Changeset 30abdc

Timestamp:

Nov 8, 2012, 1:13:13 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:

c508fea

Parents:

7bed4e

git-author:

Frederik Heber <heber@…> (07/04/12 15:31:42)

git-committer:

Frederik Heber <heber@…> (11/08/12 13:13:13)

Message:

SetValue now has a contribution along with its value.

• contribution is Cacheable and new function calcSum() which is called when contribution is accessed.
• operator+=/-=() are now OBSERVEd, too.
• adapted unit test to check whether contribution is working.
• added two mocks for SubsetMap and SetValueMap.

Location:

src/Fragmentation/Summation

Files:

• SetValue.hpp (modified) (2 diffs)
• unittests/Makefile.am (modified) (1 diff)
• unittests/SetValueUnitTest.cpp (modified) (6 diffs)
• unittests/SetValueUnitTest.hpp (modified) (3 diffs)
• unittests/stubs/SetValueMap_Mock.hpp (added)
• unittests/stubs/SubsetMap_Mock.hpp (added)

src/Fragmentation/Summation/SetValue.hpp

@@ -15 +15 @@
 #endif
 
+#include <boost/function.hpp>
+#include <boost/shared_ptr.hpp>
+
 #include "IndexSet.hpp"
+#include "IndexSetContainer.hpp"
 
+#include "CodePatterns/Cacheable.hpp"
+#include "CodePatterns/Log.hpp"
 #include "CodePatterns/Observer/Observable.hpp"
+
+class SetValueTest;
 
 template <class T>
 class SetValue : public Observable
 {
+  //!> grant unit test access to allow setting static function
+  friend class SetValueTest;
 public:
-  SetValue(const IndexSet &_indices, const T &_value) :
+  typedef boost::shared_ptr< SetValue<T> > ptr;
+
+  SetValue(const IndexSet_ptr &_indices, const T &_value) :
     Observable("SubsetValue"),
     value(_value),
-    indices(_indices)
+    indices(_indices),
+    contribution(this,boost::bind(&SetValue<T>::calcSum,this),"contribution")
   {};
 
   SetValue & operator+=(const SetValue &other) {
-    if (indices.contains(other.indices))
+    if (indices->contains(*other.indices)) {
+      OBSERVE;
       value += other.value;
+    }
     return *this;
   }
 
   SetValue & operator-=(const SetValue &other) {
-    if (indices.contains(other.indices))
+    if (indices->contains(*other.indices)) {
+      OBSERVE;
       value -= other.value;
+    }
     return *this;
   }
 
-  const IndexSet& getIndexSet() const {
+  const IndexSet_ptr& getIndexSet() const {
     return indices;
   }
 
+  /** Getter for the contribution.
+   *
+   * @return contribution
+   */
+  const T getContribution() const {
+    return *contribution;
+  }
+
+  /** Getter for the value.
+   *
+   * @return value
+   */
   const T getValue() const {
     return value;
   }
 
+  /** Setter for the value.
+   *
+   * This function is observed to notify all sets that contain us of a change.
+   *
+   * @param _value value to set value to
+   */
   void setValue(const T& _value) {
     OBSERVE;
@@ -59 +94 @@
 
 private:
+  //!> static lookup function to get to the subsets
+  static boost::function< IndexSetContainer::ptr & (const IndexSet_ptr &)> lookupSubset;
+
+  //!> static lookup function to get the SetValue for a specific IndexSet
+  static boost::function< typename SetValue<T>::ptr & (const IndexSet_ptr &)> lookupValue;
+
+  /** Calculates the contribution for this subset.
+   *
+   * Internal function that is bound to the cacheable
+   *
+   * @return
+   */
+  const T calcSum() {
+    LOG(1, "INFO: Summing up contribution for " << *indices << ".");
+    // 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(2, "INFO: 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.");
+    }
+    return result;
+  }
+
+private:
   //!> value associated with this IndexSet
   T value;
 
-  //!> reference to the index set
-  const IndexSet &indices;
+  //!> shared_ptr to the index set
+  IndexSet_ptr indices;
+
+  //!> stores the (orthogonal) contribution for this SubsetValue
+  Cacheable<T> contribution;
 };
 
+template <class T>
+boost::function< IndexSetContainer::ptr & (const IndexSet_ptr &)> SetValue<T>::lookupSubset = NULL;
+
+template <class T>
+boost::function< typename SetValue<T>::ptr & (const IndexSet_ptr &)> SetValue<T>::lookupValue = NULL;
 
