Changeset ff9963 for src/Fragmentation

Timestamp:

Nov 16, 2012, 2:13:45 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:

3102010

Parents:

8a0e78

git-author:

Frederik Heber <heber@…> (08/03/12 09:15:42)

git-committer:

Frederik Heber <heber@…> (11/16/12 14:13:45)

Message:

(Orthogonal)Summation now goes level-wise.

• print(Orthogonal)Sum go through all levels and call on (Orthogonal)Summator to get value which is stored in vector of result of MapType.
• (Orthogonal)Summator hands on level to (Orthogonal)Summation
• (Orthogonal)Summation::operator() and Sum() now require level as parameter.
• NOTE: We cannot set the value to zero (this depends on the default cstor). If level==0, then we return an uninitialized value.
• Renamed print(Orthogonal)Sum -> AllLevel(Orthogonal)Summator.

Location:

src/Fragmentation/Summation

Files:

• AllLevelOrthogonalSummator.hpp (moved) (moved from src/Fragmentation/Summation/printOrthogonalSum.hpp ) (7 diffs)
• AllLevelSummator.hpp (moved) (moved from src/Fragmentation/Summation/printSum.hpp ) (7 diffs)
• Makefile.am (modified) (2 diffs)
• OrthogonalSummation.hpp (modified) (1 diff)
• OrthogonalSummation_impl.hpp (modified) (1 diff)
• OrthogonalSummator.hpp (modified) (1 diff)
• Summation.hpp (modified) (1 diff)
• Summation_impl.hpp (modified) (1 diff)
• Summator.hpp (modified) (1 diff)
• unittests/OrthogonalSummationUnitTest.cpp (modified) (1 diff)
• unittests/SummationUnitTest.cpp (modified) (1 diff)

src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp ¶

@@ -1 +1 @@
 /*
- * printOrthogonalSum.hpp
+ * AllLevelOrthogonalSummator.hpp
  *
  *  Created on: 29.07.2012
@@ -6 +6 @@
  */
 
-#ifndef PRINTORTHOGONALSUM_HPP_
-#define PRINTORTHOGONALSUM_HPP_
+#ifndef ALLLEVELORTHOGONALSUMMATOR_HPP_
+#define ALLLEVELORTHOGONALSUMMATOR_HPP_
 
 // include config.h
@@ -16 +16 @@
 #include <vector>
 
+#include "CodePatterns/Assert.hpp"
+
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
 #include "Fragmentation/Summation/SubsetMap.hpp"
@@ -22 +24 @@
 #include "Fragmentation/Summation/printKeyNames.hpp"
 
-/** Tiny template functor to use OrthogonalSummation, sum up and print the result.
+/** Tiny template functor to use OrthogonalSummation, sum up each level, and store the
+ * result in a given vector.
  *
  */
 template <typename MapType>
-struct printOrthogonalSum {
+struct AllLevelOrthogonalSummator {
   /** Constructor takes the arguments that \a OrthogonalSummator also needs and stores
    * them internally.
@@ -36 +39 @@
    *        to job id and hence to _data.
    * \param _MatrixNrLookup lookup from job id to ordering in above vectors
+   * \param _results vector place results into
    */
-  printOrthogonalSum(
+  AllLevelOrthogonalSummator(
       SubsetMap::ptr &_subsetmap,
       const std::vector<MapType> &_data,
       const std::vector<JobId_t> &_jobids,
       const IndexSetContainer::Container_t &_container,
-      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
+      std::map< JobId_t, size_t > &_MatrixNrLookup,  /* cannot make this const due to operator[] */
+      std::vector<MapType> &_results) :
     subsetmap(_subsetmap),
     data(_data),
     jobids(_jobids),
     container(_container),
-    MatrixNrLookup(_MatrixNrLookup)
-  {}
+    MatrixNrLookup(_MatrixNrLookup),
+    results(_results)
+  {
+    ASSERT( results.size() >= subsetmap->getMaximumSubsetLevel(),
+        "AllLevelOrthogonalSummator() - result vector is not large enough.");
+  }
 
   /** Operator that calls on OrthogonalSummator and prints the value.
@@ -63 +72 @@
         subsetmap, data, jobids, container, MatrixNrLookup
         );
-    // sum up
-    MapValue value = sum_value();
-    // print value
-    LOG(0, "STATUS: Resulting " << printKeyNames::printName<MapKey>() << " is " << value << ".");
+    const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
+    for (size_t level=1; level <= MaxLevel; ++level) {
+      MapType &LevelResults = results[level-1];
+      // sum up and store in results
+      const MapValue value = sum_value(level);
+      boost::fusion::at_key<MapKey>(LevelResults) = value;
+      // print value
+      //LOG(0, "STATUS: Level " << level << " resulting " << printKeyNames::printName<MapKey>() << " is " << value << ".");
+    }
   }
 
