Changeset bf1d1b for src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.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/unittests/HomologyContainerUnitTest.cpp (modified) (3 diffs)

src/Fragmentation/Homology/unittests/HomologyContainerUnitTest.cpp

@@ -100 +100 @@
   positions[0][0] = 2.;
   Fragment dummy2(positions, charges);
+  HomologyContainer::value_t value1;
+  value1.fragment = dummy1;
+  value1.energy = 1.;
+  HomologyContainer::value_t value2;
+  value2.fragment = dummy2;
+  value2.energy = 1.5;
+  HomologyContainer::value_t value3;
+  value3.fragment = dummy;
+  value3.energy = 2.;
   container +=
-      std::make_pair( graph, std::make_pair(dummy1, 1.) ),
-      std::make_pair( graph, std::make_pair(dummy2, 1.5) ),
-      std::make_pair( othergraph, std::make_pair(dummy, 2.) );
+      std::make_pair( graph, value1 ),
+      std::make_pair( graph, value2 ),
+      std::make_pair( othergraph, value3 );
   // create HomologyContainer
   Keys = new HomologyContainer(container);
@@ -126 +135 @@
   Fragment::charges_t charges(1,1.);
   Fragment dummy(positions, charges);
+  HomologyContainer::value_t value;
+  value.fragment = dummy;
+  value.energy = 1.;
   newcontainer +=
-      std::make_pair( graph, std::make_pair(dummy, 1.) );
+      std::make_pair( graph, value );
 
   Keys->insert(newcontainer);
@@ -148 +160 @@
   Fragment::charges_t charges(1,1.);
   Fragment dummy(positions, charges);
+  HomologyContainer::value_t value;
+  value.fragment = dummy;
+  value.energy = 1.;
   newcontainer +=
-      std::make_pair( graph, std::make_pair(dummy, 1.) );
+      std::make_pair( graph, value );
 
   HomologyContainer other(newcontainer);