Changeset 91a565 for src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

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:

6d084a4

Parents:

28e203

git-author:

Frederik Heber <heber@…> (09/28/12 16:23:12)

git-committer:

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

Message:

DEBUG: Added some debugging output for constructed HomologyGraphs in FragmentationAutomationAction.

File:

• src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

@@ -412 +412 @@
   {
     // create graph from the force indices (i.e. with hydrogens)
+    LOG(1, "INFO: Creating new graph with " << **forceiter << ".");
     HomologyGraph graph(**forceiter);
+    LOG(1, "INFO: Created graph " << graph << ".");
     // obtain information for value of HomologyContainer entry with normal indices
     const IndexSet::ptr &index = *iter;
@@ -427 +429 @@
         "appendToHomologyFile() - cannot find index "+toString(*index)
         +" in FragmentResults.");
-    value.second = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.second);
+    // value.second = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.first); // values
+    value.second = boost::fusion::at_key<MPQCDataFused::energy_total>(energyiter->second.second); // contributions
     values.insert( std::make_pair( graph, value) );
   }
   homology_container.insert(values);
+
+  LOG(1, "INFO: Listing all present atomic ids ...");
+  std::stringstream output;
+  for (World::AtomIterator iter = World::getInstance().getAtomIter();
+      iter != World::getInstance().atomEnd(); ++iter)
+    output << (*iter)->getId() << " ";
+  LOG(1, "INFO: { " << output.str() << "} .");
+
+  // for debugging: print container
+  LOG(1, "INFO: Listing all present homologies ...");
+  for (HomologyContainer::container_t::const_iterator iter =
+      homology_container.begin(); iter != homology_container.end(); ++iter) {
+    LOG(1, "INFO: graph " << iter->first << " has Fragment "
+        << iter->second.first << " and associated energy " << iter->second.second << ".");
+  }
 
   // store homology container again