Changeset 302345 for src/Fragmentation/Summation

Timestamp:

Nov 27, 2012, 8:35:34 AM (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:

0398bd

Parents:

7f8525

git-author:

Frederik Heber <heber@…> (08/10/12 16:17:28)

git-committer:

Frederik Heber <heber@…> (11/27/12 08:35:34)

Message:

FIX: (Orthogonal)Summator would not create correct indices for present super set.

• when the super set is contained as a normal set, i.e. we obtain a value from the calculations for it, then we only treated this correctly for a single index sets.

Location:

src/Fragmentation/Summation

Files:

• OrthogonalSummator.hpp (modified) (4 diffs)
• Summator.hpp (modified) (4 diffs)

src/Fragmentation/Summation/OrthogonalSummator.hpp

@@ -15 +15 @@
 
 #include <boost/fusion/sequence.hpp>
+
+#include <iterator>
 
 #include "Fragmentation/Summation/OrthogonalSummation.hpp"
@@ -73 +75 @@
       const IndexSetContainer::Container_t &_container,
       std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
-    indices(getSubsets(_container)),
+    indices(getSubsets(_data.size(),_container)),
     values(createValues(_data, _jobids, _container, _MatrixNrLookup)),
     OS(indices, values, _subsetmap)
@@ -105 +107 @@
    * if the \a container has more than one set.
    *
+   * @param count how many indices of container to use
    * @param container container with IndexSet
    * @return all subsets contained in \a container
    */
   typename OrthogonalSummation<MapValue>::InputSets_t getSubsets(
+      const size_t count,
       const IndexSetContainer::Container_t &container)
   {
-    // if we just have one indexset, we don't need to get rid of the "union index set"
-    typename OrthogonalSummation<MapValue>::InputSets_t indices(
-        container.begin(),
-        container.end()-1 == container.begin() ? container.end() : container.end()-1);
+    IndexSetContainer::Container_t::const_iterator iter = container.begin();
+    std::advance(iter, count); // step till after desired element
+    typename OrthogonalSummation<MapValue>::InputSets_t indices(container.begin(), iter);
     return indices;
   }
@@ -132 +135 @@
       std::map< JobId_t, size_t > &MatrixNrLookup)
   {
-    // if we just have one indexset, we don't need to get rid of the "union index set"
-    typename OrthogonalSummation<MapValue>::InputValues_t values(
-        container.size() == 1 ? (size_t)1 : container.size()-1);
+    // if the power set of , we don't need to get rid of the "union index set"
+    typename OrthogonalSummation<MapValue>::InputValues_t values(data.size());
     typename std::vector<MapType>::const_iterator dataiter = data.begin();
     std::vector<size_t>::const_iterator iditer = jobids.begin();

src/Fragmentation/Summation/Summator.hpp

@@ -15 +15 @@
 
 #include <boost/fusion/sequence.hpp>
+
+#include <iterator>
 
 #include "Fragmentation/Summation/Summation.hpp"
@@ -73 +75 @@
       const IndexSetContainer::Container_t &_container,
       std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
-    indices(getSubsets(_container)),
+    indices(getSubsets(_data.size(),_container)),
     values(createValues(_data, _jobids, _container, _MatrixNrLookup)),
     OS(indices, values, _subsetmap)
@@ -105 +107 @@
    * if the \a container has more than one set.
    *
+   * @param count how many indices of container to use
    * @param container container with IndexSet
    * @return all subsets contained in \a container
    */
   typename Summation<MapValue>::InputSets_t getSubsets(
+      const size_t count,
       const IndexSetContainer::Container_t &container)
   {
-    // if we just have one indexset, we don't need to get rid of the "union index set"
-    typename Summation<MapValue>::InputSets_t indices(
-        container.begin(),
-        container.end()-1 == container.begin() ? container.end() : container.end()-1);
+    IndexSetContainer::Container_t::const_iterator iter = container.begin();
+    std::advance(iter, count); // step till after desired element
+    typename Summation<MapValue>::InputSets_t indices(container.begin(), iter);
     return indices;
   }
@@ -133 +136 @@
   {
     // if we just have one indexset, we don't need to get rid of the "union index set"
-    typename Summation<MapValue>::InputValues_t values(
-        container.size() == 1 ? (size_t)1 : container.size()-1);
+    typename Summation<MapValue>::InputValues_t values(data.size());
     typename std::vector<MapType>::const_iterator dataiter = data.begin();
     std::vector<size_t>::const_iterator iditer = jobids.begin();