 #endif /* SETVALUE_HPP_ */

src/Fragmentation/Summation/unittests/Makefile.am

@@ -52 +52 @@
         unittests/SetValueUnitTest.cpp \
         unittests/SetValueUnitTest.hpp \
+        unittests/stubs/SetValueMap_Mock.hpp \
+        unittests/stubs/SubsetMap_Mock.hpp \
+        IndexSet.cpp \
+        IndexSet.hpp \
+        IndexSetContainer.hpp \
         SetValue.hpp
 SetValueUnitTest_LDADD = ${FRAGMENTATIONSUMMATIONLIBS}

src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp

@@ -39 +39 @@
 #include <cppunit/ui/text/TestRunner.h>
 
+#include "Fragmentation/Summation/IndexSet.hpp"
+#include "Fragmentation/Summation/IndexSetContainer.hpp"
 #include "Fragmentation/Summation/SetValue.hpp"
 
 #include "SetValueUnitTest.hpp"
+#include "stubs/SetValueMap_Mock.hpp"
+#include "stubs/SubsetMap_Mock.hpp"
 
 #include <boost/assign.hpp>
@@ -58 +62 @@
 CPPUNIT_TEST_SUITE_REGISTRATION( SetValueTest );
 
+LookupValue LV;
+LookupSubset LS;
+
 
 void SetValueTest::setUp()
@@ -63 +70 @@
   IndexSet set;
   set += 1,2,3,4;
-  indices = new IndexSet( set );
-  value = new SetValue<int>(*indices, VALUE);
+  indices.reset(new IndexSet( set ));
+  value.reset(new SetValue<int>(indices, VALUE));
+  SetValue<int>::lookupSubset =
+      boost::bind(&LookupSubset::getSubsets, boost::ref(LS), _1);
+  SetValue<int>::lookupValue =
+      boost::bind(&LookupValue::getValue, boost::ref(LV), _1);
+  LV.LookupMap.insert( std::make_pair(indices, value) );
+  //IndexSet_ptr emptyset(new IndexSet);
+  //LS.LookupMap.insert( std::make_pair(indices, IndexSetContainer::ptr( new IndexSetContainer(emptyset) )) );
 };
 
@@ -70 +84 @@
 void SetValueTest::tearDown()
 {
-  delete value;
-  delete indices;
 };
 
@@ -87 +99 @@
 void SetValueTest::operatorTest()
 {
-  SetValue<int> other(*indices, OTHER);
+  SetValue<int> other(indices, OTHER);
 
   // operator-=
@@ -99 +111 @@
   CPPUNIT_ASSERT_EQUAL( (int)VALUE - ((int)OTHER - (int)VALUE), value->getValue() );
 };
+
+void SetValueTest::getContributiontest()
+{
+  IndexSet set;
+  set += 1,2,3;
+  IndexSet_ptr otherindices(new IndexSet(set));
+  SetValue<int>::ptr othervalue(new SetValue<int>(otherindices, OTHER));
+  LV.LookupMap.insert( std::make_pair(otherindices, othervalue) );
+
+  // connect as subset
+  LS.LookupMap[indices].reset(new IndexSetContainer(otherindices));
+
+  std::cout << "The following error is intended and does not constitute a failure of the test." << std::endl;
+  CPPUNIT_ASSERT_EQUAL( (int)OTHER, othervalue->getContribution() );
+  CPPUNIT_ASSERT_EQUAL( 2, value->getContribution() );
+
+  LS.LookupMap.erase( indices );
+}

src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp

@@ -17 +17 @@
 #include <cppunit/extensions/HelperMacros.h>
 
+#include "Fragmentation/Summation/IndexSet.hpp"
 #include "Fragmentation/Summation/SetValue.hpp"
-
-class IndexSet;
 
 /********************************************** Test classes **************************************/
@@ -28 +27 @@
     CPPUNIT_TEST ( constructorTest );
     CPPUNIT_TEST ( operatorTest );
+    CPPUNIT_TEST ( getContributiontest );
     CPPUNIT_TEST_SUITE_END();
 
@@ -35 +35 @@
       void constructorTest();
       void operatorTest();
+      void getContributiontest();
 
 private:
-      IndexSet *indices;
-      SetValue<int> *value;
+      IndexSet::ptr indices;
+      SetValue<int>::ptr value;
 
 };