Changeset 2dd305 for src

Timestamp:

Dec 14, 2012, 5:39:42 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:

79398d

Parents:

bfbd4a

git-author:

Frederik Heber <heber@…> (09/28/12 10:31:51)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:42)

Message:

Split FragmentResults functionality in cstor into cstor and operator().

• this allows accessing IndexSetContainer's contents afterwards which is required in order to sensibly access the new map< IndexSet::ptr, MapType>.
• adapted call in FragmentationAutomationAction.

Location:

src

Files:

• Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)
• Fragmentation/Automation/FragmentationResults.cpp (modified) (2 diffs)
• Fragmentation/Automation/FragmentationResults.hpp (modified) (3 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -402 +402 @@
   HomologyContainer::container_t values;
   const size_t FragmentCounter = results.Result_perIndexSet_Energy.size();
-  KeySetsContainer KeySet;
-  parseKeySetFile(KeySet, KeySetFilename, FragmentCounter, NonHydrogenKeySets);
-  KeySetsContainer ForceKeySet;
-  parseKeySetFile(ForceKeySet, KeySetFilename, FragmentCounter, HydrogenKeySets);
 
   // convert KeySetContainer to IndexSetContainer
-  IndexSetContainer::ptr Container(new IndexSetContainer(KeySet));
-  IndexSetContainer::ptr ForceContainer(new IndexSetContainer(ForceKeySet));
-  const IndexSetContainer::Container_t Indices = Container->getContainer();
-  const IndexSetContainer::Container_t ForceIndices = ForceContainer->getContainer();
+  IndexSetContainer::ptr ForceContainer(new IndexSetContainer(results.getForceKeySet()));
+  const IndexSetContainer::Container_t &Indices = results.getContainer();
+  const IndexSetContainer::Container_t &ForceIndices = ForceContainer->getContainer();
   IndexSetContainer::Container_t::const_iterator iter = Indices.begin();
   IndexSetContainer::Container_t::const_iterator forceiter = ForceIndices.begin();
@@ -542 +537 @@
       fragmentData,
       longrangeData,
+      params.path.get());
+  results(
+      fragmentData,
+      longrangeData,
       fullsolutionData,
-      params.path.get(),
-      getNoAtomsFromAdjacencyFile(params.path.get()),
       full_sample);
-
   {
     LOG(1, "INFO: Parsing fragment files from " << params.path.get() << ".");

src/Fragmentation/Automation/FragmentationResults.cpp

@@ -62 +62 @@
     const std::map<JobId_t,MPQCData> &fragmentData,
     std::map<JobId_t,VMGData> &longrangeData,
-    const std::vector<VMGData> &fullsolutionData,
-    const std::string &KeySetFilename,
-    const size_t NoAtoms,
-    const std::vector<SamplingGrid> &full_sample)
+    const std::string &KeySetFilename)
 {
   // create lookup from job nr to fragment number
   size_t MPQCFragmentCounter = 0;
   const std::vector<JobId_t> mpqcjobids = extractJobIds<MPQCData>(fragmentData);
-  const std::map< JobId_t, size_t > MPQCMatrixNrLookup =
+  MPQCMatrixNrLookup =
       createMatrixNrLookup(mpqcjobids, MPQCFragmentCounter);
 
   size_t VMGFragmentCounter = 0;
   const std::vector<JobId_t> vmgjobids = extractJobIds<VMGData>(longrangeData);
-  const std::map< JobId_t, size_t > VMGMatrixNrLookup =
+  VMGMatrixNrLookup =
       createMatrixNrLookup(vmgjobids, VMGFragmentCounter);
 
   // initialise keysets
-  KeySetsContainer KeySet;
   parseKeySetFile(KeySet, KeySetFilename, MPQCFragmentCounter, NonHydrogenKeySets);
-  KeySetsContainer ForceKeySet;
   parseKeySetFile(ForceKeySet, KeySetFilename, MPQCFragmentCounter, HydrogenKeySets);
 
@@ -87 +82 @@
 
   // convert KeySetContainer to IndexSetContainer
-  IndexSetContainer::ptr container(new IndexSetContainer(KeySet));
+  container.reset(new IndexSetContainer(KeySet));
   // create the map of all keysets
-  SubsetMap::ptr subsetmap(new SubsetMap(*container));
-
+  subsetmap.reset(new SubsetMap(*container));
+}
+
+void FragmentationResults::operator()(
+    const std::map<JobId_t,MPQCData> &fragmentData,
+    std::map<JobId_t,VMGData> &longrangeData,
+    const std::vector<VMGData> &fullsolutionData,
+    const std::vector<SamplingGrid> &full_sample)
+{
   MaxLevel = subsetmap->getMaximumSetLevel();
   LOG(1, "INFO: Summing up results till level " << MaxLevel << ".");

src/Fragmentation/Automation/FragmentationResults.hpp

@@ -21 +21 @@
 #include "JobMarket/types.hpp"
 
+#include "Fragmentation/KeySetsContainer.hpp"
 #include "Fragmentation/Summation/IndexSet.hpp"
+#include "Fragmentation/Summation/IndexSetContainer.hpp"
+#include "Fragmentation/Summation/SubsetMap.hpp"
 
 #include "Jobs/MPQCData.hpp"
@@ -53 +56 @@
       const std::map<JobId_t,MPQCData> &fragmentData,
       std::map<JobId_t,VMGData> &longrangeData,
+      const std::string &KeySetFilename);
+
+  void operator()(
+      const std::map<JobId_t,MPQCData> &fragmentData,
+      std::map<JobId_t,VMGData> &longrangeData,
       const std::vector<VMGData> &fullsolutionData,
-      const std::string &KeySetFilename,
-      const size_t NoAtoms,
       const std::vector<SamplingGrid> &full_sample);
 
@@ -62 +68 @@
   }
 
+  IndexSetContainer::Container_t getContainer() const {
+    return container->getContainer();
+  }
+
+  const KeySetsContainer& getKeySet() const {
+    return KeySet;
+  }
+
+  const KeySetsContainer& getForceKeySet() const {
+    return ForceKeySet;
+  }
+
+private:
+  std::map< JobId_t, size_t > MPQCMatrixNrLookup;
+  std::map< JobId_t, size_t > VMGMatrixNrLookup;
+  KeySetsContainer KeySet;
+  KeySetsContainer ForceKeySet;
+  IndexSetContainer::ptr container;
+  SubsetMap::ptr subsetmap;
+
+public:
   //!> results per level of summed up energy
   std::vector<MPQCDataEnergyMap_t> Result_Energy_fused;