \param _sampled_grid other set of sampled values
+   * @param prefactor +1. is then addition, -1. is subtraction.
+   */
+  void addIntoWindow(
+      const double _begin_window[3],
+      const double _end_window[3],
+      const sampledvalues_t &_sampled_grid,
+      const double prefactor);
+
   /** Enum to help in addWindowOntoWindow() decide which iterator needs to be
    * advanced.
    */
-  enum LargerWindow {
-    thiswindow,
-    otherwindow
+  enum eLargerWindow {
+    destwindow,
+    sourcewindow
   };
 
@@ -280 +308 @@
    * 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 larger_wbegin start of larger window
+   * \param larger_wend end of larger window
+   * \param smaller_wbegin start of smaller window
+   * \param smaller_wend end of smaller window
+   * \param dest_sampled_grid larger set of sampled values
+   * \param source_sampled_grid smaller set of sampled values
    * \param op operation to perform with the two elements
-   * \param choice indicates which is the larger window
+   * \param larger_window 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,
+      const double larger_wbegin[3],
+      const double larger_wend[3],
+      const double smaller_wbegin[3],
+      const double smaller_wend[3],
+      sampledvalues_t &dest_sampled_grid,
+      const sampledvalues_t &source_sampled_grid,
       boost::function<void (double &, const double &)> op,
-      enum LargerWindow choice);
+      enum eLargerWindow larger_window);
 
   /** Helper function that contains all the logic of how to superpose two