Changeset 58952a for src/Fragmentation/Summation

Timestamp:

Oct 17, 2013, 7:24:06 AM (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:

675cd6

Parents:

955051

git-author:

Frederik Heber <heber@…> (09/27/13 11:26:56)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:24:06)

Message:

SetValue treats ZeroInstance as value special.

• ZeroInstance in value indicates omit contribution in summation.

Location:

src/Fragmentation/Summation

Files:

• SetValue.hpp (modified) (3 diffs)
• ZeroInstance.hpp (modified) (1 diff)

src/Fragmentation/Summation/SetValue.hpp

@@ -20 +20 @@
 #include "IndexSet.hpp"
 #include "IndexSetContainer.hpp"
+#include "ZeroInstance.hpp"
 
 #include "CodePatterns/Cacheable.hpp"
@@ -106 +107 @@
   /** Calculates the contribution for this subset.
    *
-   * Internal function that is bound to the cacheable
+   * We calculate by value minus the summed contributions(!) from all subsets
+   * of this subset. If the value is ZeroInstance<T> however, we set its
+   * contribution to zero, as it is designated thereby as not contributing.
    *
-   * @return
+   * \note This is internal function that is bound to the Cacheable contribution.
+   *
+   * @return value minus the summed contribution's from all subsets
    */
   const T calcSum() {
@@ -114 +119 @@
     // we initialize with value
     T result = getValue();
-    // then subtract contributions from all subsets
-    const IndexSetContainer::ptr &container = lookupSubset(indices);
-    if (container) {
-      const IndexSetContainer::Container_t &subsets = container->getContainer();
-      for (IndexSetContainer::Container_t::const_iterator iter = subsets.begin();
-          iter != subsets.end(); ++iter) {
-        LOG(3, "DEBUG: Current subset is " << **iter << ".");
-        // NOTE: our subset is not contained in the number of subsets
-        typename SetValue<T>::ptr ptr = lookupValue(*iter);
-        if (ptr)
-          result -= ptr->getContribution();
-        else
-          ELOG(1, "Cannot find " << **iter << " via lookup.");
+    // ZeroInstance<T>() is a specific value, if set, this subset does not contribute
+    if (result != ZeroInstance<T>()) { // compare directly, not numerically!
+      // then subtract contributions from all subsets
+      const IndexSetContainer::ptr &container = lookupSubset(indices);
+      if (container) {
+        const IndexSetContainer::Container_t &subsets = container->getContainer();
+        for (IndexSetContainer::Container_t::const_iterator iter = subsets.begin();
+            iter != subsets.end(); ++iter) {
+          LOG(3, "DEBUG: Current subset is " << **iter << ".");
+          // NOTE: our subset is not contained in the number of subsets
+          typename SetValue<T>::ptr ptr = lookupValue(*iter);
+          if (ptr)
+            result -= ptr->getContribution();
+          else
+            ELOG(1, "Cannot find " << **iter << " via lookup.");
+        }
+      } else {
+        ELOG(1, "Cannot find subsets for " << *indices << " via lookup.");
       }
-    } else {
-      ELOG(1, "Cannot find subsets for " << *indices << " via lookup.");
-    }
+    } // else we return ZeroInstance<T>() as contribution
     return result;
   }

src/Fragmentation/Summation/ZeroInstance.hpp

@@ -17 +17 @@
 /** This functions returns an instance equal to zero.
  *
+ * This serves two functions: One the one hand we need a zero value to intialize
+ * the (Orthogonal)Summation. On the other hand, ZeroInstance<T> also marks a
+ * special (Set)Value of a subset that should not contribute, i.e. whose
+ * contribution is set to zero.
+ *
  * @return instance initialized to zero
  */