Changeset 55e1bc for src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

Timestamp:

Apr 15, 2013, 6:13:22 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:

658485

Parents:

a3427f

git-author:

Frederik Heber <heber@…> (04/11/13 11:04:34)

git-committer:

Frederik Heber <heber@…> (04/15/13 18:13:22)

Message:

FragmentationResultContainer is serializable.

• FragmentationAutomationAction stores container in file if given.
• AnalyseFragmentationResultsAction parses container from file if given.
• this means that calculation of results and analysis can now either be done jointly in one go or split into two separate calls of molecuilder.
• added regression test for AnalyseFragmentationResults.

File:

• src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (1 diff)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -283 +283 @@
 Action::state_ptr FragmentationAnalyseFragmentationResultsAction::performCall() {
 
-  // TODO: Get data and keysets from ResultsContainer
+  // if file is given, parse from file into resultscontainer
   FragmentationResultContainer& container = FragmentationResultContainer::getInstance();
+  if (!params.resultsfile.get().empty()) {
+    boost::filesystem::path resultsfile = params.resultsfile.get();
+    if (boost::filesystem::exists(resultsfile)) {
+      LOG(1, "INFO: Parsing results from " << resultsfile.string() << ".");
+      std::ifstream returnstream(resultsfile.string().c_str());
+      if (returnstream.good()) {
+        boost::archive::text_iarchive ia(returnstream);
+        ia >> container;
+      }
+    } else {
+      ELOG(1, "Given file" << resultsfile.string() << " does not exist.");
+    }
+  }
+
+  // get data and keysets from ResultsContainer
   const std::map<JobId_t, MPQCData> &shortrangedata = container.getShortRangeResults();
   const KeySetsContainer &keysets = container.getKeySets();
   const KeySetsContainer &forcekeysets = container.getForceKeySets();
   const bool DoLongrange = container.areFullRangeResultsPresent();
+
+  if (keysets.KeySets.empty()) {
+    ELOG(2, "There are no results in the container.");
+    return Action::failure;
+  }
 
   FragmentationShortRangeResults shortrangeresults(shortrangedata, keysets, forcekeysets);