Changeset d203350 for src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

Timestamp:

Sep 9, 2016, 5:23:11 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, 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, Candidate_v1.7.1, 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, Fixes, 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, 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, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, 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:

f83e26

Parents:

73a5f7

git-author:

Frederik Heber <heber@…> (09/04/16 15:23:52)

git-committer:

Frederik Heber <heber@…> (09/09/16 17:23:11)

Message:

Removed parsing and saving of fragment results in analyse-fragment-results and fragmentation-automation.

• TESTFIX: regression test analyse-fragment-results now needs to call parse-fragment-results before analysis.

File:

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

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -598 +598 @@
   bool status=true;
 
-  /// if file is given, parse from file into ResultsContainer
+  /// get data and keysets from 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.");
-      STATUS("AnalyseFragmentResultsAction failed: missing results file.");
-      return Action::failure;
-    }
-  }
-
-  /// get data and keysets from ResultsContainer
   const std::map<JobId_t, MPQCData> &shortrangedata = container.getShortRangeResults();
   const KeySetsContainer &keysets = container.getKeySets();