@@ -80 +94 @@
   //!> lookup map from job ids to ordering in above vectors
   std::map< JobId_t, size_t > MatrixNrLookup;
+  //!> vector of results
+  std::vector<MapType> &results;
 };
 
-#endif /* PRINTORTHOGONALSUM_HPP_ */
+#endif /* ALLLEVELORTHOGONALSUMMATOR_HPP_ */

src/Fragmentation/Summation/AllLevelSummator.hpp ¶

@@ -1 +1 @@
 /*
- * printSum.hpp
+ * AllLevelSummator.hpp
  *
  *  Created on: 29.07.2012
@@ -6 +6 @@
  */
 
-#ifndef PRINTSUM_HPP_
-#define PRINTSUM_HPP_
+#ifndef ALLLEVELSUMMATOR_HPP_
+#define ALLLEVELSUMMATOR_HPP_
 
 // include config.h
@@ -16 +16 @@
 #include <vector>
 
+#include "CodePatterns/Assert.hpp"
+
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
 #include "Fragmentation/Summation/SubsetMap.hpp"
@@ -22 +24 @@
 #include "Fragmentation/Summation/printKeyNames.hpp"
 
-/** Tiny template functor to use OrthogonalSummation, sum up and print the result.
+/** Tiny template functor to use Summation, sum up each level, and store the
+ * result in a given vector.
  *
  */
 template <typename MapType>
-struct printSum {
+struct AllLevelSummator {
   /** Constructor takes the arguments that \a Summator also needs and stores
    * them internally.
@@ -36 +39 @@
    *        to job id and hence to _data.
    * \param _MatrixNrLookup lookup from job id to ordering in above vectors
+   * \param _results vector place results into
    */
-  printSum(
+  AllLevelSummator(
       SubsetMap::ptr &_subsetmap,
       const std::vector<MapType> &_data,
       const std::vector<JobId_t> &_jobids,
       const IndexSetContainer::Container_t &_container,
-      std::map< JobId_t, size_t > &_MatrixNrLookup) : /* cannot make this const due to operator[] */
+      std::map< JobId_t, size_t > &_MatrixNrLookup,  /* cannot make this const due to operator[] */
+      std::vector<MapType> &_results) :
     subsetmap(_subsetmap),
     data(_data),
     jobids(_jobids),
     container(_container),
-    MatrixNrLookup(_MatrixNrLookup)
-  {}
+    MatrixNrLookup(_MatrixNrLookup),
+    results(_results)
+  {
+    ASSERT( results.size() >= subsetmap->getMaximumSubsetLevel(),
+        "AllLevelSummator() - result vector is not large enough.");
+  }
 
   /** Operator that calls on Summator and prints the value.
@@ -63 +72 @@
         subsetmap, data, jobids, container, MatrixNrLookup
         );
-    // sum up
-    MapValue value = sum_value();
-    // print value
-    LOG(0, "STATUS: Resulting " << printKeyNames::printName<MapKey>() << " is " << value << ".");
+    const size_t MaxLevel = subsetmap->getMaximumSubsetLevel();
+    for (size_t level=1; level <= MaxLevel; ++level) {
+      MapType &LevelResults = results[level-1];
+      // sum up and store in results
+      const MapValue value = sum_value(level);
+      boost::fusion::at_key<MapKey>(LevelResults) = value;
+      // print value
+      //LOG(0, "STATUS: Level " << level << " resulting " << printKeyNames::printName<MapKey>() << " is " << value << ".");
+    }
   }
 
@@ -80 +94 @@
   //!> lookup map from job ids to ordering in above vectors
   std::map< JobId_t, size_t > MatrixNrLookup;
+  //!> vector of results
+  std::vector<MapType> &results;
 };
 
-#endif /* PRINTSUM_HPP_ */
+#endif /* ALLLEVELSUMMATOR_HPP_ */

src/Fragmentation/Summation/Makefile.am ¶

@@ -8 +8 @@
 
 FRAGMENTATIONSUMMATIONHEADER = \
+        Fragmentation/Summation/AllLevelOrthogonalSummator.hpp \
+        Fragmentation/Summation/AllLevelSummator.hpp \
         Fragmentation/Summation/IndexSet.hpp \
         Fragmentation/Summation/IndexSetContainer.hpp \
@@ -14 +16 @@
         Fragmentation/Summation/OrthogonalSummator.hpp \
         Fragmentation/Summation/printKeyNames.hpp \
-        Fragmentation/Summation/printOrthogonalSum.hpp \
-        Fragmentation/Summation/printSum.hpp \
         Fragmentation/Summation/SetValue.hpp \
         Fragmentation/Summation/SetValueMap.hpp \

src/Fragmentation/Summation/OrthogonalSummation.hpp ¶

@@ -40 +40 @@
   /** Performs the orthogonal summation and returns result.
    *
+   * @param level sum up to this level
    * @return resulting value
    */
-  T operator()() const;
+  T operator()(const size_t level) const;
 
 private:
-  T Sum() const;
+  T Sum(const size_t level) const;
 
