Changeset 27e6a7 for src/Actions

Timestamp:

Sep 9, 2016, 8:22:09 AM (8 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, 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_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, 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:

647148

Parents:

ce70d25

git-author:

Frederik Heber <heber@…> (09/01/16 20:31:09)

git-committer:

Frederik Heber <heber@…> (09/09/16 08:22:09)

Message:

Enhanced verbosity of printed homologous graphs.

Location:

src/Actions

Files:

• FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (2 diffs)
• PotentialAction/FitPotentialAction.cpp (modified) (2 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -315 +315 @@
     LOG(1, "INFO: Creating new graph with " << **forceiter << ".");
     HomologyGraph graph(**forceiter);
-    LOG(2, "DEBUG: Created graph " << graph << ".");
     const IndexSet::ptr &index = *iter;
     if (!(**forceiter).contains(**iter)) {
@@ -338 +337 @@
     }
     value.fragment = boost::fusion::at_key<MPQCDataFused::fragment>(fragmentiter->second.first);
+    LOG(1, "DEBUG: Created graph " << graph << " to fragment " << value.fragment << ".");
 
     // obtain energy

src/Actions/PotentialAction/FitPotentialAction.cpp

@@ -118 +118 @@
   const HomologyContainer &homologies = World::getInstance().getHomologies();
 
-  // first we try to look into the HomologyContainer
-  LOG(1, "INFO: Listing all present homologies ...");
-  for (HomologyContainer::container_t::const_iterator iter =
-      homologies.begin(); iter != homologies.end(); ++iter) {
-    LOG(1, "INFO: graph " << iter->first
-        << " has Fragment " << iter->second.fragment
-        << ", associated energy " << iter->second.energy
-        << ", and sampled grid integral " << iter->second.charge_distribution.integral()
-        << ".");
-  }
-
   // then we ought to pick the right HomologyGraph ...
   const HomologyGraph graph =
@@ -138 +127 @@
     STATUS("Specific fragment "+toString(fragmentnumbers)+" not found in homologies!");
     return Action::failure;
+  }
+
+  // for debugging we list all matching fragments
+  HomologyContainer::range_t graphrange = homologies.getHomologousGraphs(graph);
+  LOG(1, "INFO: Listing all matching homologous graphs ...");
+  for (HomologyContainer::container_t::const_iterator iter =
+      graphrange.first; iter != graphrange.second; ++iter) {
+    LOG(1, "INFO: graph " << iter->first
+        << " has Fragment " << iter->second.fragment
+        << ", associated energy " << iter->second.energy
+        << ", and sampled grid integral " << iter->second.charge_distribution.integral()
+        << ".");
   }