Changeset 2124aa for src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp

Timestamp:

Nov 11, 2016, 2:25:30 PM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_StructOpt_integration_tests, Automaking_mpqc_open, AutomationFragmentation_failures, 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_ChronosMutex, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, 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_IntegrationTest, 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, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, ThirdParty_MPQC_rebuilt_buildsystem, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, Ubuntu_1604_changes, stable

Children:

c738f1

Parents:

228340

git-author:

Frederik Heber <heber@…> (10/04/16 14:05:46)

git-committer:

Frederik Heber <heber@…> (11/11/16 14:25:30)

Message:

Extractors::reorderArgumentsByParticleTypes() rewritten to scan for all induced, connected subgraphs.

• after filtering the arguments down to the required particle types, we use the adjacency graph that is passed down from creating the SaturatedFragments, stored in various FragmentationResultContainers and finally used to state whether in Extractors::gatherAllSymmetricDistances() a distance represents a bond or not. In this graph we look for all subgraphs that are homologous to the graph specified by the derived EmpiricalPotential. For each accepted subgraph we then gather again all symmetric distances and concatenate them all.
• TESTFIX: Marked all potential fitting regression tests as XFAIL for the moment. On the one hand the homology container format changed (edges), and on the other hand we are in the middle of refactoring above function.
• added test using edges for ExtractorsUnitTest.
• lib dependency fixed for ..PotentialUnitTest.
• NOTE: boost::graph is incompatible with CodePattern's MEMDEBUG. Hence, includes are placed prior to memdebug's.

File:

• src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified) (1 diff)

src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp

@@ -98 +98 @@
     CPPUNIT_ASSERT( (args[i].distance >= 0) && (args[i].distance <= 4));
 }
+
+/** UnitTest for gatherAllSymmetricDistances() with edges
+ */
+void ExtractorsTest::gatherAllSymmetricDistances_edgesTest()
+{
+  // create positions
+  Fragment::positions_t positions;
+  Fragment::position_t pos(3, 0.);
+  for (double i = 0; i < 5; i+=1.) {
+    pos[0] = i;
+    positions.push_back(pos);
+  }
+  FragmentationEdges::edges_t edges;
+  for (size_t i=1;i<5;++i)
+    edges += FragmentationEdges::edge_t(i-1, i);
+
+  // create charges
+  Fragment::atomicnumbers_t atomicnumbers;
+  atomicnumbers += 6, 6, 1, 1, 1;
+
+  // create distances
+  FunctionModel::arguments_t args =
+      Extractors::gatherAllSymmetricDistances(positions, atomicnumbers, edges, 0);
+  CPPUNIT_ASSERT_EQUAL( (size_t)(5*4/2), args.size() );
+
+  // check created args
+  for (size_t i=0; i< 5*4/2; ++i) {
+    CPPUNIT_ASSERT( (args[i].distance >= 0) && (args[i].distance <= 4));
+    if ((args[i].indices.first+1) == args[i].indices.second)
+      CPPUNIT_ASSERT( args[i].bonded );
+  }
+}