Changeset da098d2 for src/Fragmentation/Summation

Timestamp:

Sep 14, 2016, 6:43:45 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, 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_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, GeometryObjects, Gui_displays_atomic_force_velocity, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, RotateToPrincipalAxisSystem_UndoRedo, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

409a05

Parents:

3d444a

git-author:

Frederik Heber <heber@…> (06/12/16 07:46:35)

git-committer:

Frederik Heber <heber@…> (09/14/16 18:43:45)

Message:

..Summators and AllLevel..Summators pass through ZeroInstance, added ZeroInstanceInitializer.

• ZeroInstanceInitializer fills the boost::fusion::map with default values.
• this is handed to AllLevel..Summators that use ..Summators::setZeroInstance() if the present entry in the fusion map is unequal to ZeroInstance<T>.
• ..SumUpPerLevel instantiate a default set of zero instances and pass it on for the moment.

Location:

src/Fragmentation/Summation

Files:

• AllLevelOrthogonalSummator.hpp (modified) (6 diffs)
• AllLevelSummator.hpp (modified) (6 diffs)
• Containers/FragmentationLongRangeResults.cpp (modified) (2 diffs)
• Containers/FragmentationShortRangeResults.cpp (modified) (2 diffs)
• Makefile.am (modified) (1 diff)
• OrthogonalSumUpPerLevel.hpp (modified) (3 diffs)
• OrthogonalSummator.hpp (modified) (1 diff)
• SumUpPerLevel.hpp (modified) (2 diffs)
• Summator.hpp (modified) (1 diff)
• ZeroInstanceInitializer.hpp (added)

src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

@@ -21 +21 @@
 #include "Fragmentation/Summation/SubsetMap.hpp"
 #include "Fragmentation/Summation/OrthogonalSummator.hpp"
+#include "Fragmentation/Summation/ZeroInstance.hpp"
 
 #include "Fragmentation/Summation/printKeyNames.hpp"
@@ -39 +40 @@
    * \param _MatrixNrLookup lookup from job id to ordering in above vectors, if
    *        out of range this value is set to zero, hence ignored.
-   * \param _results vector place results into
+   * \param _levelresults vector place levelresults into
+   * \param _keysetresults results per index set, set by operator()
+   * \param _ZeroInstances zero instance to use in summation for each type
    */
   AllLevelOrthogonalSummator(
@@ -47 +50 @@
       const std::map< JobId_t, size_t > &_MatrixNrLookup,
       std::vector<MapType> &_levelresults,
-      std::map<IndexSet::ptr, std::pair<MapType, MapType> > &_keysetresults) :
+      std::map<IndexSet::ptr, std::pair<MapType, MapType> > &_keysetresults,
+      MapType &_ZeroInstances) :
     subsetmap(_subsetmap),
     data(_data),
@@ -53 +57 @@
     MatrixNrLookup(_MatrixNrLookup),
     levelresults(_levelresults),
-    keysetresults(_keysetresults)
+    keysetresults(_keysetresults),
+    ZeroInstances(_ZeroInstances)
   {
     ASSERT( levelresults.size() >= subsetmap->getMaximumSetLevel(),
@@ -73 +78 @@
         subsetmap, data, container, MatrixNrLookup
         );
+
+    // set zero instance
+    const MapValue &DesiredZeroInstance = boost::fusion::at_key<MapKey>(ZeroInstances);
+    if (DesiredZeroInstance != ZeroInstance<MapValue>())
+      sum_value.setZeroInstance(DesiredZeroInstance);
 
     // fill levelresults
@@ -113 +123 @@
   //!> map for IndexSet and its associated contribution
   keysetresults_t &keysetresults;
+  //!> map per type to sum of base/zero instances to enforce specific parameters in summation
+  MapType &ZeroInstances;
 };
 

src/Fragmentation/Summation/AllLevelSummator.hpp

@@ -21 +21 @@
 #include "Fragmentation/Summation/SubsetMap.hpp"
 #include "Fragmentation/Summation/Summator.hpp"
+#include "Fragmentation/Summation/ZeroInstance.hpp"
 
 #include "Fragmentation/Summation/printKeyNames.hpp"
@@ -40 +41 @@
    *        out of range this value is set to zero, hence ignored.
    * \param _levelresults vector place levelresults into
+   * \param _keysetresults results per index set, set by operator()
+   * \param _ZeroInstances zero instance to use in summation for each type
    */
   AllLevelSummator(
@@ -47 +50 @@
       const std::map< JobId_t, size_t > &_MatrixNrLookup,
       std::vector<MapType> &_levelresults,
-      std::map<IndexSet::ptr, std::pair<MapType, MapType> > &_keysetresults) :
+      std::map<IndexSet::ptr, std::pair<MapType, MapType> > &_keysetresults,
+      MapType &_ZeroInstances) :
     subsetmap(_subsetmap),
     data(_data),
@@ -53 +57 @@
     MatrixNrLookup(_MatrixNrLookup),
     levelresults(_levelresults),
-    keysetresults(_keysetresults)
+    keysetresults(_keysetresults),
+    ZeroInstances(_ZeroInstances)
   {
     ASSERT( levelresults.size() >= subsetmap->getMaximumSetLevel(),
@@ -73 +78 @@
         subsetmap, data, container, MatrixNrLookup
         );
+
+    // set zero instance
+    const MapValue &DesiredZeroInstance = boost::fusion::at_key<MapKey>(ZeroInstances);
+    if (DesiredZeroInstance != ZeroInstance<MapValue>())
+      sum_value.setZeroInstance(DesiredZeroInstance);
 
