Changeset 69e065

Timestamp:

Dec 14, 2012, 5:39:41 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:

b8f0b25

Parents:

07266b

git-author:

Frederik Heber <heber@…> (09/27/12 15:52:00)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:41)

Message:

Added getContributionForIndexSet() and ...Value...() to (Orthogonal)Summator.

• this is preparatory for storing a map of IndexSet's and its contribution in the sense of the ANOVA decomposition.

Location:

src/Fragmentation/Summation

Files:

• OrthogonalSummator.hpp (modified) (1 diff)
• Summator.hpp (modified) (1 diff)

src/Fragmentation/Summation/OrthogonalSummator.hpp

@@ -99 +99 @@
   }
 
+  /** Getter for the contribution of the SetValue<> to a specific \a index.
+   *
+   * @param index SetValue to this index
+   * @return contribution
+   */
+  MapValue getContributionForIndexSet(const IndexSet::ptr &ptr) const
+  {
+    typedef SetValueMap<MapValue> setvalues_t;
+    const setvalues_t &values = OS.getSetValues();
+    return values.getConstValue(ptr)->getContribution();
+  }
+
+  /** Getter for the value of the SetValue<> to a specific \a index.
+   *
+   * @param index SetValue to this index
+   * @return value
+   */
+  MapValue getValueForIndexSet(const IndexSet::ptr &ptr) const
+  {
+    typedef SetValueMap<MapValue> setvalues_t;
+    const setvalues_t &values = OS.getSetValues();
+    return values.getConstValue(ptr)->getValue();
+  }
+
 private:
   /** Tiny helper to create the indices from a given IndexSetContainer.

src/Fragmentation/Summation/Summator.hpp

@@ -99 +99 @@
   }
 
+
+  /** Getter for the contribution of the SetValue<> to a specific \a index.
+   *
+   * @param index SetValue to this index
+   * @return contribution
+   */
+  MapValue getContributionForIndexSet(const IndexSet::ptr &ptr) const
+  {
+    typedef SetValueMap<MapValue> setvalues_t;
+    const setvalues_t &values = OS.getSetValues();
+    return values.getConstValue(ptr)->getContribution();
+  }
+
+  /** Getter for the value of the SetValue<> to a specific \a index.
+   *
+   * @param index SetValue to this index
+   * @return value
+   */
+  MapValue getValueForIndexSet(const IndexSet::ptr &ptr) const
+  {
+    typedef SetValueMap<MapValue> setvalues_t;
+    const setvalues_t &values = OS.getSetValues();
+    return values.getConstValue(ptr)->getValue();
+  }
+
+
 private:
   /** Tiny helper to create the indices from a given IndexSetContainer.