Changeset 781408 for src/Fragmentation/Summation

Timestamp:

May 3, 2013, 9:44:43 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:

5281ff

Parents:

e4721d3

git-author:

Frederik Heber <heber@…> (05/01/13 07:10:04)

git-committer:

Frederik Heber <heber@…> (05/03/13 09:44:43)

Message:

FIX: Added inline comparators for IndexSet::ptr, fixed IndexSetContainer cstors.

• we simply use those of IndexSet.
• this is important to allow IndexSet::ptr as (sensible) keys in maps.
• IndexSetContainer created superset AllIndices only when instantiated from a KeySetsContainer, not when from SortedVector. Copy&pasted createSuperSet() for these cases. Sadly, all very similar but immense work to avoid the c&p.
• this issue appeared because the inline comparators dereference IndexSet::ptr, hence uncovering that AllIndices is still NULL.

Location:

src/Fragmentation/Summation

Files:

• IndexSet.hpp (modified) (1 diff)
• IndexSetContainer.cpp (modified) (1 diff)
• IndexSetContainer.hpp (modified) (4 diffs)

src/Fragmentation/Summation/IndexSet.hpp

@@ -49 +49 @@
 };
 
+inline bool operator==(const IndexSet::ptr &a, const IndexSet::ptr &b)
+{
+  return (*a == *b);
+}
+
+inline bool operator!=(const IndexSet::ptr &a, const IndexSet::ptr &b)
+{
+  return (*a != *b);
+}
+
+inline bool operator<(const IndexSet::ptr &a, const IndexSet::ptr &b)
+{
+  return (*a < *b);
+}
+
+inline bool operator>(const IndexSet::ptr &a, const IndexSet::ptr &b)
+{
+  return (*a > *b);
+}
+
 std::ostream & operator<<(std::ostream &ost, const IndexSet &indexset);
 

src/Fragmentation/Summation/IndexSetContainer.cpp

@@ -61 +61 @@
 }
 
+IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector<IndexSet> &_container) const
+{
+  // create superset
+  IndexSet::ptr _AllIndices(new IndexSet);
+  for (std::vector<IndexSet>::const_iterator iter = _container.begin();
+      iter != _container.end(); ++iter)
+    for(IndexSet::const_iterator keyiter = (*iter).begin();
+        keyiter != (*iter).end(); ++keyiter) {
+      if (*keyiter != -1)
+        _AllIndices->insert((Index_t)*keyiter);
+    }
+  LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
+
+  return _AllIndices;
+}
+
+IndexSet::ptr IndexSetContainer::createSuperSet(const std::vector<IndexSet::ptr> &_container) const
+{
+  // create superset
+  IndexSet::ptr _AllIndices(new IndexSet);
+  for (std::vector<IndexSet::ptr>::const_iterator iter = _container.begin();
+      iter != _container.end(); ++iter)
+    for(IndexSet::const_iterator keyiter = (*iter)->begin();
+        keyiter != (*iter)->end(); ++keyiter) {
+      if (*keyiter != -1)
+        _AllIndices->insert((Index_t)*keyiter);
+    }
+  LOG(2, "DEBUG: AllIndices is " << *_AllIndices << ".");
+
+  return _AllIndices;
+}
+
 IndexSetContainer::IndexSetContainer(const KeySetsContainer &_keysets) :
      AllIndices(createSuperSet(_keysets))

src/Fragmentation/Summation/IndexSetContainer.hpp

@@ -41 +41 @@
   typedef boost::shared_ptr<IndexSetContainer> ptr;
 
-  /** Constructor from an unsorted vector of instances.
+  /** Constructor from a sorted vector of instances.
    *
-   * @param _container unsorted vector of instances
+   * @param _container sorted vector of instances
    */
-  IndexSetContainer(const SortedVector<IndexSet>::Container_t &_container) :
-    SortedVector<IndexSet>(_container)
-  {}
+  IndexSetContainer(const SortedVector<IndexSet>::Container_t &_container);
 
   /** Constructor from an unsorted vector of instances.
@@ -53 +51 @@
    * @param _container unsorted vector of instances
    */
-  IndexSetContainer(const std::vector<IndexSet> &_container) :
-    SortedVector<IndexSet>(_container)
-  {}
+  IndexSetContainer(const std::vector<IndexSet> &_container);
 
   /** Constructor from a single instance.
@@ -61 +57 @@
    * @param _instance single instance
    */
-  IndexSetContainer(IndexSet::ptr &_instance) :
-    SortedVector<IndexSet>(_instance)
-  {}
+  IndexSetContainer(IndexSet::ptr &_instance);
 
   /** Conversion constructor from a KeySetConntainer.
@@ -100 +94 @@
   IndexSet::ptr createSuperSet(const KeySetsContainer &_keysets) const;
 
+  /** Helper function to create the super set out of a vector of IndexSet's.
+   *
+   * @param _container container with IndexSet's to construct super set for
+   * @return super set created from all IndexSet's in \a _container
+   */
+  IndexSet::ptr createSuperSet(const std::vector<IndexSet> &_container) const;
+
+  /** Helper function to create the super set out of a vector of IndexSet's.
+   *
+   * @param _container container with IndexSet's to construct super set for
+   * @return super set created from all IndexSet's in \a _container
+   */
+  IndexSet::ptr createSuperSet(const std::vector<IndexSet::ptr> &_container) const;
+
   //!> super set that contains all present index sets
   IndexSet::ptr AllIndices;
 };
+
+inline
+IndexSetContainer::IndexSetContainer(const SortedVector<IndexSet>::Container_t &_container) :
+  SortedVector<IndexSet>(_container),
+  AllIndices(createSuperSet(_container))
+{}
+
+inline
+IndexSetContainer::IndexSetContainer(const std::vector<IndexSet> &_container) :
+  SortedVector<IndexSet>(_container),
+  AllIndices(createSuperSet(_container))
+{}
+
+inline
+IndexSetContainer::IndexSetContainer(IndexSet::ptr &_instance) :
+  SortedVector<IndexSet>(_instance),
+  AllIndices(_instance)
+{}
 
 //!> typedef for IndexSet instance stored as shared_ptr in SortedVector