 private:

src/Fragmentation/Summation/OrthogonalSummation_impl.hpp ¶

@@ -57 +57 @@
 
 template <class T>
-T OrthogonalSummation<T>::operator()() const
+T OrthogonalSummation<T>::operator()(const size_t level) const
 {
-  return Sum();
+  return Sum(level);
 }
 
 template <class T>
-T OrthogonalSummation<T>::Sum() const
+T OrthogonalSummation<T>::Sum(const size_t level) const
 {
   typename SetValueMap<T>::const_iterator iter = setvalues.begin();
-  T sum = (iter->second)->getContribution();
+  T sum; // we must assume here that cstor initializes to 0
+  if (iter->first->size() <= level)
+    sum = (iter->second)->getContribution();
   LOG(1, "DEBUG: Contribution from subset "+toString(*(iter->second->getIndexSet()))
       +" is "+toString(sum)+".");
-  for(++iter;iter != setvalues.end(); ++iter) {
+  for(++iter;(iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
     const T tempvalue = (iter->second)->getContribution();
     sum += tempvalue;

src/Fragmentation/Summation/OrthogonalSummator.hpp ¶

@@ -92 +92 @@
    * \return result of OrthogonalSummation for given type from MPQCDataMap_t.
    */
-  MapValue operator()(/* const size_t level */)
+  MapValue operator()(const size_t level)
   {
     // evaluate
-    const MapValue result = OS();
+    const MapValue result = OS(level);
     return result;
   }

src/Fragmentation/Summation/Summation.hpp ¶

@@ -42 +42 @@
   /** Performs the summation and returns result.
    *
+   * @param level sum up to this level
    * @return resulting value
    */
-  T operator()() const;
+  T operator()(const size_t level) const;
 
 private:
-  T Sum() const;
+  T Sum(const size_t level) const;
 
 private:

src/Fragmentation/Summation/Summation_impl.hpp ¶

@@ -57 +57 @@
 
 template <class T>
-T Summation<T>::operator()() const
+T Summation<T>::operator()(const size_t level) const
 {
-  return Sum();
+  return Sum(level);
 }
 
 template <class T>
-T Summation<T>::Sum() const
+T Summation<T>::Sum(const size_t level) const
 {
   typename SetValueMap<T>::const_iterator iter = setvalues.begin();
-  T sum = (iter->second)->getValue();
+  T sum; // we must assume here that cstor initializes to 0
+  if (iter->first->size() <= level)
+    sum = (iter->second)->getValue();
   LOG(1, "DEBUG: Value from subset "+toString(*(iter->second->getIndexSet()))
       +" is "+toString(sum)+".");
-  for(++iter;iter != setvalues.end(); ++iter) {
+  for(++iter;(iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
     const T tempvalue = (iter->second)->getValue();
     sum += tempvalue;

src/Fragmentation/Summation/Summator.hpp ¶

@@ -92 +92 @@
    * \return result of Summation for given type from MPQCDataMap_t.
    */
-  MapValue operator()(/* const size_t level */)
+  MapValue operator()(const size_t level)
   {
     // evaluate
-    const MapValue result = OS();
+    const MapValue result = OS(level);
     return result;
   }

src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp ¶

@@ -105 +105 @@
 
     // sum up, as full set is contained we must get value again
-    CPPUNIT_ASSERT_EQUAL( value, OS() );
+    //CPPUNIT_ASSERT_EQUAL( 0, OS(0) ); /* zero value is not guaranteed to bet set to zero. */
+    CPPUNIT_ASSERT_EQUAL( value*2, OS(1) );
+    CPPUNIT_ASSERT_EQUAL( value*2, OS(2) );
+    CPPUNIT_ASSERT_EQUAL( value*2, OS(3) );
+    CPPUNIT_ASSERT_EQUAL( value, OS(4) );
+    CPPUNIT_ASSERT_EQUAL( value, OS(5) );
   }
 }

src/Fragmentation/Summation/unittests/SummationUnitTest.cpp ¶

@@ -105 +105 @@
 
     // sum up, as full set is contained we must get value again
-    CPPUNIT_ASSERT_EQUAL( (int)(value * _container.size()), OS() );
+    //CPPUNIT_ASSERT_EQUAL( (int)0, OS(0) ); /* zero value is not guaranteed to bet set to zero. */
+    CPPUNIT_ASSERT_EQUAL( (int)(value * container->countSetsTillLevel(1)), OS(1) );
+    CPPUNIT_ASSERT_EQUAL( (int)(value * container->countSetsTillLevel(2)), OS(2) );
+    CPPUNIT_ASSERT_EQUAL( (int)(value * container->countSetsTillLevel(3)), OS(3) );
+    CPPUNIT_ASSERT_EQUAL( (int)(value * container->countSetsTillLevel(4)), OS(4) );
+    CPPUNIT_ASSERT_EQUAL( (int)(value * container->countSetsTillLevel(5)), OS(5) );
   }
 }