Changeset da098d2 for src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp

Timestamp:

Sep 14, 2016, 6:43:45 PM (9 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, Candidate_v1.7.0, 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.

File:

• src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) (6 diffs)

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;
 };