Changeset c8d13f5 for src/Fragmentation/Summation/Containers

Timestamp:

Oct 17, 2013, 7:24:25 AM (11 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:

16893f

Parents:

47cee7

git-author:

Frederik Heber <heber@…> (09/28/13 09:35:15)

git-committer:

Frederik Heber <heber@…> (10/17/13 07:24:25)

Message:

Summed up results are now handed-over to FragmentationResultContainer by AnalyseFragmentationResultsAction.

• we do not use fusion::maps here but write out real maps with IndexSet::ptr to MPQCData (but we fill in only energy_t.total so far).
• TESTFIX: index was not written and tab/newline-hiccup in .._IndexedEnergy.dat

Location:

src/Fragmentation/Summation/Containers

Files:

• FragmentationResultContainer.cpp (modified) (1 diff)
• FragmentationResultContainer.hpp (modified) (7 diffs)
• FragmentationShortRangeResults.cpp (modified) (2 diffs)
• FragmentationShortRangeResults.hpp (modified) (1 diff)

src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp

@@ -96 +96 @@
 }
 
+void FragmentationResultContainer::addShortRangeSummedResults(
+    const FragmentationShortRangeResults::summedshortrange_t &_summedshortrange
+    )
+{
+  OBSERVE;
+  summedshortrange.insert(_summedshortrange.begin(), _summedshortrange.end());
+}
+
 #ifdef HAVE_VMG
 const FragmentationResultContainer::longrangedata_t&

src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp

@@ -29 +29 @@
 
 #include "Fragmentation/KeySetsContainer.hpp"
+#include "Fragmentation/Summation/IndexSet.hpp"
+#include "Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp"
 #include "Fragmentation/Summation/Containers/MPQCData.hpp"
+#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
 #ifdef HAVE_VMG
 #include "Fragmentation/Summation/Containers/VMGData.hpp"
@@ -94 +97 @@
       );
 
+  /** Adds a a set of summed short range results.
+   *
+   * Adds all the containers to the ones present in this instance.
+   *
+   * \param _summedshortrange energy results per index set
+   */
+  void addShortRangeSummedResults(
+      const FragmentationShortRangeResults::summedshortrange_t &_summedshortrange
+      );
+
   /** Adds given cycles to internal keyset list.
    *
@@ -111 +124 @@
     forcekeysets.clear();
     shortrangedata.clear();
+    summedshortrange.clear();
 #ifdef HAVE_VMG
     longrangedata.clear();
@@ -121 +135 @@
   const KeySetsContainer &getForceKeySets() const  { return forcekeysets; }
   const shortrangedata_t& getShortRangeResults() const  { return shortrangedata; }
+  const FragmentationShortRangeResults::summedshortrange_t& getShortRangeSummedResults() const  { return summedshortrange; }
 #ifdef HAVE_VMG
   const longrangedata_t& getLongRangeResults() const;
@@ -141 +156 @@
   //! container of all cycle keysets
   KeySetsContainer cycles;
+  //!> container for summed up results per index set
+  FragmentationShortRangeResults::summedshortrange_t summedshortrange;
 
 #ifdef HAVE_VMG
@@ -158 +175 @@
     if (version > 0)
       ar & cycles;
+    if (version > 1)
+      ar & summedshortrange;
 #ifdef HAVE_VMG
     ar & longrangedata;
@@ -165 +184 @@
 
 // version for serialized information associated to FragmentationResultContainer
-BOOST_CLASS_VERSION(FragmentationResultContainer, 1)
+BOOST_CLASS_VERSION(FragmentationResultContainer, 2)
 
 #endif /* FRAGMENTATIONRESULTCONTAINER_HPP_ */

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp

@@ -39 +39 @@
 #include "FragmentationShortRangeResults.hpp"
 
+#include <boost/fusion/container/map.hpp>
 #include <boost/mpl/for_each.hpp>
 #include <boost/mpl/remove.hpp>
@@ -117 +118 @@
   }
 }
+
+const FragmentationShortRangeResults::summedshortrange_t
+FragmentationShortRangeResults::getSummedShortRangeResults() const
+{
+  summedshortrange_t results;
+  typedef std::map<IndexSet::ptr, std::pair<MPQCDataEnergyMap_t,MPQCDataEnergyMap_t> > maptype_t;
+  for (typename maptype_t::const_iterator resultiter = Result_perIndexSet_Energy.begin();
+      resultiter != Result_perIndexSet_Energy.end(); ++resultiter) {
+    MPQCData values;
+    values.energies.total = boost::fusion::at_key<MPQCDataFused::energy_total>(resultiter->second.first);
+    MPQCData contributions;
+    contributions.energies.total = boost::fusion::at_key<MPQCDataFused::energy_total>(resultiter->second.second);
+    results.insert( std::make_pair( resultiter->first, std::make_pair(values, contributions) ) );
+  }
+  return results;
+}

src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp

@@ -79 +79 @@
   }
 
+  typedef std::map<IndexSet::ptr, std::pair<MPQCData,MPQCData> > summedshortrange_t;
+  const summedshortrange_t getSummedShortRangeResults() const;
+
 private:
   void initLookups(