Changeset a06042 for src/LinearAlgebra/Subspace.cpp

Timestamp:

Dec 4, 2010, 11:56:28 PM (15 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, Candidate_v1.7.0, 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/LinearAlgebra/Subspace.cpp (modified) (2 diffs)

src/LinearAlgebra/Subspace.cpp

@@ -37 +37 @@
 Subspace::Subspace(indexset & _s, Eigenspace &_FullSpace) :
   Eigenspace(_s),
-  ProjectToSubspace(_s.size(), _FullSpace.getIndices().size()),
-  ProjectFromSubspace(_FullSpace.getIndices().size(), _s.size()),
+  ProjectToSubspace(_FullSpace.getIndices().size(), _s.size()),
+  ProjectFromSubspace(_s.size(), _FullSpace.getIndices().size()),
   FullSpace(_FullSpace)
-{}
+{
+  // create projection matrices
+  createProjectionMatrices();
+
+  // create eigenspace matrices
+  projectFullSpaceMatrixToSubspace();
+}
 
 
@@ -212 +218 @@
 }
 
+
+/** Creates the projection matrix from Subspace::FullSpace::EigenvectorMatrix.
+ * We simply copy the respective eigenvectors from Subspace::FullSpace into
+ * Subspace::Eigenvectors.
+ */
+void Subspace::createProjectionMatrices()
+{
+  // first ProjectToSubspace
+
+  // generate column vectors
+  std::vector< boost::shared_ptr<VectorContent> > ColumnVectors;
+  for (size_t i = 0; i < Indices.size(); ++i) {
+    boost::shared_ptr<VectorContent> p(ProjectToSubspace.getColumnVector(i));
+    ColumnVectors.push_back( p );
+  }
+
+  // then copy from real eigenvectors
+  size_t localindex = 0;
+  BOOST_FOREACH(size_t iter, Indices) {
+    *ColumnVectors[localindex] = FullSpace.getEigenvector(iter);
+    localindex++;
+  }
+  Log() << Verbose(2) << "ProjectionToSubspace matrix is " << ProjectToSubspace << std::endl;
+
+  // then ProjectFromSubspace is just transposed
+  ProjectFromSubspace = ((const MatrixContent)ProjectToSubspace).transpose();
+  Log() << Verbose(2) << "ProjectFromSubspace matrix is " << ProjectFromSubspace << std::endl;
+}
+
+
+/** Creates the subspace matrix by projecting down the FullSpace::EigenspaceMatrix.
+ *  We just perform \f$M = P^t \cdot A \cdot P\f$, when P are the projection matrix,
+ *  A the full matrix and M the subspace matrix.
+ */
+void Subspace::projectFullSpaceMatrixToSubspace()
+{
+  // construct small matrix
+  EigenspaceMatrix = ProjectFromSubspace * FullSpace.getEigenspaceMatrix() * ProjectToSubspace;
+  Log() << Verbose(2) << "EigenspaceMatrix matrix is " << EigenspaceMatrix << std::endl;
+}