Changeset bf1d1b for src/Fragmentation/Homology/HomologyContainer.cpp

Timestamp:

Aug 9, 2013, 2:20:36 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:

e355b31

Parents:

ff09f3

git-author:

Frederik Heber <heber@…> (07/04/13 08:49:28)

git-committer:

Frederik Heber <heber@…> (08/09/13 14:20:36)

Message:

HomologyContainer now stores full struct as value to HomologyGraph key.

• this structure does not only contain fragment and energy but also the sampled charge and potential distribution.
• added version handling to HomologyContainer::value_t serialization.
• added option "store-grids" to AnalyseFragmentationResultsAction.
• TESTFIX: adapted HomologyContainerUnitTest such that new values are correctly constructed.

File:

• src/Fragmentation/Homology/HomologyContainer.cpp (modified) (1 diff)

src/Fragmentation/Homology/HomologyContainer.cpp

@@ -62 +62 @@
       iter != homologycontainer.container.end(); ++iter) {
     out << "Graph: " << iter->first
-        << ", (Fragment " << iter->second.first
-        << ":" << iter->second.second << ")\n";
+        << ", (Fragment " << iter->second.fragment
+        << ":" << iter->second.energy
+        << ":" << iter->second.charge_distribution.integral()
+        << ")\n";
   }
   return out;
+}
+
+bool HomologyContainer::value_t::operator==(const value_t &othervalue) const
+{
+  if (fragment != othervalue.fragment)
+    return false;
+  if (energy != othervalue.energy)
+    return false;
+  if (charge_distribution != othervalue.charge_distribution)
+    return false;
+  if (potential_distribution != othervalue.potential_distribution)
+    return false;
+  return true;
 }