Changeset a06042 for src/unittests

Timestamp:

Dec 4, 2010, 11:56:28 PM (14 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:

9f9b5a

Parents:

586055

git-author:

Frederik Heber <heber@…> (11/22/10 16:23:18)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:56:28)

Message:

SubspaceFactorizerUnittest::SubspaceTest() enhanced.

• Now projection matrices and therefrom eigenspace matrices are constructed correctly.

File:

• src/unittests/SubspaceFactorizerUnittest.cpp (modified) (2 diffs)

src/unittests/SubspaceFactorizerUnittest.cpp ¶

@@ -471 +471 @@
 void SubspaceFactorizerUnittest::SubspaceTest()
 {
+  Eigenspace::eigenvectorset CurrentEigenvectors;
+  Eigenspace::eigenvalueset CurrentEigenvalues;
+
   Log() << Verbose(0) << std::endl << std::endl;
   // create the total index set
-  Log() << Verbose(1) << "Generating full space ..." << std::endl;
   IndexSet AllIndices;
   for (size_t i=0;i<matrixdimension;++i)
     AllIndices.insert(i);
   Eigenspace FullSpace(AllIndices, *matrix);
+  Log() << Verbose(1) << "Generated full space: " << FullSpace << std::endl;
+
+  // generate first set of eigenvectors
+  // set to first guess, i.e. the unit vectors of R^matrixdimension
+  BOOST_FOREACH( size_t index, AllIndices) {
+    boost::shared_ptr<VectorContent> EV(new VectorContent(matrixdimension));
+    EV->setZero();
+    EV->at(index) = 1.;
+    CurrentEigenvectors.push_back(EV);
+    CurrentEigenvalues.push_back(0.);
+  }
+  FullSpace.setEigenpairs(CurrentEigenvectors, CurrentEigenvalues);
 
   Log() << Verbose(1) << "Generating sub spaces ..." << std::endl;
@@ -508 +522 @@
         Log() << Verbose(2) << "Subspace with dimension of 1 cannot contain other subspaces." << std::endl;
       }
-    }
+
+     }
   }