     // fill levelresults
@@ -113 +123 @@
   //!> map for IndexSet and its associated contribution
   keysetresults_t &keysetresults;
+  //!> map per type to sum of base/zero instances to enforce specific parameters in summation
+  MapType &ZeroInstances;
 };
 

src/Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp

@@ -130 +130 @@
     IndexedVectors::indices_t fullindices;
     if (hasLongRangeForces()) {
+      // initialize zero instance map
+      VMGDataForceMap_t ZeroInstances;
+      ZeroInstanceInitializer<VMGDataForceMap_t> initZeroInstance(ZeroInstances);
+      boost::mpl::for_each<VMGDataForceVector_t>(boost::ref(initZeroInstance));
+
       // force has extra data converter (this is similar to MPQCData's forces
       std::map<JobId_t, VMGDataForceMap_t> VMGData_Force_fused;
@@ -141 +146 @@
                   VMGMatrixNrLookup,
                   Result_ForceLongRange_fused,
-                  Result_perIndexSet_LongRange_Force);
+                  Result_perIndexSet_LongRange_Force,
+                  ZeroInstances);
       boost::mpl::for_each<VMGDataForceVector_t>(boost::ref(forceSummer));
       // build full force index set

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp

@@ -107 +107 @@
         Result_Time_fused, Result_perIndexSet_Time);
 
+    // initialize zero instance map
+    MPQCDataForceMap_t ZeroInstances;
+    ZeroInstanceInitializer<MPQCDataForceMap_t> initZeroInstance(ZeroInstances);
+    boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(initZeroInstance));
+
     // force has extra data converter
     std::map<JobId_t, MPQCDataForceMap_t> MPQCData_Force_fused;
@@ -117 +122 @@
                 MPQCMatrixNrLookup,
                 Result_Force_fused,
-                Result_perIndexSet_Force);
+                Result_perIndexSet_Force,
+                ZeroInstances);
     boost::mpl::for_each<MPQCDataForceVector_t>(boost::ref(forceSummer));
   }

src/Fragmentation/Summation/Makefile.am

@@ -29 +29 @@
         Fragmentation/Summation/writeIndexedTable.hpp \
         Fragmentation/Summation/writeTable.hpp \
-        Fragmentation/Summation/ZeroInstance.hpp
+        Fragmentation/Summation/ZeroInstance.hpp \
+        Fragmentation/Summation/ZeroInstanceInitializer.hpp
 
 

src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp

@@ -23 +23 @@
 #include "Fragmentation/Summation/IndexSet.hpp"
 #include "Fragmentation/Summation/IndexSetContainer.hpp"
+#include "Fragmentation/Summation/ZeroInstanceInitializer.hpp"
 
 #include "Fragmentation/Summation/Containers/MPQCData.hpp"
@@ -41 +42 @@
   std::map<JobId_t, TypeMap> Data_fused;
   convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
+
+  // initialize zero instance map
+  TypeMap ZeroInstances;
+  ZeroInstanceInitializer<TypeMap> initZeroInstance(ZeroInstances);
+  boost::mpl::for_each<TypeVector>(boost::ref(initZeroInstance));
+
   // instantiate summator
   levelresults.resize(subsetmap->getMaximumSetLevel());
@@ -49 +56 @@
               MatrixNrLookup,
               levelresults,
-              keysetresults);
+              keysetresults,
+              ZeroInstances);
   // sum up for each type key in TypeVector
   boost::mpl::for_each<TypeVector>(boost::ref(Summer));

src/Fragmentation/Summation/OrthogonalSummator.hpp

@@ -103 +103 @@
   }
 
+  /** Setter for the zero instance to use as the base in orthogonal summation.
+   *
+   * \sa OrthogonalSummation::setZeroInstance() for explanations.
+   *
+   * \param _zeroinstance
+   */
+  void setZeroInstance(const MapValue &_zeroinstance)
+  {
+    OS.setZeroInstance(_zeroinstance);
+  }
+
   /** Getter for the contribution of the SetValue<> to a specific \a index.
    *

src/Fragmentation/Summation/SumUpPerLevel.hpp

@@ -40 +40 @@
   std::map<JobId_t, TypeMap> Data_fused;
   convertDataTo<TypeData, TypeMap>(fragmentData, Data_fused);
+
+  // initialize zero instance map
+  TypeMap ZeroInstances;
+  ZeroInstanceInitializer<TypeMap> initZeroInstance(ZeroInstances);
+  boost::mpl::for_each<TypeVector>(boost::ref(initZeroInstance));
+
   // instantiate summator
   levelresults.resize(subsetmap->getMaximumSetLevel());
@@ -48 +54 @@
               MatrixNrLookup,
               levelresults,
-              keysetresults);
+              keysetresults,
+              ZeroInstances);
   // sum up for each type key in TypeVector
   boost::mpl::for_each<TypeVector>(boost::ref(Summer));

src/Fragmentation/Summation/Summator.hpp

@@ -103 +103 @@
   }
 
+  /** Setter for the zero instance to use as the base in summation.
+   *
+   * \sa Summation::setZeroInstance() for explanations.
+   *
+   * \param _zeroinstance
+   */
+  void setZeroInstance(const MapValue &_zeroinstance)
+  {
+    OS.setZeroInstance(_zeroinstance);
+  }
 
   /** Getter for the contribution of the SetValue<> to a specific \a index.