Changeset d449a9 for src/Actions/FragmentationAction/FitPotentialAction.cpp

Timestamp:

Aug 9, 2013, 2:20:35 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:

f0025d

Parents:

1e1098

git-author:

Frederik Heber <heber@…> (06/24/13 09:08:12)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:35)

Message:

Split off parsing and saving of homologies into new Actions.

File:

• src/Actions/FragmentationAction/FitPotentialAction.cpp (modified) (3 diffs)

src/Actions/FragmentationAction/FitPotentialAction.cpp

@@ -152 +152 @@
     LOG(0, "STATUS: I'm training now a set of potentials parsed from "
         << params.potential_file.get().string() << " on a fragment "
-        << fragmentnumbers << " on data from " << params.homology_file.get() << ".");
+        << fragmentnumbers << " on data from World's homologies.");
 
   } else {
@@ -168 +168 @@
 
       LOG(0, "STATUS: I'm training now a " << params.potentialtype.get()
-          << " potential on charges " << chargenumbers << " on data from "
-          << params.homology_file.get() << ".");
+          << " potential on charges " << chargenumbers << " on data from World's homologies.");
 
       // register desired potential and an additional constant one
@@ -186 +185 @@
 
   // parse homologies into container
-  HomologyContainer homologies;
-  if (boost::filesystem::exists(params.homology_file.get())) {
-    std::ifstream returnstream(params.homology_file.get().string().c_str());
-    if (returnstream.good()) {
-      boost::archive::text_iarchive ia(returnstream);
-      ia >> homologies;
-    } else {
-      ELOG(0, "Failed to parse from " << params.homology_file.get().string() << ".");
-      return Action::failure;
-    }
-    returnstream.close();
-  } else {
-    ELOG(0, params.homology_file.get() << " does not exist.");
-    return Action::failure;
-  }
+  HomologyContainer &homologies = World::getInstance().getHomologies();
 
   // first we try to look into the HomologyContainer